Crystallographic mechanism of inverse twinning in ordered β′-CuZn alloy
Institute of Scientific and Technical Information of China (English)
毛卫民
2000-01-01
The basic process of mechanical twinning in β’-CuZn phase, as an example of B2 structured metals, has been analyzed under the rolling stresses. The behavior of inverse twinning in B2 structured metals is discussed in terms of mechanics and crystallographic stability. It is shown that the inverse twinning could remain the B2 structure, and the resulting strains will have the lowest resistance during the rolling deformation of the polycrystalline.
Crystallographic mechanism of inverse twinning in ordered β'-CuZn alloy
Institute of Scientific and Technical Information of China (English)
无
2000-01-01
The basic process of mechanical twinning in β'-CuZn phase, as an example of B2 structured metals, has been analyzed under the rolling stresses. The behavior of inverse twinning in B2 structured metals is discussed in terms of mechanics and crystallographic stability. It is shown that the inverse twinning could remain the B2 structure, and the resulting strains will have the lowest resistance during the rolling deformation of the polycrystalline.
INVERSE CENTER LOCATION PROBLEM ON A TREE
Institute of Scientific and Technical Information of China (English)
无
2008-01-01
This paper discusses the inverse center location problem restricted on a tree with different costs and bound constraints.The authors first show that the problem can be formulated as a series of combinatorial linear programs,then an O(|V|2 log |V|)time algorithm to solve the problem is presented.For the equal cost case,the authors further give an O(|V|)time algorithm.
Rosenbaum, Gerd; Alkire, Randy W; Evans, Gwyndaf; Rotella, Frank J; Lazarski, Krzystof; Zhang, Rong Guang; Ginell, Stephan L; Duke, Norma; Naday, Istvan; Lazarz, Jack; Molitsky, Michael J; Keefe, Lisa; Gonczy, John; Rock, Larry; Sanishvili, Ruslan; Walsh, Martin A; Westbrook, Edwin; Joachimiak, Andrzej
2006-01-01
The 19ID undulator beamline of the Structure Biology Center has been designed and built to take full advantage of the high flux, brilliance and quality of X-ray beams delivered by the Advanced Photon Source. The beamline optics are capable of delivering monochromatic X-rays with photon energies from 3.5 to 20 keV (3.5-0.6 A wavelength) with fluxes up to 8-18 x 10(12) photons s(-1) (depending on photon energy) onto cryogenically cooled crystal samples. The size of the beam (full width at half-maximum) at the sample position can be varied from 2.2 mm x 1.0 mm (horizontal x vertical, unfocused) to 0.083 mm x 0.020 mm in its fully focused configuration. Specimen-to-detector distances of between 100 mm and 1500 mm can be used. The high flexibility, inherent in the design of the optics, coupled with a kappa-geometry goniometer and beamline control software allows optimal strategies to be adopted in protein crystallographic experiments, thus maximizing the chances of their success. A large-area mosaic 3 x 3 CCD detector allows high-quality diffraction data to be measured rapidly to the crystal diffraction limits. The beamline layout and the X-ray optical and endstation components are described in detail, and the results of representative crystallographic experiments are presented.
Zhao, Tian-Zhang; Zhang, Guang-Liang; Song, Hong-Wu; Cheng, Ming; Zhang, Shi-Hong
2014-09-01
The texture difference between the center and sub-surface of pearlitic steel wires, which were manufactured by continuous cold drawing, was investigated by orientation distribution function based on electron back-scattered diffraction at different drawing passes. A perfect fiber texture parallel to drawing direction develops gradually with drawing strain increasing at the wire center, while at the sub-surface, a quasi fiber texture with the orientation nearly parallel to the circumferential direction is found. This texture at the sub-surface is softer than the perfect fiber texture in tension. The reasons for this texture difference and influences on the wire's mechanical properties are discussed.
Llibre, Jaume; Ramírez, Rafael; Ramírez, Valentín
2017-09-01
We consider polynomial vector fields X with a linear type and with homogenous nonlinearities. It is well-known that X has a center at the origin if and only if X has an analytic first integral of the form H =1/2 (x2 +y2) + ∑ j = 3 ∞Hj, where Hj =Hj (x , y) is a homogenous polynomial of degree j. The classical center-focus problem already studied by H. Poincaré consists in distinguishing when the origin of X is either a center or a focus. In this paper we study the inverse center-focus problem. In particular for a given analytic function H defined in a neighborhood of the origin we want to determine the homogenous polynomials in such a way that H is a first integral of X and consequently the origin of X will be a center. We study the particular case of centers which have a local analytic first integral of the form H =1/2 (x2 +y2) (1 + ∑ j = 1 ∞ϒj) , in a neighborhood of the origin, where ϒj is a convenient homogenous polynomial of degree j, for j ≥ 1. These centers are called weak centers, they contain the class of center studied by Alwash and Lloyd, the uniform isochronous centers and the isochronous holomorphic centers, but they do not coincide with the class of isochronous centers. We give a classification of the weak centers for quadratic and cubic vector fields with homogenous nonlinearities.
Crystallographic topology and its applications
Energy Technology Data Exchange (ETDEWEB)
Johnson, C.K.; Burnett, M.N. [Oak Ridge National Lab., TN (United States); Dunbar, W.D. [Simon`s Rock Coll., Great Barrington, MA (United States). Div. of Natural Sciences and Mathematics
1996-10-01
Geometric topology and structural crystallography concepts are combined to define a new area we call Structural Crystallographic Topology, which may be of interest to both crystallographers and mathematicians. In this paper, we represent crystallographic symmetry groups by orbifolds and crystal structures by Morse - functions. The Morse function uses mildly overlapping Gaussian thermal-motion probability density functions centered on atomic sites to form a critical net with peak, pass, pale, and pit critical points joined into a graph by density gradient-flow separatrices. Critical net crystal structure drawings can be made with the ORTEP-III graphics pro- An orbifold consists of an underlying topological space with an embedded singular set that represents the Wyckoff sites of the crystallographic group. An orbifold for a point group, plane group, or space group is derived by gluing together equivalent edges or faces of a crystallographic asymmetric unit. The critical-net-on-orbifold model incorporates the classical invariant lattice complexes of crystallography and allows concise quotient-space topological illustrations to be drawn without the repetition that is characteristic of normal crystal structure drawings.
Shoberg, Tom; Stein, Seth
1994-01-01
Spreading center segments that have experienced a complex tectonic history including rift propagation may have a complicated signature in bathymetric and magnetic anomaly data. To gain insight into the history of such regions, we have developed techniques in which both the magnetic anomaly patterns and seafloor fabric trends are predicted theoretically, and the combined predictions are compared numerically with the data to estimate best fitting parameters for the propagation history. Fitting functions are constructed to help determine which model best matches the digitized fabric and magnetic anomaly data. Such functions offer statistical criteria for choosing the best fit model. We use this approach to resolve the propagation history of the Cobb Offset along the Juan de Fuca ridge. In this example, the magnetic anomaly data prove more useful in defining the geometry of the propagation events, while the fabric, with its greater temporal resolution, is more useful for constraining the rate of propagation. It thus appears that joint inversion of magnetic and seafloor fabric data can be valuable in tectonic analyses.
Crystallographic Information Resources
Glasser, Leslie
2016-01-01
Crystallographic information provides the fundamental basis for understanding the properties and behavior of materials. This data, such as chemical composition, unit cell dimensions, space group, and atomic positions, derives from the primary literature--that is, from published experimental measurement or theoretical calculation. Although the…
Camargo-Junior, Franklin; Ackermann, Marko; Loss, Jefferson F; Sacco, Isabel C N
2013-12-01
The aim of this study was to investigate the effect of errors in the location of the center of pressure (5 and 10 mm) on lower limb joint moment uncertainties at different gait velocities (1.0, 1.5, and 2.0 m/s). Our hypotheses were that the absolute joint moment uncertainties would be gradually reduced from distal to proximal joints and from higher to lower velocities. Joint moments of five healthy young adults were calculated by inverse dynamics using the bottom-up approach, depending on which estimate the uncertainty propagated. Results indicated that there is a linear relationship between errors in center of pressure and joint moment uncertainties. The absolute moment peak uncertainties expressed on the anatomic reference frames decreased from distal to proximal joints, confirming our first hypothesis, except for the abduction moments. There was an increase in moment uncertainty (up to 0.04 N m/kg for the 10 mm error in the center of pressure) from the lower to higher gait velocity, confirming our second hypothesis, although, once again, not for hip or knee abduction. Finally, depending on the plane of movement and the joint, relative uncertainties experienced variation (between 5 and 31%), and the knee joint moments were the most affected.
Macromolecular crystallographic estructure refinement
Directory of Open Access Journals (Sweden)
Afonine, Pavel V.
2015-04-01
Full Text Available Model refinement is a key step in crystallographic structure determination that ensures final atomic structure of macromolecule represents measured diffraction data as good as possible. Several decades have been put into developing methods and computational tools to streamline this step. In this manuscript we provide a brief overview of major milestones of crystallographic computing and methods development pertinent to structure refinement.El refinamiento es un paso clave en el proceso de determinación de una estructura cristalográfica al garantizar que la estructura atómica de la macromolécula final represente de la mejor manera posible los datos de difracción. Han hecho falta varias décadas para poder desarrollar nuevos métodos y herramientas computacionales dirigidas a dinamizar esta etapa. En este artículo ofrecemos un breve resumen de los principales hitos en la computación cristalográfica y de los nuevos métodos relevantes para el refinamiento de estructuras.
Phaser crystallographic software.
McCoy, Airlie J; Grosse-Kunstleve, Ralf W; Adams, Paul D; Winn, Martyn D; Storoni, Laurent C; Read, Randy J
2007-08-01
Phaser is a program for phasing macromolecular crystal structures by both molecular replacement and experimental phasing methods. The novel phasing algorithms implemented in Phaser have been developed using maximum likelihood and multivariate statistics. For molecular replacement, the new algorithms have proved to be significantly better than traditional methods in discriminating correct solutions from noise, and for single-wavelength anomalous dispersion experimental phasing, the new algorithms, which account for correlations between F(+) and F(-), give better phases (lower mean phase error with respect to the phases given by the refined structure) than those that use mean F and anomalous differences DeltaF. One of the design concepts of Phaser was that it be capable of a high degree of automation. To this end, Phaser (written in C++) can be called directly from Python, although it can also be called using traditional CCP4 keyword-style input. Phaser is a platform for future development of improved phasing methods and their release, including source code, to the crystallographic community.
CIF (Crystallographic Information File): A Standard for Crystallographic Data Interchange
Brown, I. D.
1996-01-01
The Crystallographic Information File (CIF) uses the self-defining STAR file structure. This requires the creation of a dictionary of data names and definitions. A basic dictionary of terms needed to describe the crystal structures of small molecules was approved in 1991 and is currently used for the submission of papers to Acta Crystallographica C. A number of extensions to this dictionary are in preparation. By storing the dictionary itself as a STAR file, the definitions and relationships in the CIF dictionary become computer interpretable. This offers many possibilities for the automatic handling of crystallographic information. PMID:27805170
Authier, A.
2010-01-01
This article describes the circumstances of the establishment of the European Crystallographic Committee, now the European Crystallographic Association, a regional associate of the IUCr, and of the European Crystallographic Meetings.
The Crystallographic Information File (CIF
Directory of Open Access Journals (Sweden)
I D Brown
2006-11-01
Full Text Available The Crystallographic Information File (CIF, owned by the International Union of Crystallography, is a file structure based on tag-value ASCII pairs with tags defined in machine-readable dictionaries. The crystallographic community publishes and archives large quantities of numeric information generated by crystal structure determinations, and CIF's acceptance was assured by its adoption as the submission format for Acta Crystallographica and by the obvious needs of the community. CIF's strength lies in its dictionaries, which define most of the concepts of crystallography; its weakness is the difficulty of writing software that exploits its full potential.
Crystallographic effects during micromachining — A finite-element model
Song, Shin-Hyung; Choi, Woo Chun
2015-07-01
Mechanical micromachining is a powerful and effective way for manufacturing small sized machine parts. Even though the micromachining process is similar to the traditional machining, the material behavior during the process is much different. In particular, many researchers report that the basic mechanics of the work material is affected by microstructures and their crystallographic orientations. For example, crystallographic orientations of the work material have significant influence on force response, chip formation and surface finish. In order to thoroughly understand the effect of crystallographic orientations on the micromachining process, finite-element model (FEM) simulating orthogonal cutting process of single crystallographic material was presented. For modeling the work material, rate sensitive single crystal plasticity of face-centered cubic (FCC) crystal was implemented. For the chip formation during the simulation, element deletion technique was used. The simulation model is developed using ABAQUS/explicit with user material subroutine via user material subroutine (VUMAT). Simulations showed that variation of the specific cutting energy at different crystallographic orientations of work material shows significant anisotropy. The developed FEM model can be a useful prediction tool of micromachining of crystalline materials.
Crystallographic Lattice Boltzmann Method
Namburi, Manjusha; Krithivasan, Siddharth; Ansumali, Santosh
2016-01-01
Current approaches to Direct Numerical Simulation (DNS) are computationally quite expensive for most realistic scientific and engineering applications of Fluid Dynamics such as automobiles or atmospheric flows. The Lattice Boltzmann Method (LBM), with its simplified kinetic descriptions, has emerged as an important tool for simulating hydrodynamics. In a heterogeneous computing environment, it is often preferred due to its flexibility and better parallel scaling. However, direct simulation of realistic applications, without the use of turbulence models, remains a distant dream even with highly efficient methods such as LBM. In LBM, a fictitious lattice with suitable isotropy in the velocity space is considered to recover Navier-Stokes hydrodynamics in macroscopic limit. The same lattice is mapped onto a cartesian grid for spatial discretization of the kinetic equation. In this paper, we present an inverted argument of the LBM, by making spatial discretization as the central theme. We argue that the optimal spatial discretization for LBM is a Body Centered Cubic (BCC) arrangement of grid points. We illustrate an order-of-magnitude gain in efficiency for LBM and thus a significant progress towards feasibility of DNS for realistic flows. PMID:27251098
Triboluminescence dominated by crystallographic orientation
Wang, Kuifang; Ma, Liran; Xu, Xuefeng; Wen, Shizhu; Luo, Jianbin
2016-05-01
Triboluminescence (TL) is an optical phenomenon that has a long and varied history with broad applications, such as damage detection, X-ray source, and mass health monitoring sensor. So far, the properties and mechanisms of TL remain not completely understood. The TL properties emitted during the sliding contact between Al2O3 and SiO2 surfaces were studied along different crystallographic orientations. In this study, the TL intensity of Al2O3 was significantly enhanced as Al2O3 surface was along a particular crystallographic orientation, which is an unconventional phenomenon. TL enhancement of Al2O3 was not affected by air atmosphere and atomic stocking mode of Al2O3. The enhancement mechanism of Al2O3 may be influenced by the surface state of Al2O3. This work provides a new method to control the intensity of TL and novel ideas to elucidate the TL mechanism.
Crystallographic properties of fertilizer compounds
Energy Technology Data Exchange (ETDEWEB)
Frazier, A.W.; Dillard, E.F.; Thrasher, R.D.; Waerstad, K.R.; Hunter, S.R.; Kohler, J.J.; Scheib, R.M.
1991-02-01
This bulletin is a compilation of crystallographic data collected at NFERC on 450 fertilizer-related compounds. In TVA's fertilizer R and D program, petrographic examination, XRD, and infrared spectroscopy are combined with conventional chemical analysis methods in identifying the individual compounds that occur in fertilizer materials. This handbook brings together the results of these characterization studies and supplemental crystallographic data from the literature. It is in one-compound-per-page, loose-leaf format, ordered alphabetically by IUPAC name. Indexes provided include IUPAC name, formula, group, alternate formula, synonyms, x-ray data, optical data. Tables are given for solids, compounds in commercial MAP and DAP, and matrix materials in phosphate rock.
Ryu, Yun Beom; Lee, Jung Woo; Park, Yo Han; Lim, Man Sup; Cho, Ji Woong; Jeon, Jang Yong
2016-02-01
Single incision laparoscopic cholecystectomy (SILC) is generally performed with the use of inverse triangulation. In this study, we performed 3-channel or 4-channel SILC without the use of inverse triangulation. We evaluated the adequacy and feasibility of SILC using our surgical method. We retrospectively reviewed our series of 309 SILCs performed between March 2014 and February 2015. Among 309 SILCs, male were 148 and female were 161 patients, mean age was 48.7 ± 15.3 years old and mean body mass index was 24.8 ± 3.8 kg/m(2). Forty patients had previously undergone abdominal surgery including 6 cases of upper abdominal surgery. SILC after percutaneous transhepatic gallbladder (GB) drainage was completed in 8.7% of cases. There were 10 cases of emergency SILC. SILC was performed for noncomplicated GB including symptomatic GB stone and polyp in 66.7% of cases, acute cholecystitis in 33.3%. Overall, 96.8% of procedures were successfully completed without additional port. The reason for addition of an extra port or open conversion included technical difficulties due to severe adhesion and bleeding. The mean operating time was 60.7 ± 22.3 minutes. The overall complication rate was 4.8%: 9 patients of wound seroma, 1 case of bile leakage from GB bed, 4 cases of intra-abdominal abscess or fluid collection, and 1 case of incisional hernia were developed. There was no case of common bile duct injury. Our surgical method of SILC without the use of inverse triangulation is safe, feasible and effective technique.
Montesinos Amilibia, José María
2010-01-01
In the late 19th century Fedorov, Schoenflies, and Barlow classified the seventeen wallpaper groups (two-dimensional crystallographic groups, five of them direct movements and twelve of them inverse movements) and the 320 three-dimensional crystallographic groups. In order to get the lists of groups, they all used the same geometric strategy: to combine all possible movements and study them case by case. Later on, Zassenhaus developed a purely algebraic algorithm which allowed him to u...
Internet Based Open Access Crystallographic Databases
Upreti, Girish; Seipel, Bjoern; Harvey, Morgan; Garrick, Will; Moeck, Peter
2006-05-01
Two freely accessible crystallographic databases are discussed: the Crystallographic Open Database (COD, http://crystallography.net) which contains over 37,000 crystal structures, and the Nano-Crystallography Database (NCD, http://nanocrystallography.research.pdx.edu) which we recently started to support image-based nanocrystallography and (nano) materials science education. Both databases collect crystallographic relevant information in a standardized format; the Crystallographic Information File (CIF). CIF is the standard file format adopted by the International Union of Crystallography (http://iucr.org) for the archiving and distribution of crystallographic information. A subset of the COD, the Predicted Crystallographic Online Database, allows for 3D structural displays of structural polyhedra and wireframes of approximately 2,600 entries. Since electron microscopist are interested in simple, yet technologically important materials, the crystallographic information for those materials will be included in our database. At our NCD site, entries in the COD and the NCD can be visualized in three dimensions (3D) along with (2D) lattice fringe fingerprints plots. The latter supports the identification of unknown nanocrystal phases from high-resolution transmission electron microscopy (HRTEM) images. Morphological crystal information from the database ``Bestimmungstabellen f"ur Kristalle/ ???????????? ??????????,'' (A.K. Boldyrew and W.W. Doliwo-Dobrowolsky, Zentrales Wissenschaftlichers Institute der Geologie und Sch"urfung, Leningrad/ Moscow, 1937/1939) will also be included in the NCD to support image-based nanocrystallography in 3D.
The New NRL Crystallographic Database
Mehl, Michael; Curtarolo, Stefano; Hicks, David; Toher, Cormac; Levy, Ohad; Hart, Gus
For many years the Naval Research Laboratory maintained an online graphical database of crystal structures for a wide variety of materials. This database has now been redesigned, updated and integrated with the AFLOW framework for high throughput computational materials discovery (http://materials.duke.edu/aflow.html). For each structure we provide an image showing the atomic positions; the primitive vectors of the lattice and the basis vectors of every atom in the unit cell; the space group and Wyckoff positions; Pearson symbols; common names; and Strukturbericht designations, where available. References for each structure are provided, as well as a Crystallographic Information File (CIF). The database currently includes almost 300 entries and will be continuously updated and expanded. It enables easy search of the various structures based on their underlying symmetries, either by Bravais lattice, Pearson symbol, Strukturbericht designation or commonly used prototypes. The talk will describe the features of the database, and highlight its utility for high throughput computational materials design. Work at NRL is funded by a Contract with the Duke University Department of Mechanical Engineering.
Defining the Crystallographic Fingerprint of Extraterrestrial Treasures
Forman, L. V.; Bland, P. A.; Timms, N. E.; Daly, L.; Benedix, G. K.; Trimby, P. W.
2016-08-01
An approach to determine the crystallographic fingerprint of chondritic matrix grains, which is complimentary to the geochemical signature commonly identified to constrain some aspects of the petrogenesis of a sample.
Nexus, crystallographic computing all around the world.
Cranswick, Lachlan Michael David; Bisson, William; Cockcroft, Jeremy Karl
2008-01-01
Crystallographic Nexus CD-ROMs, containing a range of free crystallographic software for single-crystal and powder diffraction available on the Internet, have been distributed on request since 1996. The free CD is made in the form of a ;virtual Internet' with the main intent of benefiting crystallographers with inadequate Internet access. The IUCr funds an annual/biennial update which is distributed to known previous recipients. Feedback from current recipients indicates the CD is still useful. The most current IUCr-funded CD is being produced by the CCP14 project at University College London and The Royal Institution UK for distribution to the ECM 2007 and AsCA 2007 conferences.
Non-Crystallographic Symmetry in Packing Spaces
Directory of Open Access Journals (Sweden)
Valery G. Rau
2013-01-01
Full Text Available In the following, isomorphism of an arbitrary finite group of symmetry, non-crystallographic symmetry (quaternion groups, Pauli matrices groups, and other abstract subgroups, in addition to the permutation group, are considered. Application of finite groups of permutations to the packing space determines space tilings by policubes (polyominoes and forms a structure. Such an approach establishes the computer design of abstract groups of symmetry. Every finite discrete model of the real structure is an element of symmetry groups, including non-crystallographic ones. The set packing spaces of the same order N characterizes discrete deformation transformations of the structure.
Ingram, WT
2012-01-01
Inverse limits provide a powerful tool for constructing complicated spaces from simple ones. They also turn the study of a dynamical system consisting of a space and a self-map into a study of a (likely more complicated) space and a self-homeomorphism. In four chapters along with an appendix containing background material the authors develop the theory of inverse limits. The book begins with an introduction through inverse limits on [0,1] before moving to a general treatment of the subject. Special topics in continuum theory complete the book. Although it is not a book on dynamics, the influen
Quantum crystallographic charge density of urea
Directory of Open Access Journals (Sweden)
Michael E. Wall
2016-07-01
Full Text Available Standard X-ray crystallography methods use free-atom models to calculate mean unit-cell charge densities. Real molecules, however, have shared charge that is not captured accurately using free-atom models. To address this limitation, a charge density model of crystalline urea was calculated using high-level quantum theory and was refined against publicly available ultra-high-resolution experimental Bragg data, including the effects of atomic displacement parameters. The resulting quantum crystallographic model was compared with models obtained using spherical atom or multipole methods. Despite using only the same number of free parameters as the spherical atom model, the agreement of the quantum model with the data is comparable to the multipole model. The static, theoretical crystalline charge density of the quantum model is distinct from the multipole model, indicating the quantum model provides substantially new information. Hydrogen thermal ellipsoids in the quantum model were very similar to those obtained using neutron crystallography, indicating that quantum crystallography can increase the accuracy of the X-ray crystallographic atomic displacement parameters. The results demonstrate the feasibility and benefits of integrating fully periodic quantum charge density calculations into ultra-high-resolution X-ray crystallographic model building and refinement.
Crystallographic theory of the martensitic transformation
Directory of Open Access Journals (Sweden)
Edwar A. Torres-López
2014-08-01
Full Text Available The martensitic transformation is one of the most researched topics in the materials science during the 20th century. The second half of this century was mainly remembered by the development of several theories related with the kinetics of phase transformation, the mechanisms involved in the nucleation phenomenon, and the way as the crystallographic change is produced. In this paper are described the fundamental concepts that are defined in the crystallographic framework of the martensitic transformation. The study is focused on the application of the most outstanding crystallographic models: the Bain; the Wechsler, Lieberman & Read; and the Bowles & Mackenzie. The topic is presented based upon the particular features of the martensitic transformation, such as its non-diffusional character, type of interface between parent (austenite and product (martensite phases, the formation of substructural defects, and the shape change; all of these features are mathematically described by equations aimed to predict how the transformation will take place rather than to explain the actual movement of the atoms within the structure. This mathematical development is known as the Phenomenological Theory of Martensite Crystallography (PTMC.
A preliminary neutron crystallographic study of thaumatin
Energy Technology Data Exchange (ETDEWEB)
Teixeira, Susana C. M. [ILL-EMBL Deuteration Laboratory, Partnership for Structural Biology, 6 Rue Jules Horowitz, 38042 Grenoble (France); Institut Laue Langevin, 6 Rue Jules Horowitz, 38042 Grenoble (France); EPSAM and ISTM, Keele University, Staffordshire ST5 5BG (United Kingdom); Blakeley, Matthew P. [Institut Laue Langevin, 6 Rue Jules Horowitz, 38042 Grenoble (France); Leal, Ricardo M. F. [ILL-EMBL Deuteration Laboratory, Partnership for Structural Biology, 6 Rue Jules Horowitz, 38042 Grenoble (France); Institut Laue Langevin, 6 Rue Jules Horowitz, 38042 Grenoble (France); EPSAM and ISTM, Keele University, Staffordshire ST5 5BG (United Kingdom); ESRF, 6 Rue Jules Horowitz, BP-220, 38043 Grenoble (France); Mitchell, Edward P. [EPSAM and ISTM, Keele University, Staffordshire ST5 5BG (United Kingdom); ESRF, 6 Rue Jules Horowitz, BP-220, 38043 Grenoble (France); Forsyth, V. Trevor, E-mail: tforsyth@ill.fr [ILL-EMBL Deuteration Laboratory, Partnership for Structural Biology, 6 Rue Jules Horowitz, 38042 Grenoble (France); Institut Laue Langevin, 6 Rue Jules Horowitz, 38042 Grenoble (France); EPSAM and ISTM, Keele University, Staffordshire ST5 5BG (United Kingdom)
2008-05-01
Preliminary neutron crystallographic data from the sweet protein thaumatin have been recorded using the LADI-III diffractometer at the Institut Laue Langevin (ILL). The results illustrate the feasibility of a full neutron structural analysis aimed at further understanding the molecular basis of the perception of sweet taste. Such an analysis will exploit the use of perdeuterated thaumatin. A preliminary neutron crystallographic study of the sweet protein thaumatin is presented. Large hydrogenated crystals were prepared in deuterated crystallization buffer using the gel-acupuncture method. Data were collected to a resolution of 2 Å on the LADI-III diffractometer at the Institut Laue Langevin (ILL). The results demonstrate the feasibility of a full neutron crystallographic analysis of this structure aimed at providing relevant information on the location of H atoms, the distribution of charge on the protein surface and localized water in the structure. This information will be of interest for understanding the specificity of thaumatin–receptor interactions and will contribute to further understanding of the molecular mechanisms underlying the perception of taste.
Quantum crystallographic charge density of urea.
Wall, Michael E
2016-07-01
Standard X-ray crystallography methods use free-atom models to calculate mean unit-cell charge densities. Real molecules, however, have shared charge that is not captured accurately using free-atom models. To address this limitation, a charge density model of crystalline urea was calculated using high-level quantum theory and was refined against publicly available ultra-high-resolution experimental Bragg data, including the effects of atomic displacement parameters. The resulting quantum crystallographic model was compared with models obtained using spherical atom or multipole methods. Despite using only the same number of free parameters as the spherical atom model, the agreement of the quantum model with the data is comparable to the multipole model. The static, theoretical crystalline charge density of the quantum model is distinct from the multipole model, indicating the quantum model provides substantially new information. Hydrogen thermal ellipsoids in the quantum model were very similar to those obtained using neutron crystallography, indicating that quantum crystallography can increase the accuracy of the X-ray crystallographic atomic displacement parameters. The results demonstrate the feasibility and benefits of integrating fully periodic quantum charge density calculations into ultra-high-resolution X-ray crystallographic model building and refinement.
Quantum crystallographic charge density of urea
Wall, Michael E.
2016-01-01
Standard X-ray crystallography methods use free-atom models to calculate mean unit-cell charge densities. Real molecules, however, have shared charge that is not captured accurately using free-atom models. To address this limitation, a charge density model of crystalline urea was calculated using high-level quantum theory and was refined against publicly available ultra-high-resolution experimental Bragg data, including the effects of atomic displacement parameters. The resulting quantum crystallographic model was compared with models obtained using spherical atom or multipole methods. Despite using only the same number of free parameters as the spherical atom model, the agreement of the quantum model with the data is comparable to the multipole model. The static, theoretical crystalline charge density of the quantum model is distinct from the multipole model, indicating the quantum model provides substantially new information. Hydrogen thermal ellipsoids in the quantum model were very similar to those obtained using neutron crystallography, indicating that quantum crystallography can increase the accuracy of the X-ray crystallographic atomic displacement parameters. The results demonstrate the feasibility and benefits of integrating fully periodic quantum charge density calculations into ultra-high-resolution X-ray crystallographic model building and refinement. PMID:27437111
World directory of crystallographers and of other scientists employing crystallographic methods
Filippini, G; Hashizume, H; Torriani, I; Duax, W
1995-01-01
The 9th edition of the World Directory of Crystallographers and of Other Scientists Employing Crystallographic Methods, which contains 7907 entries embracing 72 countries, differs considerably from the 8th edition, published in 1990. The content has been updated, and the methods used to acquire the information presented and to produce this new edition of the Directory have involved the latest advances in technology. The Directory is now also available as a regularly updated electronic database, accessible via e-mail, Telnet, Gopher, World-Wide Web, and Mosaic. Full details are given in an Appendix to the printed edition.
Malepaard, J.
2007-01-01
Balansschikkingen (of negatief gebonden of-constructies) zijn volgens de in dit artikel ontwikkelde hypothese inverse disjuncties (id's). Het zijn tweeledige zinnen waarvan het eerste lid een verplichte negatieve of minimaliserende constituent bevat en het tweede lid met of begint. Evenals
Crystallographic Analysis of Tapering of ADP Crystallites
Institute of Scientific and Technical Information of China (English)
无
2006-01-01
On the basis of crystallographic characteristics of ADP (ammonium dihydrogen phosphate) crystals and the selected growth conditions, the growth habit of ADP crystals was studied. In comparison with pyramidal planes, the growth rate of prismatic faces is slower and more sensitive to the additives and impurities for ADP crystals. When the supersaturation is low, the advance of growth steps on prismatic face can be blocked by ethanol or impurities, the crystal morphology is changed from the tetragonal prism to shuttle (i.e., the tapered shape). The tapering formation of ADP crystallites was structurally studied in a novel view.
Transuranic Hybrid Materials: Crystallographic and Computational Metrics of Supramolecular Assembly
Energy Technology Data Exchange (ETDEWEB)
Surbella, Robert G. [Department; Ducati, Lucas C. [Department; Pellegrini, Kristi L. [Pacific Northwest National Laboratory, 902 Battelle Boulevard, Richland, Washington 99354, United States; McNamara, Bruce K. [Pacific Northwest National Laboratory, 902 Battelle Boulevard, Richland, Washington 99354, United States; Autschbach, Jochen [Department; Schwantes, Jon M. [Pacific Northwest National Laboratory, 902 Battelle Boulevard, Richland, Washington 99354, United States; Cahill, Christopher L. [Department
2017-07-26
A family of twelve supramolecular [AnO2Cl4]2- (An = U, Np, Pu) containing compounds assembled via hydrogen and halogen bonds donated by substituted 4-X-pyridinium cations (X = H, Cl, Br, I) is reported. These materials were prepared from a room-temperature synthesis wherein crystallization of unhydrolyzed and valence pure [An(VI)O2Cl4]2- (An = U, Np, Pu) tectons are the norm. We present a hierarchy of assembly criteria based on crystallographic observations, and subsequently quantify the strengths of the non-covalent interactions using Kohn-Sham density functional calculations. We provide, for the first time, a detailed description of the electrostatic potentials (ESPs) of the actinyl tetrahalide dianions and reconcile crystallographically observed structural motifs and non-covalent interaction (NCI) acceptor-donor pairings. Our findings indicate that the average electrostatic potential across the halogen ligands (the acceptors) changes by only ~2 kJ mol-1 across the AnO22+ series, indicating the magnitude of the potential is independent of the metal center. The role of the cation is therefore critical in directing structural motifs and dictating the resulting hydrogen and halogen bond strengths, the former being stronger due to the positive charge centralized on the pyridyl nitrogen N-H+. Subsequent analyses using the Quantum theory of atoms in molecules (QTAIM) and natural bond orbital (NBO) approaches support this conclusion and highlight the structure directing role of the cations. Whereas one can infer that the 2 Columbic attraction is the driver for assembly, the contribution of the non-covalent interaction is to direct the molecular-level arrangement (or disposition) of the tectons.
Orbits of crystallographic embedding of non-crystallographic groups and applications to virology.
Twarock, Reidun; Valiunas, Motiejus; Zappa, Emilio
2015-11-01
The architecture of infinite structures with non-crystallographic symmetries can be modelled via aperiodic tilings, but a systematic construction method for finite structures with non-crystallographic symmetry at different radial levels is still lacking. This paper presents a group theoretical method for the construction of finite nested point sets with non-crystallographic symmetry. Akin to the construction of quasicrystals, a non-crystallographic group G is embedded into the point group P of a higher-dimensional lattice and the chains of all G-containing subgroups are constructed. The orbits of lattice points under such subgroups are determined, and it is shown that their projection into a lower-dimensional G-invariant subspace consists of nested point sets with G-symmetry at each radial level. The number of different radial levels is bounded by the index of G in the subgroup of P. In the case of icosahedral symmetry, all subgroup chains are determined explicitly and it is illustrated that these point sets in projection provide blueprints that approximate the organization of simple viral capsids, encoding information on the structural organization of capsid proteins and the genomic material collectively, based on two case studies. Contrary to the affine extensions previously introduced, these orbits endow virus architecture with an underlying finite group structure, which lends itself better to the modelling of dynamic properties than its infinite-dimensional counterpart.
Collaborative annotation of 3D crystallographic models.
Hunter, J; Henderson, M; Khan, I
2007-01-01
This paper describes the AnnoCryst system-a tool that was designed to enable authenticated collaborators to share online discussions about 3D crystallographic structures through the asynchronous attachment, storage, and retrieval of annotations. Annotations are personal comments, interpretations, questions, assessments, or references that can be attached to files, data, digital objects, or Web pages. The AnnoCryst system enables annotations to be attached to 3D crystallographic models retrieved from either private local repositories (e.g., Fedora) or public online databases (e.g., Protein Data Bank or Inorganic Crystal Structure Database) via a Web browser. The system uses the Jmol plugin for viewing and manipulating the 3D crystal structures but extends Jmol by providing an additional interface through which annotations can be created, attached, stored, searched, browsed, and retrieved. The annotations are stored on a standardized Web annotation server (Annotea), which has been extended to support 3D macromolecular structures. Finally, the system is embedded within a security framework that is capable of authenticating users and restricting access only to trusted colleagues.
X-ray crystallographic studies of metalloproteins.
Volbeda, Anne
2014-01-01
Many proteins require metals for their physiological function. In combination with spectroscopic characterizations, X-ray crystallography is a very powerful method to correlate the function of protein-bound metal sites with their structure. Due to their special X-ray scattering properties, specific metals may be located in metalloprotein structures and eventually used for phasing the diffracted X-rays by the method of Multi-wavelength Anomalous Dispersion (MAD). How this is done is the principle subject of this chapter. Attention is also given to the crystallographic characterization of different oxidation states of redox active metals and to the complication of structural changes that may be induced by X-ray irradiation of protein crystals.
Crystallographic dependence of CO activation on cobalt catalysts: HCP versus FCC.
Liu, Jin-Xun; Su, Hai-Yan; Sun, Da-Peng; Zhang, Bing-Yan; Li, Wei-Xue
2013-11-06
Identifying the structure sensitivity of catalysts in reactions, such as Fischer-Tropsch synthesis from CO and H2 over cobalt catalysts, is an important yet challenging issue in heterogeneous catalysis. Based on a first-principles kinetic study, we find for the first time that CO activation on hexagonal close-packed (HCP) Co not only has much higher intrinsic activity than that of face centered-cubic (FCC) Co but also prefers a different reaction route, i.e., direct dissociation with HCP Co but H-assisted dissociation on the FCC Co. The origin is identified from the formation of various denser yet favorable active sites on HCP Co not available for FCC Co, due to their distinct crystallographic structure and morphology. The great dependence of the activity on the crystallographic structure and morphology of the catalysts revealed here may open a new avenue for better, stable catalysts with maximum mass-specific reactivity.
Shape and crystallographic orientation of nanodiamonds for quantum sensing.
Ong, S Y; Chipaux, M; Nagl, A; Schirhagl, R
2017-01-23
Nanodiamonds with dimensions down to a few tens of nanometers containing nitrogen-vacancy (NV) color centers have revealed their potential as powerful and versatile quantum sensors with a unique combination of spatial resolution and sensitivity. The NV centers allow transducing physical properties, such as strain, temperature, and electric or magnetic field, to an optical transition that can be detected in the single photon range. For example, this makes it possible to sense a single electron spin or a few nuclear spins by detecting their magnetic resonance. The location and orientation of these defects with respect to the diamond surface play a crucial role in interpreting the data and predicting their sensitivities. Despite its relevance, the geometry of these nanodiamonds has never been thoroughly investigated. Without accurate data, spherical models have been applied to interpret or predict results in the past. With the use of High Resolution Transmission Electron Microscopy (HR-TEM), Scanning Electron Microscopy (SEM) and Atomic Force Microscopy (AFM), we investigated nanodiamonds with an average hydrodynamic diameter of 25 nm (the most common type for quantum sensing) and found a flake-like geometry, with 23.2 nm and 4.5 nm being the average lateral and vertical dimensions. We have also found evidence for a preferred crystallographic orientation of the main facet in the (110) direction. Furthermore, we discuss the consequences of this difference in geometry on diamond-based applications. Shape not only influences the creation efficiency of nitrogen-vacancy centers and their quantum coherence properties (and thus sensing performance), but also the optical properties of the nanodiamonds, their interaction with living cells, and their surface chemistry.
Crystallographic orientation dependent etching of graphene layers
Energy Technology Data Exchange (ETDEWEB)
Nemes-Incze, Peter; Biro, Laszlo Peter [Research Institute for Technical Physics and Materials Science, PO. Box 49, 1525 Budapest (Hungary); Magda, Gabor [Budapest University of Technology and Economics (BME), PO Box 91, 1521 Budapest (Hungary); Kamaras, Katalin [Research Institute for Solid State Physics and Optics, Hungarian Academy of Sciences, PO Box 49, 1525, Budapest (Hungary)
2010-04-15
Graphene has gripped the scientific community ever since its discovery in 2004, with very promising electronic properties and hopes to integrate graphene into nanoelectronic devices. For graphene to make its way into electronic devices, two major obstacles have to be overcome: reproducible preparation of large area graphene samples and patterning techniques to obtain functional components. In this paper we present a graphene etching technique, which is crystallographic orientation selective and allows for the patterning of graphene layers using a chemical reduction process. The process involves the reduction of the SiO{sub 2} support by the carbon in the graphene itself. This reaction only occurs at the sample edges and does not result in the degradation of the graphene crystal lattice itself. However, we have observed evidence of strong hole doping in our etched samples. This etching technique opens up new possibilities in graphene patterning and modification. (copyright 2010 WILEY-VCH Verlag GmbH and Co. KGaA, Weinheim) (orig.)
Determination of crystallographic intensities from sparse data
Directory of Open Access Journals (Sweden)
Kartik Ayyer
2015-01-01
Full Text Available X-ray serial microcrystallography involves the collection and merging of frames of diffraction data from randomly oriented protein microcrystals. The number of diffracted X-rays in each frame is limited by radiation damage, and this number decreases with crystal size. The data in the frame are said to be sparse if too few X-rays are collected to determine the orientation of the microcrystal. It is commonly assumed that sparse crystal diffraction frames cannot be merged, thereby setting a lower limit to the size of microcrystals that may be merged with a given source fluence. The EMC algorithm [Loh & Elser (2009, Phys. Rev. E, 80, 026705] has previously been applied to reconstruct structures from sparse noncrystalline data of objects with unknown orientations [Philipp et al. (2012, Opt. Express, 20, 13129–13137; Ayyer et al. (2014, Opt. Express, 22, 2403–2413]. Here, it is shown that sparse data which cannot be oriented on a per-frame basis can be used effectively as crystallographic data. As a proof-of-principle, reconstruction of the three-dimensional diffraction intensity using sparse data frames from a 1.35 kDa molecule crystal is demonstrated. The results suggest that serial microcrystallography is, in principle, not limited by the fluence of the X-ray source, and collection of complete data sets should be feasible at, for instance, storage-ring X-ray sources.
Electron diffraction study of {alpha}-AlMnSi crystals including non-crystallographic axes
Energy Technology Data Exchange (ETDEWEB)
Song, G.L.; Bursill, L.A.
1997-06-01
The structure of crystalline {alpha}-AlMnSi is examined by electron diffraction. Six distinct zone axes are examined, including both normal crystallographic and non-crystallographic zones axes, allowing the space group symmetry to be studied. Electron diffraction patterns characteristic of Pm3-bar were obtained for thicker specimens. However, for very thin specimens, as used for HRTEM imaging, the electron diffraction patterns were characteristic of Im3-bar space group symmetry. The structural basis of the Pm3-bar to Im3-bar transformation may be understood in terms of an analysis of the icosahedral structural elements located at the corners and body-centers of the cubic unit cell. A method for indexing the non-crystallographic zone axis diffraction patterns is described. An electron diffraction pattern of the 5-fold axis of the quasicrystalline phase i-AlMnSi is also included; this is compared with the experimental results and calculations for the [0{tau}1] axis of Pm3-bar and Im3-bar crystalline phases. 26 refs., 4 tabs., 7 figs.
Topological inverse semigroups
Institute of Scientific and Technical Information of China (English)
ZHU Yongwen
2004-01-01
That the projective limit of any projective system of compact inverse semigroups is also a compact inverse semigroup,the injective limit of any injective system of inverse semigroups is also an inverse semigroup, and that a compact inverse semigroup is topologically isomorphic to a strict projective limit of compact metric inverse semigroups are proved. It is also demonstrated that Horn (S,T) is a topological inverse semigroup provided that S or T is a topological inverse semigroup with some other conditions. Being proved by means of the combination of topological semigroup theory with inverse semigroup theory,all these results generalize the corresponding ones related to topological semigroups or topological groups.
Crystallographic interpretation of Galois symmetries for magnetic pentagonal ring
Milewski, J.; Lulek, T.; Łabuz, M.
2017-03-01
Galois symmetry of exact Bethe Ansatz eigenstates for the magnetic pentagonal ring within the XXX model are investigated by a comparison with crystallographic constructions of space groups. It follows that the arithmetic symmetry of Bethe parameters for the interior of the Brillouin zone admits crystallographic interpretation, in terms of the periodic square Z2 ×Z2 , that is the two-dimensional crystal lattice with Born-Karman period two in both directions.
Maximum a posteriori estimation of crystallographic phases in X-ray diffraction tomography
Energy Technology Data Exchange (ETDEWEB)
Gürsoy, Doǧa; Bicer, Tekin; Almer, Jonathan D.; Kettimuthu, Rajkumar; Stock, Stuart; De Carlo, Francesco
2015-06-13
A maximum a posteriori approach is proposed for X-ray diffraction tomography for reconstructing three-dimensional spatial distribution of crystallographic phases and orientations of polycrystalline materials. The approach maximizes the a posteriori density which includes a Poisson log-likelihood and an a priori term that reinforces expected solution properties such as smoothness or local continuity. The reconstruction method is validated with experimental data acquired from a section of the spinous process of a porcine vertebra collected at the 1-ID-C beamline of the Advanced Photon Source, at Argonne National Laboratory. The reconstruction results show significant improvement in the reduction of aliasing and streaking artefacts, and improved robustness to noise and undersampling compared to conventional analytical inversion approaches. The approach has the potential to reduce data acquisition times, and significantly improve beamtime efficiency.
Crystallographic orientation and concentric layers in spicules of calcareous sponges.
Rossi, André Linhares; Ribeiro, Bárbara; Lemos, Moara; Werckmann, Jacques; Borojevic, Radovan; Fromont, Jane; Klautau, Michelle; Farina, Marcos
2016-11-01
In this work, the crystallography of calcareous sponges (Porifera) spicules and the organization pattern of the concentric layers present in their inner structure were investigated in 10 species of the subclass Calcaronea and three species of the subclass Calcinea. Polished spicules had specific concentric patterns that varied depending on the plane in which the spicules were sectioned. A 3D model of the concentric layers was created to interpret these patterns and the biomineralization process of the triactine spicules. The morphology of the spicules was compared with the crystallographic orientation of the calcite crystals by analyzing the Kikuchi diffraction patterns using a scanning electron microscope. Triactine spicules from the subclass Calcinea had actines (rays) elongated in the 〈210〉 direction, which is perpendicular to the c-axis. The scale spicules of the hypercalcified species Murrayona phanolepis presented the c-axis perpendicular to the plane of the scale, which is in accordance with the crystallography of all other Calcinea. The triactine spicules of the calcaronean species had approximately the same crystallographic orientation with the unpaired actine elongated in the ∼[211] direction. Only one Calcaronea species, whose triactine was regular, had a different orientation. Three different crystallographic orientations were found in diactines. Spicules with different morphologies, dimensions and positions in the sponge body had similar crystallographic directions suggesting that the crystallographic orientation of spicules in calcareous sponges is conserved through evolution. Copyright © 2016 Elsevier Inc. All rights reserved.
Locally Inverse Semigroups with Inverse Transversals
Institute of Scientific and Technical Information of China (English)
SHAO Yong; ZHAO Xian Zhong
2009-01-01
Let S be a locally inverse semigroup with an inverse transversal S°. In this paper, we construct an amenable partial order on S by an R-cone. Conversely, every amenable partial order on S can be constructed in this way. We give some properties of a locally inverse semigroup with a Clifford transversal. In particular, if S is a locally inverse semigroup with a Clifford transversal, then there is an order-preserving bijection from the set of all amenable partial orders on S to the set of all R-cones of S.
Crystallographic Topology 2: Overview and Work in Progress
Energy Technology Data Exchange (ETDEWEB)
Johnson, C.K.
1999-08-01
This overview describes an application of contemporary geometric topology and stochastic process concepts to structural crystallography. In this application, crystallographic groups become orbifolds, crystal structures become Morse functions on orbifolds, and vibrating atoms in a crystal become vector valued Gaussian measures with the Radon-Nikodym property. Intended crystallographic benefits include new methods for visualization of space groups and crystal structures, analysis of the thermal motion patterns seen in ORTEP drawings, and a classification scheme for crystal structures based on their Heegaard splitting properties.
Preliminary crystallographic characterization of ricin agglutinin.
Sweeney, E C; Tonevitsky, A G; Temiakov, D E; Agapov, I I; Saward, S; Palmer, R A
1997-08-01
The quaternary structure of ricin agglutinin (RCA) has been determined by x-ray crystallography. The refined structure of ricin proved to be a successful search model using the molecular replacement method of phase determination. RCA forms an elongated molecule of dimensions 120 A x 60 A x 40 A with two A chains at the center and a B chain at each end. The A chains are covalently associated via a disulfide bridge between Cys 156 of both chains. Additional contacts at residues 114-5 stabilize the dimer interface. The covalent association of RCAA chains was confirmed by gel filtration under reducing and nonreducing conditions.
Crystal structure refinement a crystallographers guide to SHELXL
2006-01-01
A crystallographers guide to SHELXL, covering various aspects of practical crystal structure refinement, from the treatment of hydrogen atoms to the assignment of atom types, and more. After an introduction to SHELXL, a brief survey of crystal structure refinement is provided.
Recovery of crystallographic texture in remineralized dental enamel.
Siddiqui, Samera; Anderson, Paul; Al-Jawad, Maisoon
2014-01-01
Dental caries is the most prevalent disease encountered by people of all ages around the world. Chemical changes occurring in the oral environment during the caries process alter the crystallography and microstructure of dental enamel resulting in loss of mechanical function. Little is known about the crystallographic effects of demineralization and remineralization. The motivation for this study was to develop understanding of the caries process at the crystallographic level in order to contribute towards a long term solution. In this study synchrotron X-ray diffraction combined with scanning electron microscopy and scanning microradiography have been used to correlate enamel crystallography, microstructure and mineral concentration respectively in enamel affected by natural caries and following artificial demineralization and remineralization regimes. In particular, the extent of destruction and re-formation of this complex structure has been measured. 2D diffraction patterns collected at the European Synchrotron Radiation Facility were used to quantify changes in the preferred orientation (crystallographic texture) and position of the (002) Bragg reflection within selected regions of interest in each tooth slice, and then correlated with the microstructure and local mineral mass. The results revealed that caries and artificial demineralization cause a large reduction in crystallographic texture which is coupled with the loss of mineral mass. Remineralization restores the texture to the original level seen in healthy enamel and restores mineral density. The results also showed that remineralization promotes ordered formation of new crystallites and growth of pre-existing crystallites which match the preferred orientation of healthy enamel. Combining microstructural and crystallographic characterization aids the understanding of caries and erosion processes and assists in the progress towards developing therapeutic treatments to allow affected enamel to regain
Crystallographic Mapping of Guided Nanowires by Second Harmonic Generation Polarimetry.
Neeman, Lior; Ben-Zvi, Regev; Rechav, Katya; Popovitz-Biro, Ronit; Oron, Dan; Joselevich, Ernesto
2017-02-08
The growth of horizontal nanowires (NWs) guided by epitaxial and graphoepitaxial relations with the substrate is becoming increasingly attractive owing to the possibility of controlling their position, direction, and crystallographic orientation. In guided NWs, as opposed to the extensively characterized vertically grown NWs, there is an increasing need for understanding the relation between structure and properties, specifically the role of the epitaxial relation with the substrate. Furthermore, the uniformity of crystallographic orientation along guided NWs and over the substrate has yet to be checked. Here we perform highly sensitive second harmonic generation (SHG) polarimetry of polar and nonpolar guided ZnO NWs grown on R-plane and M-plane sapphire. We optically map large areas on the substrate in a nondestructive way and find that the crystallographic orientations of the guided NWs are highly selective and specific for each growth direction with respect to the substrate lattice. In addition, we perform SHG polarimetry along individual NWs and find that the crystallographic orientation is preserved along the NW in both polar and nonpolar NWs. While polar NWs show highly uniform SHG along their axis, nonpolar NWs show a significant change in the local nonlinear susceptibility along a few micrometers, reflected in a reduction of 40% in the ratio of the SHG along different crystal axes. We suggest that these differences may be related to strain accumulation along the nonpolar wires. We find SHG polarimetry to be a powerful tool to study both selectivity and uniformity of crystallographic orientations of guided NWs with different epitaxial relations.
Recovery of crystallographic texture in remineralized dental enamel.
Directory of Open Access Journals (Sweden)
Samera Siddiqui
Full Text Available Dental caries is the most prevalent disease encountered by people of all ages around the world. Chemical changes occurring in the oral environment during the caries process alter the crystallography and microstructure of dental enamel resulting in loss of mechanical function. Little is known about the crystallographic effects of demineralization and remineralization. The motivation for this study was to develop understanding of the caries process at the crystallographic level in order to contribute towards a long term solution. In this study synchrotron X-ray diffraction combined with scanning electron microscopy and scanning microradiography have been used to correlate enamel crystallography, microstructure and mineral concentration respectively in enamel affected by natural caries and following artificial demineralization and remineralization regimes. In particular, the extent of destruction and re-formation of this complex structure has been measured. 2D diffraction patterns collected at the European Synchrotron Radiation Facility were used to quantify changes in the preferred orientation (crystallographic texture and position of the (002 Bragg reflection within selected regions of interest in each tooth slice, and then correlated with the microstructure and local mineral mass. The results revealed that caries and artificial demineralization cause a large reduction in crystallographic texture which is coupled with the loss of mineral mass. Remineralization restores the texture to the original level seen in healthy enamel and restores mineral density. The results also showed that remineralization promotes ordered formation of new crystallites and growth of pre-existing crystallites which match the preferred orientation of healthy enamel. Combining microstructural and crystallographic characterization aids the understanding of caries and erosion processes and assists in the progress towards developing therapeutic treatments to allow affected
Inverse anticipating chaos synchronization.
Shahverdiev, E M; Sivaprakasam, S; Shore, K A
2002-07-01
We derive conditions for achieving inverse anticipating synchronization where a driven time-delay chaotic system synchronizes to the inverse future state of the driver. The significance of inverse anticipating chaos in delineating synchronization regimes in time-delay systems is elucidated. The concept is extended to cascaded time-delay systems.
Locative Inversion in Cantonese.
Mok, Sui-Sang
This study investigates the phenomenon of "Locative Inversion" in Cantonese. The term "Locative Inversion" indicates that the locative phrase (LP) syntactic process in Cantonese and the appears at the sentence-initial position and its logical subject occurs postverbally. It is demonstrated that this Locative Inversion is a…
Rahimi, S.; Wynne, B. P.; Baker, T. N.
2017-01-01
The evolution of microstructure and crystallographic texture has been investigated in double-sided friction stir welded microalloyed steel, using electron backscatter diffraction (EBSD). The microstructure analyses show that the center of stirred zone reached a temperature between Ac1 and Ac3 during FSW, resulting in a dual-phase austenitic/ ferritic microstructure. The temperatures in the thermo-mechanically affected zone and the overlapped area between the first and second weld pass did not exceed the Ac1. The shear generated by the rotation probe occurs in austenitic/ferritic phase field where the austenite portion of the microstructure is transformed to a bainitic ferrite, on cooling. Analysis of crystallographic textures with regard to shear flow lines generated by the probe tool shows the dominance of simple shear components across the whole weld. The austenite texture at Ac1 - Ac3 is dominated by the B { {1bar{1}2} }stirred zone and the ferrites in the thermo-mechanically affected zones and the overlapped area underwent shear deformation with textures dominated by the D1 { {bar{1}bar{1}2} }weld pass. This is due to continuous dynamic strain-induced recrystallization as a result of simultaneous severe shear deformation and drastic undercooling.
Mode decomposition based on crystallographic symmetry in the band-unfolding method
Ikeda, Yuji; Carreras, Abel; Seko, Atsuto; Togo, Atsushi; Tanaka, Isao
2017-01-01
The band-unfolding method is widely used to calculate the effective band structures of a disordered system from its supercell model. The unfolded band structures show the crystallographic symmetry of the underlying structure, where the difference of chemical components and the local atomic relaxation are ignored. However, it has still been difficult to decompose the unfolded band structures into the modes based on the crystallographic symmetry of the underlying structure, and therefore detailed analyses of the unfolded band structures have been restricted. In this study, a procedure to decompose the unfolded band structures according to the small representations (SRs) of the little groups is developed. The decomposition is performed using the projection operators for SRs derived from the group representation theory. The current method is employed to investigate the phonon band structure of disordered face-centered-cubic Cu0.75Au0.25 , which has large variations of atomic masses and force constants among the atomic sites due to the chemical disorder. In the unfolded phonon band structure, several peculiar behaviors such as discontinuous and split branches are found in the decomposed modes corresponding to specific SRs. They are found to occur because different combinations of the chemical elements contribute to different regions of frequency.
Crystallographic data processing for free-electron laser sources
Energy Technology Data Exchange (ETDEWEB)
White, Thomas A., E-mail: taw@physics.org; Barty, Anton; Stellato, Francesco [DESY, Notkestrasse 85, 22607 Hamburg (Germany); Holton, James M. [University of California, San Francisco, CA 94158 (United States); Lawrence Berkeley National Laboratory, Berkeley, CA 94720 (United States); Kirian, Richard A. [DESY, Notkestrasse 85, 22607 Hamburg (Germany); Arizona State University, Tempe, AZ 85287 (United States); Zatsepin, Nadia A. [Arizona State University, Tempe, AZ 85287 (United States); Chapman, Henry N. [DESY, Notkestrasse 85, 22607 Hamburg (Germany); University of Hamburg, Luruper Chaussee 149, 22761 Hamburg (Germany)
2013-07-01
A processing pipeline for diffraction data acquired using the ‘serial crystallography’ methodology with a free-electron laser source is described with reference to the crystallographic analysis suite CrystFEL and the pre-processing program Cheetah. A processing pipeline for diffraction data acquired using the ‘serial crystallography’ methodology with a free-electron laser source is described with reference to the crystallographic analysis suite CrystFEL and the pre-processing program Cheetah. A detailed analysis of the nature and impact of indexing ambiguities is presented. Simulations of the Monte Carlo integration scheme, which accounts for the partially recorded nature of the diffraction intensities, are presented and show that the integration of partial reflections could be made to converge more quickly if the bandwidth of the X-rays were to be increased by a small amount or if a slight convergence angle were introduced into the incident beam.
Crystallographic changes in lead zirconate titanate due to neutron irradiation
Directory of Open Access Journals (Sweden)
Alexandra Henriques
2014-11-01
Full Text Available Piezoelectric and ferroelectric materials are useful as the active element in non-destructive monitoring devices for high-radiation areas. Here, crystallographic structural refinement (i.e., the Rietveld method is used to quantify the type and extent of structural changes in PbZr0.5Ti0.5O3 after exposure to a 1 MeV equivalent neutron fluence of 1.7 × 1015 neutrons/cm2. The results show a measurable decrease in the occupancy of Pb and O due to irradiation, with O vacancies in the tetragonal phase being created preferentially on one of the two O sites. The results demonstrate a method by which the effects of radiation on crystallographic structure may be investigated.
A crystallographic perspective on sharing data and knowledge.
Bruno, Ian J; Groom, Colin R
2014-10-01
The crystallographic community is in many ways an exemplar of the benefits and practices of sharing data. Since the inception of the technique, virtually every published crystal structure has been made available to others. This has been achieved through the establishment of several specialist data centres, including the Cambridge Crystallographic Data Centre, which produces the Cambridge Structural Database. Containing curated structures of small organic molecules, some containing a metal, the database has been produced for almost 50 years. This has required the development of complex informatics tools and an environment allowing expert human curation. As importantly, a financial model has evolved which has, to date, ensured the sustainability of the resource. However, the opportunities afforded by technological changes and changing attitudes to sharing data make it an opportune moment to review current practices.
Recent developments in crystallographic investigation of martensitic transformation
Institute of Scientific and Technical Information of China (English)
GU Nanju; DONG Guixia; LIN Xiaoping; WANG Baoqi; MA Xiaoli
2004-01-01
The results and new knowledge obtained in recent years by using an atom force microscope (AFM) to investigate the surface relieves and to reveal the lattice deformation characteristics in martensitic transformation (MT) are summarized. All-round analysis and research about crystallography and morphology of MT have been done based on our "displacement vector" theory. New viewpoints that the "invariant-plane-strain" criterion have no universality and that the large rotation of habit-planes takes place in {557} lath and {225} plate martensites are put forward. Thereby, the formation mode of {557} martensite is established, which is in good agreement with the experimental results. Finally, according to the self-accommodation principle between variants crystallographic calculations of twin and multi-variant martensites in shape memory alloys have been carried out. The calculation method greatly simplifies the crystallographic calculation process of phenomenological theory. And the calculated results are in good agreement with experimental ones.
Paramagnetic and crystallographic effects of low temperature ashing on human bone and tooth enamel.
Tochon-Danguy, H J; Very, J M; Geoffroy, M; Baud, C A
1978-02-28
Low temperature ashing by excited gas (LTA) causes crystallographic and paramagnetic alterations of the human bone and tooth enamel mineral. On the one hand, LTA induces variations of the alpha lattice parameter. These variations depend upon the nature of the gas used, but are little affected by its degree of excitation. Trapping of gas molecules in the crystal structure is demonstrated. On the other hand, LTA produces two preponderant paramagnetic centers in bone and enamel samples at 20 degrees C. Their inorganic origin clearly indicated. One of the two radicals has been identified as O3- (g1 = 2.002, g2 = 2.010, g3 = 2.016) and the other as (CO3-3 (parallel = 1.996, g = perpendicular 2.003). Variations of the alpha lattice parameter and trapping of paramagnetic gas species do not seem to be directly related.
Crystallographically uniform arrays of ordered (In)GaN nanocolumns
Energy Technology Data Exchange (ETDEWEB)
Gačević, Ž., E-mail: gacevic@isom.upm.es; Bengoechea-Encabo, A.; Albert, S.; Calleja, E. [ETSIT-ISOM, Universidad Politécnica de Madrid, Avda. Complutense s/n, 28040 Madrid (Spain); Torres-Pardo, A.; González-Calbet, J. M. [Dept. Química Inorgánica, Universidad Complutense, 28040 Madrid (Spain); CEI Campus Moncloa, UCM-UPM, Madrid (Spain)
2015-01-21
In this work, through a comparative study of self-assembled (SA) and selective area grown (SAG) (In)GaN nanocolumn (NC) ensembles, we first give a detailed insight into improved crystallographic uniformity (homogeneity of crystallographic tilts and twists) of the latter ones. The study, performed making use of: reflective high energy electron diffraction, X-ray diffraction and scanning electron microscopy, reveals that unlike their SA counterparts, the ensembles of SAG NCs show single epitaxial relationship to both sapphire(0001) and Si(111) underlying substrates. In the second part of the article, making use of X-ray diffraction, we directly show that the selective area growth leads to improved compositional uniformity of InGaN NC ensembles. This further leads to improved spectral purity of their luminescence, as confirmed by comparative macro-photoluminescence measurements performed on SA and SAG InGaN NC ensembles. An improved crystallographic uniformity of NC ensembles facilitates their integration into optoelectronic devices, whereas their improved compositional uniformity allows for their employment in single-color optoelectronic applications.
Crystallographically uniform arrays of ordered (In)GaN nanocolumns
Gačević, Ž.; Bengoechea-Encabo, A.; Albert, S.; Torres-Pardo, A.; González-Calbet, J. M.; Calleja, E.
2015-01-01
In this work, through a comparative study of self-assembled (SA) and selective area grown (SAG) (In)GaN nanocolumn (NC) ensembles, we first give a detailed insight into improved crystallographic uniformity (homogeneity of crystallographic tilts and twists) of the latter ones. The study, performed making use of: reflective high energy electron diffraction, X-ray diffraction and scanning electron microscopy, reveals that unlike their SA counterparts, the ensembles of SAG NCs show single epitaxial relationship to both sapphire(0001) and Si(111) underlying substrates. In the second part of the article, making use of X-ray diffraction, we directly show that the selective area growth leads to improved compositional uniformity of InGaN NC ensembles. This further leads to improved spectral purity of their luminescence, as confirmed by comparative macro-photoluminescence measurements performed on SA and SAG InGaN NC ensembles. An improved crystallographic uniformity of NC ensembles facilitates their integration into optoelectronic devices, whereas their improved compositional uniformity allows for their employment in single-color optoelectronic applications.
Direct Waveform Inversion by Iterative Inverse Propagation
Schlottmann, R B
2009-01-01
Seismic waves are the most sensitive probe of the Earth's interior we have. With the dense data sets available in exploration, images of subsurface structures can be obtained through processes such as migration. Unfortunately, relating these surface recordings to actual Earth properties is non-trivial. Tomographic techniques use only a small amount of the information contained in the full seismogram and result in relatively low resolution images. Other methods use a larger amount of the seismogram but are based on either linearization of the problem, an expensive statistical search over a limited range of models, or both. We present the development of a new approach to full waveform inversion, i.e., inversion which uses the complete seismogram. This new method, which falls under the general category of inverse scattering, is based on a highly non-linear Fredholm integral equation relating the Earth structure to itself and to the recorded seismograms. An iterative solution to this equation is proposed. The res...
Inverse Kinematics using Quaternions
DEFF Research Database (Denmark)
Henriksen, Knud; Erleben, Kenny; Engell-Nørregård, Morten
In this project I describe the status of inverse kinematics research, with the focus firmly on the methods that solve the core problem. An overview of the different methods are presented Three common methods used in inverse kinematics computation have been chosen as subject for closer inspection....... suite, developed in this project and in [4]. Source code developed for this project includes the CCD method , improvements on the BFGS method and Jacobian inverse originally developed in [4]....
Inverse periodic shadowing properties
Osipov, Alexey V
2011-01-01
We consider inverse periodic shadowing properties of discrete dynamical systems generated by diffeomorphisms of closed smooth manifolds. We show that the $C^1$-interior of the set of all diffeomorphisms having so-called inverse periodic shadowing property coincides with the set of $\\Omega$-stable diffeomorphisms. The equivalence of Lipschitz inverse periodic shadowing property and hyperbolicity of the closure of all periodic points is proved. Besides, we prove that the set of all diffeomorphisms that have Lipschitz inverse periodic shadowing property and whose periodic points are dense in the nonwandering set coincides with the set of Axiom A diffeomorphisms.
Gladwell, Graham ML
2011-01-01
The papers in this volume present an overview of the general aspects and practical applications of dynamic inverse methods, through the interaction of several topics, ranging from classical and advanced inverse problems in vibration, isospectral systems, dynamic methods for structural identification, active vibration control and damage detection, imaging shear stiffness in biological tissues, wave propagation, to computational and experimental aspects relevant for engineering problems.
Inverse Symmetric Inflationary Attractors
Odintsov, S D
2016-01-01
We present a class of inflationary potentials which are invariant under a special symmetry, which depends on the parameters of the models. As we show, in certain limiting cases, the inverse symmetric potentials are qualitatively similar to the $\\alpha$-attractors models, since the resulting observational indices are identical. However, there are some quantitative differences which we discuss in some detail. As we show, some inverse symmetric models always yield results compatible with observations, but this strongly depends on the asymptotic form of the potential at large $e$-folding numbers. In fact when the limiting functional form is identical to the one corresponding to the $\\alpha$-attractors models, the compatibility with the observations is guaranteed. Also we find the relation of the inverse symmetric models with the Starobinsky model and we highlight the differences. In addition, an alternative inverse symmetric model is studied and as we show, not all the inverse symmetric models are viable. Moreove...
0-Semidistributive Inverse Semigroups
Institute of Scientific and Technical Information of China (English)
田振际
2004-01-01
@@ For an inverse semigroup S, the set L(S) of all inverse subsemigroups (including the empty set) of S forms a lattice with respect to intersection denoted as usual by ∩ and union, where the union is the inverse subsemigroup generated by inverse subsemigroups A, B of S. The set LF(S) of all full inverse subsemigroups of S forms a complete sublattice of L(S), with Es as zero element (Es is the set of all idempotent of S)(see [3,5,6]). Note, that if S a group, then LF(S)=L(S), its lattice of all subgroups of S. If S = G0 is a group with adjoined zero, then clearly LF(S) ≌ L(G).
Crystallographic B factor of critical residues at enzyme active site
Institute of Scientific and Technical Information of China (English)
张海龙; 宋时英; 林政炯
1999-01-01
Thirty-seven sets of crystallographic enzyme data were selected from Protein Data Bank (PDB, 1995). The average temperature factors (B) of the critical residues at the active site and the whole molecule of those enzymes were calculated respectively. The statistical results showed that the critical residues at the active site of most of the enzymes had lower B factors than did the whole molecules, indicating that in the crystalline state the critical residues at the active site of the natural enzymes possess more stable conformation than do the whole molecules. The flexibility of the active site during the unfolding by denaturing was also discussed.
Crystallographic Orientation Effect on Electromigration in Ni-Sn Microbump
Huang, Yi-Ting; Chen, Chih-Hao; Chakroborty, Subhendu; Wu, Albert T.
2017-09-01
This article addresses the reliability challenges regarding electromigration in developing three-dimensional integrated circuits (3D-ICs). The line-type sandwich structure of Ni/Sn3.5Ag(15 μm)/Ni was used to simulate microbumps to examine the reliability of electromigration in 3D-IC technology. The solder strip of Ni/Sn3.5Ag(15 μm)/Ni was stressed with a current density of 1.0 × 104 A/cm2 at 150°C. The current stressing enhanced the reaction between the solder and Ni to form Ni3Sn4, which occupied the entire joint and transformed into a Ni/Ni3Sn4/Ni structure when the solder was completely consumed. Electron backscatter diffraction was used to analyze the crystallographic characteristics of Sn and Ni3Sn4 as related to the electromigration effect. The results indicated that the crystallographic orientation of Sn plays a significant role in the Ni/Sn3.5Ag/Ni, whereas the orientation of Ni3Sn4 is the dominant factor of diffusion behavior in the Ni/Ni3Sn4/Ni.
Crystallographic properties of magnetron sputtered barium ferrite films
Energy Technology Data Exchange (ETDEWEB)
Capraro, S. [Laboratoire DIOM, University of Saint-Etienne, 23 rue Michelon, 42023 Saint-Etienne Cedex (France)]. E-mail: stephane.capraro@univ-st-etienne.fr; Berre, M. Le [LPM, UMR 5511, INSA Lyon, 7 av. Jean Capelle, 69621 Villeurbanne Cedex (France); Chatelon, J.P. [Laboratoire DIOM, University of Saint-Etienne, 23 rue Michelon, 42023 Saint-Etienne Cedex (France); Bayard, B. [Laboratoire DIOM, University of Saint-Etienne, 23 rue Michelon, 42023 Saint-Etienne Cedex (France); Joisten, H. [CEA-LETI, 17 rue des martyrs, 38041 Grenoble Cedex (France); Canut, C. [LPMCN, University Lyon I, 43 Bvd. du 11 novembre 1918, 69622 Villerbanne, Cedex (France); Barbier, D. [LPM, UMR 5511, INSA Lyon, 7 av. Jean Capelle, 69621 Villeurbanne Cedex (France); Rousseau, J.J. [Laboratoire DIOM, University of Saint-Etienne, 23 rue Michelon, 42023 Saint-Etienne Cedex (France)
2004-09-15
The development of devices combining a ferrite with a semiconductor chip is a major focus of current research. Barium hexaferrite (BaFe{sub 12}O{sub 19} or BaM) thick films are deposited here using a RF magnetron sputtering system. Films are amorphous and non magnetic after deposition. Post-deposition thermal annealing is employed to make the films crystallize. The effects of the substrate, thermal annealing process, thickness, substrate temperature on crystallographic properties and stoichiometry are studied using a X-ray diffractometry (XRD) and Rutherford back-scattering (RBS). The in-depth homogeneity of Ba, Fe and O is evaluated by secondary ion mass spectroscopy (SIMS). The study shows a good crystallization of BaM films and there is a preferential orientation among the crystallographic planes (1 0 1), (2 0 0), (2 0 3), (1 0 2), (1 1 0) and (2 0 5) when BaM films are prepared at low RF power and when the substrate is heated. For several elaboration parameters, grains size is in the range of 25 and 40 nm and BaM films are stoichiometric with regard to the target stoichiometry.
Crystallographic Orientation Effect on Electromigration in Ni-Sn Microbump
Huang, Yi-Ting; Chen, Chih-Hao; Chakroborty, Subhendu; Wu, Albert T.
2017-07-01
This article addresses the reliability challenges regarding electromigration in developing three-dimensional integrated circuits (3D-ICs). The line-type sandwich structure of Ni/Sn3.5Ag(15 μm)/Ni was used to simulate microbumps to examine the reliability of electromigration in 3D-IC technology. The solder strip of Ni/Sn3.5Ag(15 μm)/Ni was stressed with a current density of 1.0 × 104 A/cm2 at 150°C. The current stressing enhanced the reaction between the solder and Ni to form Ni3Sn4, which occupied the entire joint and transformed into a Ni/Ni3Sn4/Ni structure when the solder was completely consumed. Electron backscatter diffraction was used to analyze the crystallographic characteristics of Sn and Ni3Sn4 as related to the electromigration effect. The results indicated that the crystallographic orientation of Sn plays a significant role in the Ni/Sn3.5Ag/Ni, whereas the orientation of Ni3Sn4 is the dominant factor of diffusion behavior in the Ni/Ni3Sn4/Ni.
Crystallographic alignment of high-density gallium nitride nanowire arrays.
Kuykendall, Tevye; Pauzauskie, Peter J; Zhang, Yanfeng; Goldberger, Joshua; Sirbuly, Donald; Denlinger, Jonathan; Yang, Peidong
2004-08-01
Single-crystalline, one-dimensional semiconductor nanostructures are considered to be one of the critical building blocks for nanoscale optoelectronics. Elucidation of the vapour-liquid-solid growth mechanism has already enabled precise control over nanowire position and size, yet to date, no reports have demonstrated the ability to choose from different crystallographic growth directions of a nanowire array. Control over the nanowire growth direction is extremely desirable, in that anisotropic parameters such as thermal and electrical conductivity, index of refraction, piezoelectric polarization, and bandgap may be used to tune the physical properties of nanowires made from a given material. Here we demonstrate the use of metal-organic chemical vapour deposition (MOCVD) and appropriate substrate selection to control the crystallographic growth directions of high-density arrays of gallium nitride nanowires with distinct geometric and physical properties. Epitaxial growth of wurtzite gallium nitride on (100) gamma-LiAlO(2) and (111) MgO single-crystal substrates resulted in the selective growth of nanowires in the orthogonal [1\\[Evec]0] and [001] directions, exhibiting triangular and hexagonal cross-sections and drastically different optical emission. The MOCVD process is entirely compatible with the current GaN thin-film technology, which would lead to easy scale-up and device integration.
Diffusion-equation method for crystallographic figure of merits.
Markvardsen, Anders J; David, William I F
2010-09-01
Global optimization methods play a significant role in crystallography, particularly in structure solution from powder diffraction data. This paper presents the mathematical foundations for a diffusion-equation-based optimization method. The diffusion equation is best known for describing how heat propagates in matter. However, it has also attracted considerable attention as the basis for global optimization of a multimodal function [Piela et al. (1989). J. Phys. Chem. 93, 3339-3346]. The method relies heavily on available analytical solutions for the diffusion equation. Here it is shown that such solutions can be obtained for two important crystallographic figure-of-merit (FOM) functions that fully account for space-group symmetry and allow the diffusion-equation solution to vary depending on whether atomic coordinates are fixed or not. The resulting expression is computationally efficient, taking the same order of floating-point operations to evaluate as the starting FOM function measured in terms of the number of atoms in the asymmetric unit. This opens the possibility of implementing diffusion-equation methods for crystallographic global optimization algorithms such as structure determination from powder diffraction data.
Crystallographic studies of gas sorption in metal–organic frameworks
Carrington, Elliot J.; Vitórica-Yrezábal, Iñigo J.; Brammer, Lee
2014-01-01
Metal–organic frameworks (MOFs) are a class of porous crystalline materials of modular design. One of the primary applications of these materials is in the adsorption and separation of gases, with potential benefits to the energy, transport and medical sectors. In situ crystallography of MOFs under gas atmospheres has enabled the behaviour of the frameworks under gas loading to be investigated and has established the precise location of adsorbed gas molecules in a significant number of MOFs. This article reviews progress in such crystallographic studies, which has taken place over the past decade, but has its origins in earlier studies of zeolites, clathrates etc. The review considers studies by single-crystal or powder diffraction using either X-rays or neutrons. Features of MOFs that strongly affect gas sorption behaviour are discussed in the context of in situ crystallographic studies, specifically framework flexibility, and the presence of (organic) functional groups and unsaturated (open) metal sites within pores that can form specific interactions with gas molecules. PMID:24892587
On Generalized Inverse Transversals
Institute of Scientific and Technical Information of China (English)
Rong Hua ZHANG; Shou Feng WANG
2008-01-01
Let S be a regular semigroup,S° an inverse subsemigroup of S.S° is called a generalized inverse transversal of S,if V(x) ∩N S°≠φ.In this paper,some properties of this kind of semigroups are discussed.In particular,a construction theorem is obtained which contains some recent results in the literature as its special cases.
The inverse electroencephalography pipeline
Weinstein, David Michael
The inverse electroencephalography (EEG) problem is defined as determining which regions of the brain are active based on remote measurements recorded with scalp EEG electrodes. An accurate solution to this problem would benefit both fundamental neuroscience research and clinical neuroscience applications. However, constructing accurate patient-specific inverse EEG solutions requires complex modeling, simulation, and visualization algorithms, and to date only a few systems have been developed that provide such capabilities. In this dissertation, a computational system for generating and investigating patient-specific inverse EEG solutions is introduced, and the requirements for each stage of this Inverse EEG Pipeline are defined and discussed. While the requirements of many of the stages are satisfied with existing algorithms, others have motivated research into novel modeling and simulation methods. The principal technical results of this work include novel surface-based volume modeling techniques, an efficient construction for the EEG lead field, and the Open Source release of the Inverse EEG Pipeline software for use by the bioelectric field research community. In this work, the Inverse EEG Pipeline is applied to three research problems in neurology: comparing focal and distributed source imaging algorithms; separating measurements into independent activation components for multifocal epilepsy; and localizing the cortical activity that produces the P300 effect in schizophrenia.
Generalized emissivity inverse problem.
Ming, DengMing; Wen, Tao; Dai, XianXi; Dai, JiXin; Evenson, William E
2002-04-01
Inverse problems have recently drawn considerable attention from the physics community due to of potential widespread applications [K. Chadan and P. C. Sabatier, Inverse Problems in Quantum Scattering Theory, 2nd ed. (Springer Verlag, Berlin, 1989)]. An inverse emissivity problem that determines the emissivity g(nu) from measurements of only the total radiated power J(T) has recently been studied [Tao Wen, DengMing Ming, Xianxi Dai, Jixin Dai, and William E. Evenson, Phys. Rev. E 63, 045601(R) (2001)]. In this paper, a new type of generalized emissivity and transmissivity inverse (GETI) problem is proposed. The present problem differs from our previous work on inverse problems by allowing the unknown (emissivity) function g(nu) to be temperature dependent as well as frequency dependent. Based on published experimental information, we have developed an exact solution formula for this GETI problem. A universal function set suggested for numerical calculation is shown to be robust, making this inversion method practical and convenient for realistic calculations.
Crystallographic shear mechanisms in Rh one-dimensional oxides
Hernando, María; Boulahya, Khalid; Parras, Marina; González-Calbet, José M.
2005-02-01
Electron diffraction and high resolution electron microscopy have been used to characterize two new one-dimensional superstructures in the A sbnd Rh sbnd O system (A = Ca, Sr) related to the 2H-ABO 3-type. They are formed by the intergrowth of n A 3A'BO 6 blocks, showing the Sr 4RhO 6-type, with A 12A' 2B 8O 30 blocks, constituted by two A 3O 9 and two A 3A'O 6 layers alternating in the stacking sequence 1:1, leading to the A 27A' 7B 13O 60 ( n=5) and A 30A' 8B 14O 66 ( n=6) compositions. A crystallographic shear mechanism is proposed to describe the structural relationship between Sr 4RhO 6 (A 3A'BO 6-type) and the new superstructures.
3D characterization of crystallographic orientation in polycrystals via EBSD
Institute of Scientific and Technical Information of China (English)
Stefan ZAEFFERER; Stuart I. WRIGHT
2007-01-01
Electron Backscatter Diffraction (EBSD) has been used in conjunction with a Scanning Electron Microscope (SEM) combined with a focused ion beam (FIB) instrument to obtain three dimensional (3D) high resolution characterizations of crystalline microstructures. This work reports on continued development that has proceeded on this technique. The technique is based on automated in-situ serial sectioning using the FIB and characterization of the sections using automated EBSD or orientation imaging microscopy (OIM). The technique extends the powerful features of two dimensional OIM into the third spatial dimension. This allows additional descriptive microstructural parameters to be obtained, for example the morphology and the crystallographic indices of interface planes. This paper provides an overview of the technique and shows results from two different samples: pearlite colonies in a high carbon steel and twin related grain triplets in a NiCo thin film.
Crystallographic texturing in Nb3Sn multifilamentary superconducting composites
Cogan, Stuart F.; Rose, Robert M.
1980-03-01
Crystallographic texturing in Nb3Sn composites, fabricated by both the external diffusion and the commercial bronze processes, has been investigated. In the external-diffusion-processed composite the as-drawn texture of the copper matrix contained ca. 55% and 45% ; after recrystallization at 650 °C for 16 h this changed to 70% and 30% . Tin plating and reaction heat treatment for 40 h at 650 °C eliminated most of the texturing. In a commercial bronze-processed composite a or texture was obtained in the as-drawn bronze matrix, and after a reaction heat treatment at 700 °C for 30 h a diffuse texture was developed. In both composites the Nb3Sn reaction layer exhibited no preferred orientation.
Ocean acidification reduces the crystallographic control in juvenile mussel shells.
Fitzer, Susan C; Cusack, Maggie; Phoenix, Vernon R; Kamenos, Nicholas A
2014-10-01
Global climate change threatens the oceans as anthropogenic carbon dioxide causes ocean acidification and reduced carbonate saturation. Future projections indicate under saturation of aragonite, and potentially calcite, in the oceans by 2100. Calcifying organisms are those most at risk from such ocean acidification, as carbonate is vital in the biomineralisation of their calcium carbonate protective shells. This study highlights the importance of multi-generational studies to investigate how marine organisms can potentially adapt to future projected global climate change. Mytilus edulis is an economically important marine calcifier vulnerable to decreasing carbonate saturation as their shells comprise two calcium carbonate polymorphs: aragonite and calcite. M. edulis specimens were cultured under current and projected pCO2 (380, 550, 750 and 1000μatm), following 6months of experimental culture, adults produced second generation juvenile mussels. Juvenile mussel shells were examined for structural and crystallographic orientation of aragonite and calcite. At 1000μatm pCO2, juvenile mussels spawned and grown under this high pCO2 do not produce aragonite which is more vulnerable to carbonate under-saturation than calcite. Calcite and aragonite were produced at 380, 550 and 750μatm pCO2. Electron back scatter diffraction analyses reveal less constraint in crystallographic orientation with increased pCO2. Shell formation is maintained, although the nacre crystals appear corroded and crystals are not so closely layered together. The differences in ultrastructure and crystallography in shells formed by juveniles spawned from adults in high pCO2 conditions may prove instrumental in their ability to survive ocean acidification. Copyright © 2014 Elsevier Inc. All rights reserved.
Sharp spatially constrained inversion
DEFF Research Database (Denmark)
Vignoli, Giulio G.; Fiandaca, Gianluca G.; Christiansen, Anders Vest C A.V.C.;
2013-01-01
We present sharp reconstruction of multi-layer models using a spatially constrained inversion with minimum gradient support regularization. In particular, its application to airborne electromagnetic data is discussed. Airborne surveys produce extremely large datasets, traditionally inverted...... by using smoothly varying 1D models. Smoothness is a result of the regularization constraints applied to address the inversion ill-posedness. The standard Occam-type regularized multi-layer inversion produces results where boundaries between layers are smeared. The sharp regularization overcomes......, the results are compatible with the data and, at the same time, favor sharp transitions. The focusing strategy can also be used to constrain the 1D solutions laterally, guaranteeing that lateral sharp transitions are retrieved without losing resolution. By means of real and synthetic datasets, sharp...
DEFF Research Database (Denmark)
Mosegaard, Klaus
2012-01-01
For non-linear inverse problems, the mathematical structure of the mapping from model parameters to data is usually unknown or partly unknown. Absence of information about the mathematical structure of this function prevents us from presenting an analytical solution, so our solution depends on our......-heuristics are inefficient for large-scale, non-linear inverse problems, and that the 'no-free-lunch' theorem holds. We discuss typical objections to the relevance of this theorem. A consequence of the no-free-lunch theorem is that algorithms adapted to the mathematical structure of the problem perform more efficiently than...
'Inverse' temporomandibular joint dislocation.
Alemán Navas, R M; Martínez Mendoza, M G
2011-08-01
Temporomandibular joint (TMJ) dislocation can be classified into four groups (anterior, posterior, lateral, and superior) depending on the direction of displacement and the location of the condylar head. All the groups are rare except for anterior dislocation. 'Inverse' TMJ dislocation is a bilateral anterior and superior dislocation with impaction of the mandible over the maxilla; to the authors' knowledge only two cases have previously been reported in the literature. Inverse TMJ dislocation has unique clinical and radiographic findings, which are described for this case. Copyright © 2011 International Association of Oral and Maxillofacial Surgeons. Published by Elsevier Ltd. All rights reserved.
Broekhuis, H.
2005-01-01
This article aims at reformulating in more current terms Hoekstra and Mulder’s (1990) analysis of the Locative Inversion (LI) construction. The new proposal is crucially based on the assumption that Small Clause (SC) predicates agree with their external argument in phi-features, which may be morphol
Bayesian seismic AVO inversion
Energy Technology Data Exchange (ETDEWEB)
Buland, Arild
2002-07-01
A new linearized AVO inversion technique is developed in a Bayesian framework. The objective is to obtain posterior distributions for P-wave velocity, S-wave velocity and density. Distributions for other elastic parameters can also be assessed, for example acoustic impedance, shear impedance and P-wave to S-wave velocity ratio. The inversion algorithm is based on the convolutional model and a linearized weak contrast approximation of the Zoeppritz equation. The solution is represented by a Gaussian posterior distribution with explicit expressions for the posterior expectation and covariance, hence exact prediction intervals for the inverted parameters can be computed under the specified model. The explicit analytical form of the posterior distribution provides a computationally fast inversion method. Tests on synthetic data show that all inverted parameters were almost perfectly retrieved when the noise approached zero. With realistic noise levels, acoustic impedance was the best determined parameter, while the inversion provided practically no information about the density. The inversion algorithm has also been tested on a real 3-D dataset from the Sleipner Field. The results show good agreement with well logs but the uncertainty is high. The stochastic model includes uncertainties of both the elastic parameters, the wavelet and the seismic and well log data. The posterior distribution is explored by Markov chain Monte Carlo simulation using the Gibbs sampler algorithm. The inversion algorithm has been tested on a seismic line from the Heidrun Field with two wells located on the line. The uncertainty of the estimated wavelet is low. In the Heidrun examples the effect of including uncertainty of the wavelet and the noise level was marginal with respect to the AVO inversion results. We have developed a 3-D linearized AVO inversion method with spatially coupled model parameters where the objective is to obtain posterior distributions for P-wave velocity, S
Calculation of the inverse data space via sparse inversion
Saragiotis, Christos
2011-01-01
The inverse data space provides a natural separation of primaries and surface-related multiples, as the surface multiples map onto the area around the origin while the primaries map elsewhere. However, the calculation of the inverse data is far from trivial as theory requires infinite time and offset recording. Furthermore regularization issues arise during inversion. We perform the inversion by minimizing the least-squares norm of the misfit function by constraining the $ell_1$ norm of the solution, being the inverse data space. In this way a sparse inversion approach is obtained. We show results on field data with an application to surface multiple removal.
Energy Technology Data Exchange (ETDEWEB)
Shin, Chang Soo; Park, Keun Pil [Korea Inst. of Geology Mining and Materials, Taejon (Korea, Republic of); Suh, Jung Hee; Hyun, Byung Koo; Shin, Sung Ryul [Seoul National University, Seoul (Korea, Republic of)
1995-12-01
The seismic reflection exploration technique which is one of the geophysical methods for oil exploration became effectively to image the subsurface structure with rapid development of computer. However, the imagining of subsurface based on the conventional data processing is almost impossible to obtain the information on physical properties of the subsurface such as velocity and density. Since seismic data are implicitly function of velocities of subsurface, it is necessary to develop the inversion method that can delineate the velocity structure using seismic topography and waveform inversion. As a tool to perform seismic inversion, seismic forward modeling program using ray tracing should be developed. In this study, we have developed the algorithm that calculate the travel time of the complex geologic structure using shooting ray tracing by subdividing the geologic model into blocky structure having the constant velocity. With the travel time calculation, the partial derivatives of travel time can be calculated efficiently without difficulties. Since the current ray tracing technique has a limitation to calculate the travel times for extremely complex geologic model, our aim in the future is to develop the powerful ray tracer using the finite element technique. After applying the pseudo waveform inversion to the seismic data of Korea offshore, we can obtain the subsurface velocity model and use the result in bring up the quality of the seismic data processing. If conventional seismic data processing and seismic interpretation are linked with this inversion technique, the high quality of seismic data processing can be expected to image the structure of the subsurface. Future research area is to develop the powerful ray tracer of ray tracing which can calculate the travel times for the extremely complex geologic model. (author). 39 refs., 32 figs., 2 tabs.
Morales, Luiz F. G.; Boudier, FrançOise; Nicolas, Adolphe
2011-04-01
Microstructures and crystallographic preferred orientation (CPO) of anorthosite samples interlayered in the upper and lower gabbro sections in the Oman ophiolite were analyzed in this paper. In the anorthosites registering the dynamics of the melt lenses, foliation is flat lying and starts to develop a few meters below the root zone of the sheeted dike complex (RZSDC). Microstructures and CPO of these rocks were developed in response to four different mechanisms: (1) density-controlled settling of plagioclase on the lens floor, (2) deposition of anorthosites related to convection currents, (3) melt compaction, and (4) uncompacted melt accumulation. In these anorthosites, the poles to (010) of plagioclase are parallel to the flow plane of convection, whereas the [100] axes and poles to (001) express the convection flow direction and the axis of convection rolls, respectively. The effect of subsidence of melt lens floor is recorded immediately below the RZSDC and is characterized by the rapid (but progressive) development of dipping foliation and lineation, reflecting the increase of deformation downsection. The degree of foliation and CPO development in the anorthosites is directly related to the distance of the center of the melt lenses before the subsidence starts. Despite the uncertain origin of the anorthosites from the lower gabbro section, all the samples lost the magmatic microstructural characteristics and presently are reequilibrated aggregates. However, they still preserve plagioclase CPO, where some of these patterns present similarities with the anorthosites from the upper gabbro section, but no evidence of intracrystalline deformation under high temperatures.
An introduction to the tools hosted in the Bilbao Crystallographic Server
Directory of Open Access Journals (Sweden)
Aroyo M.I.
2012-03-01
Full Text Available The programs hosted in the Bilbao Crystallographic Server (http://www.cryst.ehu.es are briefly explained along with worked examples on various cases related to different fields of applications. It is our aim to have this text acting as a primer on the various usage of the crystallographic tools in conjunction with each other due to the modular structure of the server. For this reason, diverse topics such as crystallographic groups and their subgroups, pseudosymmetry, extinction conditions, k-vectors and irreducible representations have been discussed in the context.
Nanocrystalline materials: recent advances in crystallographic characterization techniques
Directory of Open Access Journals (Sweden)
Emilie Ringe
2014-11-01
Full Text Available Most properties of nanocrystalline materials are shape-dependent, providing their exquisite tunability in optical, mechanical, electronic and catalytic properties. An example of the former is localized surface plasmon resonance (LSPR, the coherent oscillation of conduction electrons in metals that can be excited by the electric field of light; this resonance frequency is highly dependent on both the size and shape of a nanocrystal. An example of the latter is the marked difference in catalytic activity observed for different Pd nanoparticles. Such examples highlight the importance of particle shape in nanocrystalline materials and their practical applications. However, one may ask `how are nanoshapes created?', `how does the shape relate to the atomic packing and crystallography of the material?', `how can we control and characterize the external shape and crystal structure of such small nanocrystals?'. This feature article aims to give the reader an overview of important techniques, concepts and recent advances related to these questions. Nucleation, growth and how seed crystallography influences the final synthesis product are discussed, followed by shape prediction models based on seed crystallography and thermodynamic or kinetic parameters. The crystallographic implications of epitaxy and orientation in multilayered, core-shell nanoparticles are overviewed, and, finally, the development and implications of novel, spatially resolved analysis tools are discussed.
Pulsed neutron spectroscopic imaging for crystallographic texture and microstructure
Energy Technology Data Exchange (ETDEWEB)
Sato, Hirotaka, E-mail: hakuryu@eng.hokudai.ac.jp [Graduate School of Engineering, Hokkaido University, Kita-13 Nishi-8, Kita-ku, Sapporo 060-8628 (Japan); Kamiyama, Takashi [Graduate School of Engineering, Hokkaido University, Kita-13 Nishi-8, Kita-ku, Sapporo 060-8628 (Japan); Iwase, Kenji; Ishigaki, Toru [Frontier Research Center for Applied Atomic Sciences, Ibaraki University, Ibaraki 319-1106 (Japan); Kiyanagi, Yoshiaki [Graduate School of Engineering, Hokkaido University, Kita-13 Nishi-8, Kita-ku, Sapporo 060-8628 (Japan)
2011-09-21
A time-of-flight (TOF) spectroscopic neutron imaging at a pulsed neutron source is expected to be a new material analysis tool because this method can non-destructively investigate the spatial dependence of the crystallographic and metallographic information in a bulk material. For quantitative evaluation of such information, a spectral analysis code for the transmission data is necessary. Therefore, we have developed a Rietveld-like analysis code, RITS. Furthermore, we have applied the RITS code to evaluation of the position dependence of the crystal orientation anisotropy, the preferred orientation and the crystallite size of a welded {alpha}-iron plate, and we successfully obtained the information on the texture and the microstructure. However, the reliability of the values given by the RITS code has not been evaluated yet in detail. For this reason, we compared the parameters provided by the RITS code with the parameters obtained by the neutron TOF powder diffractometry and its Rietveld analysis. Both the RITS code and the Rietveld analysis software indicated values close to each other, but there were systematic differences on the preferred orientation and the crystallite size.
Crystallographic structure of ubiquitin in complex with cadmium ions
Directory of Open Access Journals (Sweden)
Cheung Peter
2009-12-01
Full Text Available Abstract Background Ubiquitination plays a critical role in regulating many cellular processes, from DNA repair and gene transcription to cell cycle and apoptosis. It is catalyzed by a specific enzymatic cascade ultimately leading to the conjugation of ubiquitin to lysine residues of the target protein that can be the ubiquitin molecule itself and to the formation of poly-ubiquitin chains. Findings We present the crystal structure at 3.0 Å resolution of bovine ubiquitin crystallized in presence of cadmium ions. Two molecules of ubiquitin are present in the asymmetric unit. Interestingly this non-covalent dimeric arrangement brings Lys-6 and Lys-63 of each crystallographically-independent monomer in close contact with the C-terminal ends of the other monomer. Residues Leu-8, Ile-44 and Val-70 that form a hydrophobic patch at the surface of the Ub monomer are trapped at the dimer interface. Conclusions The structural basis for signalling by poly-Ub chains relies on a visualization of conformations of alternatively linked poly-Ub chains. This arrangement of ubiquitin could illustrate how linkages involving Lys-6 or Lys-63 of ubiquitin are produced in the cell. It also details how ubiquitin molecules can specifically chelate cadmium ions.
Cassia grandis Linn. f. seed galactomannan: structural and crystallographical studies.
Joshi, Harsha; Kapoor, Virendra P
2003-09-01
Cassia grandis is a small or medium sized tree, found in abundance throughout India. The seeds contain about 50% endosperm gum and possess the characteristics of becoming a potential source of seed gum. The purified polysaccharide has been characterized as a pure galactomannan having a mannose-galactose ratio of 3.15; molecular weight (Mw) 80,200; polydispersity (Mw/Mn), 1.35 and intrinsic viscosity [eta], 848 mL/g. Methylation, periodate oxidation, Smith degradation and 13C NMR studies confirm that the polysaccharide has the basic structure of legume galactomannans consisting of a beta-(1-->4)-linked main mannan backbone to which galactose units are attached at O-6. The orthorhombic lattice constants of the hydrated gum are as follows: a=9.00, b=24.81, c=10.30 A. The crystallographic data establish that the probable space group symmetry of the unit cell is P2(1)2(1)2. The results are in contradiction to earlier reports (Indian J. Chem. 16B (1978) 966; J. Indian Chem. Soc. 55 (1978) 1216) in which a non-galactomannan polysaccharide structure has been assigned having a main chain of (1-->4)-linked galactose and mannose units in the molar ratio 6:3, where 50% of the galactose units branched with two galactose and one mannose through 1-->3 linkage.
Crystallographic analysis of amorphization caused by ion irradiation
Nakagawa, S T; Ono, T; Hada, Y; Betz, G
2003-01-01
Ion irradiation often causes amorphization in a crystal. We have presented a new crystallographic analysis that defines a new type of order parameter, which we call pixel mapping (PM). PM can describe algebraically to what extent and how the crystallinity has changed under ion bombardment. In other words, PM describes the long-range-order (LRO) interactions, based on the crystallography. PM can be effectively used, when it is incorporated in a classical molecular dynamics (MD) calculation. In the case of B ions implanted into a Si crystal, we observed crystal to amorphous (CA) transitions under energetic ion bombardment at low temperature. The PM profiling was more effective to reveal the CA transition than other atomistic methods of analyses as radial distribution function g(r) or vacancy mapping N sub v. PM could distinguish between perfect crystalline states, transition states, and random states. Moreover, PM revealed that the lattice reaction was cooperative even in a mesoscopic volume, e.g. in a cube of ...
Crystallographic Orientation of Cuttlebone Shield Determined by Electron Backscatter Diffraction
Cusack, Maggie; Chung, Peter
2014-01-01
In common with many cephalopod mollusks, cuttlefish produce an internal biomineral buoyancy device. This cuttlebone is analogous to a surf board in shape and structure, providing rigidity and a means of controlling buoyancy. The cuttlebone is composed of calcium carbonate in the form of aragonite and comprises an upper dorsal shield and a lower lamellar matrix. The lamellar matrix comprises layers of chambers with highly corrugated walls. The dorsal shield comprises bundles of aragonite needles stacked on top of each other. Electron backscatter diffraction analyses of the dorsal shield reveal that the c-axis of aragonite is parallel with the long axis of the needles in the bundles such that any spread in crystallographic orientation is consistent with the spread in orientation of the fibers as they radiate to form the overall structure of the dorsal shield. This arrangement of c-axis coincident with the long axis of the biomineral structure is similar to the arrangement in corals and in contrast to the situation in the molluskan aragonite nacre of brachiopod calcite where the c-axis is perpendicular to the aragonite tablet or calcite fiber, respectively.
Nanocrystalline materials: recent advances in crystallographic characterization techniques.
Ringe, Emilie
2014-11-01
Most properties of nanocrystalline materials are shape-dependent, providing their exquisite tunability in optical, mechanical, electronic and catalytic properties. An example of the former is localized surface plasmon resonance (LSPR), the coherent oscillation of conduction electrons in metals that can be excited by the electric field of light; this resonance frequency is highly dependent on both the size and shape of a nanocrystal. An example of the latter is the marked difference in catalytic activity observed for different Pd nanoparticles. Such examples highlight the importance of particle shape in nanocrystalline materials and their practical applications. However, one may ask 'how are nanoshapes created?', 'how does the shape relate to the atomic packing and crystallography of the material?', 'how can we control and characterize the external shape and crystal structure of such small nanocrystals?'. This feature article aims to give the reader an overview of important techniques, concepts and recent advances related to these questions. Nucleation, growth and how seed crystallography influences the final synthesis product are discussed, followed by shape prediction models based on seed crystallography and thermodynamic or kinetic parameters. The crystallographic implications of epitaxy and orientation in multilayered, core-shell nanoparticles are overviewed, and, finally, the development and implications of novel, spatially resolved analysis tools are discussed.
Crystallization and preliminary crystallographic analysis of recombinant human galectin-1
Energy Technology Data Exchange (ETDEWEB)
Scott, Stacy A. [Institute for Glycomics, Gold Coast Campus, Griffith University, Queensland 4222 (Australia); Scott, Ken [School of Biological Sciences, University of Auckland, Auckland (New Zealand); Blanchard, Helen, E-mail: h.blanchard@griffith.edu.au [Institute for Glycomics, Gold Coast Campus, Griffith University, Queensland 4222 (Australia)
2007-11-01
Human galectin-1 has been cloned, expressed in E. coli, purified and crystallized in the presence of both lactose (ligand) and β-mercaptoethanol under six different conditions. The X-ray diffraction data obtained have enabled the assignment of unit-cell parameters for two novel crystal forms of human galectin-1. Galectin-1 is considered to be a regulator protein as it is ubiquitously expressed throughout the adult body and is responsible for a broad range of cellular regulatory functions. Interest in galectin-1 from a drug-design perspective is founded on evidence of its overexpression by many cancers and its immunomodulatory properties. The development of galectin-1-specific inhibitors is a rational approach to the fight against cancer because although galectin-1 induces a plethora of effects, null mice appear normal. X-ray crystallographic structure determination will aid the structure-based design of galectin-1 inhibitors. Here, the crystallization and preliminary diffraction analysis of human galectin-1 crystals generated under six different conditions is reported. X-ray diffraction data enabled the assignment of unit-cell parameters for crystals grown under two conditions, one belongs to a tetragonal crystal system and the other was determined as monoclinic P2{sub 1}, representing two new crystal forms of human galectin-1.
Phormidium phycoerythrin forms hexamers in crystals: a crystallographic study.
Sonani, Ravi Raghav; Sharma, Mahima; Gupta, Gagan Deep; Kumar, Vinay; Madamwar, Datta
2015-08-01
The crystallographic analysis of a marine cyanobacterium (Phormidium sp. A09DM) phycoerythrin (PE) that shows distinct sequence features compared with known PE structures from cyanobacteria and red algae is reported. Phormidium PE was crystallized using the sitting-drop vapour-diffusion method with ammonium sulfate as a precipitant. Diffraction data were collected on the protein crystallography beamline at the Indus-2 synchrotron. The crystals diffracted to about 2.1 Å resolution at 100 K. The crystals, with an apparent hexagonal morphology, belonged to space group P1, with unit-cell parameters a = 108.3, b = 108.4 Å, c = 116.6 Å, α = 78.94, β = 82.50, γ = 60.34°. The molecular-replacement solution confirmed the presence of 12 αβ monomers in the P1 cell. The Phormidium PE elutes as an (αβ)3 trimer of αβ monomers from a molecular-sieve column and exists as [(αβ)3]2 hexamers in the crystal lattice. Unlike red algal PE proteins, the hexamers of Phormidium PE do not form higher-order structures in the crystals. The existence of only one characteristic visual absorption band at 564 nm suggests the presence of phycoerythrobilin chromophores, and the absence of any other types of bilins, in the Phormidium PE assembly.
Correlating Atom Probe Crystallographic Measurements with Transmission Kikuchi Diffraction Data.
Breen, Andrew J; Babinsky, Katharina; Day, Alec C; Eder, K; Oakman, Connor J; Trimby, Patrick W; Primig, Sophie; Cairney, Julie M; Ringer, Simon P
2017-03-14
Correlative microscopy approaches offer synergistic solutions to many research problems. One such combination, that has been studied in limited detail, is the use of atom probe tomography (APT) and transmission Kikuchi diffraction (TKD) on the same tip specimen. By combining these two powerful microscopy techniques, the microstructure of important engineering alloys can be studied in greater detail. For the first time, the accuracy of crystallographic measurements made using APT will be independently verified using TKD. Experimental data from two atom probe tips, one a nanocrystalline Al-0.5Ag alloy specimen collected on a straight flight-path atom probe and the other a high purity Mo specimen collected on a reflectron-fitted instrument, will be compared. We find that the average minimum misorientation angle, calculated from calibrated atom probe reconstructions with two different pole combinations, deviate 0.7° and 1.4°, respectively, from the TKD results. The type of atom probe and experimental conditions appear to have some impact on this accuracy and the reconstruction and measurement procedures are likely to contribute further to degradation in angular resolution. The challenges and implications of this correlative approach will also be discussed.
Nanocrystalline materials: recent advances in crystallographic characterization techniques
Ringe, Emilie
2014-01-01
Most properties of nanocrystalline materials are shape-dependent, providing their exquisite tunability in optical, mechanical, electronic and catalytic properties. An example of the former is localized surface plasmon resonance (LSPR), the coherent oscillation of conduction electrons in metals that can be excited by the electric field of light; this resonance frequency is highly dependent on both the size and shape of a nanocrystal. An example of the latter is the marked difference in catalytic activity observed for different Pd nanoparticles. Such examples highlight the importance of particle shape in nanocrystalline materials and their practical applications. However, one may ask ‘how are nanoshapes created?’, ‘how does the shape relate to the atomic packing and crystallography of the material?’, ‘how can we control and characterize the external shape and crystal structure of such small nanocrystals?’. This feature article aims to give the reader an overview of important techniques, concepts and recent advances related to these questions. Nucleation, growth and how seed crystallography influences the final synthesis product are discussed, followed by shape prediction models based on seed crystallography and thermodynamic or kinetic parameters. The crystallographic implications of epitaxy and orientation in multilayered, core-shell nanoparticles are overviewed, and, finally, the development and implications of novel, spatially resolved analysis tools are discussed. PMID:25485133
Himpe, Christian; Ohlberger, Mario
2014-01-01
Bayesian inversion of models with large state and parameter spaces proves to be computationally complex. A combined state and parameter reduction can significantly decrease the computational time and cost required for the parameter estimation. The presented technique is based on the well-known balanced truncation approach. Classically, the balancing of the controllability and observability gramians allows a truncation of discardable states. Here the underlying model, being a linear or nonline...
Martinez-Camara, Marta; Dokmanic, Ivan; Ranieri, Juri; Scheibler, Robin; Vetterli, Martin; STOHL Andreas
2013-01-01
Knowing what amount of radioactive material was released from Fukushima in March 2011 and at what time instants is crucial to assess the risk, the pollution, and to understand the scope of the consequences. Moreover, it could be used in forward simulations to obtain accurate maps of deposition. But these data are often not publicly available. We propose to estimate the emission waveforms by solving an inverse problem. Previous approaches have relied on a detailed expert guess of how the relea...
[Total inversion of the uterus].
Novachkov, V; Baltadzhieva, B; Ilieva, A; Rachev, E
2008-01-01
Non puerperal inversion of the uterus is very uncommon. Patients may present with pelvic pain, vaginal bleeding or hemodynamic shock. We report a fifty five old woman with uterus inversion second stage.
New insights into the enigma of boron carbide inverse molecular behavior
Energy Technology Data Exchange (ETDEWEB)
Dera, Przemyslaw, E-mail: pdera@hawaii.edu [Hawaii Institute of Geophysics and Planetology, School of Ocean and Earth Science and Technology, University of Hawaii at Manoa, 1680 East West Road, POST Building, Honolulu, HI 96822 (United States); Manghnani, Murli H.; Hushur, Anwar; Hu, Yi [Hawaii Institute of Geophysics and Planetology, School of Ocean and Earth Science and Technology, University of Hawaii at Manoa, 1680 East West Road, POST Building, Honolulu, HI 96822 (United States); Tkachev, Sergey [Center for Advanced Radiation Sources, The University of Chicago, Argonne National Laboratory, 9700 S. Cass Avenue, Building 434, Argonne, IL 60439 (United States)
2014-07-01
Equation of state and compression mechanism of nearly stoichiometric boron carbide B{sub 4}C were investigated using diamond anvil cell single crystal synchrotron X-ray diffraction technique up to a maximum quasi-hydrostatic pressure of 74.0(1) GPa in neon pressure transmitting medium at ambient temperature. No signatures of structural phase transitions were observed on compression. Crystal structure refinements indicate that the icosahedral units are less compressible (13% volume reduction at 60 GPa) than the unit cell volume (18% volume reduction at 60 GPa), contrary to expectations based on the inverse molecular behavior hypothesis, but consistent with spectroscopic evidence and first principles calculations. The high-pressure crystallographic refinements reveal that the nature of the chemical bonds (two, versus three centered character) has marginal effect on the bond compressibility and the compression of the crystal is mainly governed by the force transfer between the rigid icosahedral structural units. - Graphical abstract: Single crystal measurements of equation of state and compression mechanism of B{sub 4}C show that the icosahedral units are less compressibe than the unit cell volume, despite the threei-ceneterd nature of some icosahedral bonds. - Highlights: • Equation of state and compression mechanism of B{sub 4}C were measured to 75 GPa. • No signatures of structural phase transitions were observed on compression. • Icosahedral units are less compressibe than the unit cell volume. • The nature of the chemical bonds has mariginal effect on the bond compressibility. • The compression is governed by force transfer between the rigid icosahedra.
Benzerara, Karim; Menguy, Nicolas; Obst, Martin; Stolarski, Jarosław; Mazur, Maciej; Tylisczak, Tolek; Brown, Gordon E; Meibom, Anders
2011-07-01
We have investigated the nanotexture and crystallographic orientation of aragonite in a coral skeleton using synchrotron-based scanning transmission X-ray microscopy (STXM) and transmission electron microscopy (TEM). Polarization-dependent STXM imaging at 40-nm spatial resolution was used to obtain an orientation map of the c-axis of aragonite on a focused ion beam milled ultrathin section of a Porites coral. This imaging showed that one of the basic units of coral skeletons, referred to as the center of calcification (COC), consists of a cluster of 100-nm aragonite globules crystallographically aligned over several micrometers with a fan-like distribution and with the properties of single crystals at the mesoscale. The remainder of the skeleton consists of aragonite single-crystal fibers in crystallographic continuity with the nanoglobules comprising the COC. Our observation provides information on the nm-scale processes that led to biomineral formation in this sample. Importantly, the present study illustrates how the methodology described here, which combines HRTEM and polarization-dependent synchrotron-based STXM imaging, offers an interesting new approach for investigating biomineralizing systems at the nm-scale.
Patterning hierarchy in direct and inverse opal crystals.
Mishchenko, Lidiya; Hatton, Benjamin; Kolle, Mathias; Aizenberg, Joanna
2012-06-25
Biological strategies for bottom-up synthesis of inorganic crystalline and amorphous materials within topographic templates have recently become an attractive approach for fabricating complex synthetic structures. Inspired by these strategies, herein the synthesis of multi-layered, hierarchical inverse colloidal crystal films formed directly on topographically patterned substrates via evaporative deposition, or "co-assembly", of polymeric spheres with a silicate sol-gel precursor solution and subsequent removal of the colloidal template, is described. The response of this growing composite colloid-silica system to artificially imposed 3D spatial constraints of various geometries is systematically studied, and compared with that of direct colloidal crystal assembly on the same template. Substrates designed with arrays of rectangular, triangular, and hexagonal prisms and cylinders are shown to control crystallographic domain nucleation and orientation of the direct and inverse opals. With this bottom-up topographical approach, it is demonstrated that the system can be manipulated to either form large patterned single crystals, or crystals with a fine-tuned extent of disorder, and to nucleate distinct colloidal domains of a defined size, location, and orientation in a wide range of length-scales. The resulting ordered, quasi-ordered, and disordered colloidal crystal films show distinct optical properties. Therefore, this method provides a means of controlling bottom-up synthesis of complex, hierarchical direct and inverse opal structures designed for altering optical properties and increased functionality. Copyright © 2012 WILEY-VCH Verlag GmbH & Co. KGaA, Weinheim.
Shape and crystallographic orientation of nanodiamonds for quantum sensing
Ong, S. Y.; Chipaux, M.; Nagl, A.; Schirhagl, R.
2017-01-01
Nanodiamonds with dimensions down to a few tens of nanometers containing nitrogen-vacancy (NV) color centers have revealed their potential as powerful and versatile quantum sensors with a unique combination of spatial resolution and sensitivity. The NV centers allow transducing physical properties,
Variations in Reactivity on Different Crystallographic Orientations of Cerium Oxide
Energy Technology Data Exchange (ETDEWEB)
Mullins, David R [ORNL; Albrecht, Peter M [ORNL; Calaza, Florencia C [ORNL
2013-01-01
Cerium oxide is a principal component in many heterogeneous catalytic processes. One of its key characteristics is the ability to provide or remove oxygen in chemical reactions. The different crystallographic faces of ceria present significantly different surface structures and compositions that may alter the catalytic reactivity. The structure and composition determine the number of coordination vacancies surrounding surface atoms, the availability of adsorption sites, the spacing between adsorption sites and the ability to remove O from the surface. To investigate the role of surface orientation on reactivity, CeO2 films were grown with two different orientations. CeO2(100) films were grown ex situ by pulsed laser deposition on Nb-doped SrTiO3(100). CeO2(111) films were grown in situ by thermal deposition of Ce metal onto Ru(0001) in an oxygen atmosphere. The chemical reactivity was characterized by the adsorption and decomposition of various molecules such as alcohols, aldehydes and organic acids. In general the CeO2(100) surface was found to be more active, i.e. molecules adsorbed more readily and reacted to form new products, especially on a fully oxidized substrate. However the CeO2(100) surface was less selective with a greater propensity to produce CO, CO2 and water as products. The differences in chemical reactivity are discussed in light of possible structural terminations of the two surfaces. Recently nanocubes and nano-octahedra have been synthesized that display CeO2(100) and CeO2(111) faces, respectively. These nanoparticles enable us to correlate reactions on high surface area model catalysts at atmospheric pressure with model single crystal films in a UHV environment.
Calculation of Crystallographic Texture of BCC Steels During Cold Rolling
Das, Arpan
2017-05-01
BCC alloys commonly tend to develop strong fibre textures and often represent as isointensity diagrams in φ 1 sections or by fibre diagrams. Alpha fibre in bcc steels is generally characterised by crystallographic axis parallel to the rolling direction. The objective of present research is to correlate carbon content, carbide dispersion, rolling reduction, Euler angles (ϕ) (when φ 1 = 0° and φ 2 = 45° along alpha fibre) and the resulting alpha fibre texture orientation intensity. In the present research, Bayesian neural computation has been employed to correlate these and compare with the existing feed-forward neural network model comprehensively. Excellent match to the measured texture data within the bounding box of texture training data set has been already predicted through the feed-forward neural network model by other researchers. Feed-forward neural network prediction outside the bounds of training texture data showed deviations from the expected values. Currently, Bayesian computation has been similarly applied to confirm that the predictions are reasonable in the context of basic metallurgical principles, and matched better outside the bounds of training texture data set than the reported feed-forward neural network. Bayesian computation puts error bars on predicted values and allows significance of each individual parameters to be estimated. Additionally, it is also possible by Bayesian computation to estimate the isolated influence of particular variable such as carbon concentration, which exactly cannot in practice be varied independently. This shows the ability of the Bayesian neural network to examine the new phenomenon in situations where the data cannot be accessed through experiments.
Crystallographic control on the substructure of nacre tablets.
Checa, Antonio G; Mutvei, Harry; Osuna-Mascaró, Antonio J; Bonarski, Jan T; Faryna, Marek; Berent, Katarzyna; Pina, Carlos M; Rousseau, Marthe; Macías-Sánchez, Elena
2013-09-01
Nacre tablets of mollusks develop two kinds of features when either the calcium carbonate or the organic portions are removed: (1) parallel lineations (vermiculations) formed by elongated carbonate rods, and (2) hourglass patterns, which appear in high relief when etched or in low relief if bleached. In untreated tablets, SEM and AFM data show that vermiculations correspond to aligned and fused aragonite nanogloblules, which are partly surrounded by thin organic pellicles. EBSD mapping of the surfaces of tablets indicates that the vermiculations are invariably parallel to the crystallographic a-axis of aragonite and that the triangles are aligned with the b-axis and correspond to the advance of the {010} faces during the growth of the tablet. According to our interpretation, the vermiculations appear because organic molecules during growth are expelled from the a-axis, where the Ca-CO3 bonds are the shortest. In this way, the subunits forming nacre merge uninterruptedly, forming chains parallel to the a-axis, whereas the organic molecules are expelled to the sides of these chains. Hourglass patterns would be produced by preferential adsorption of organic molecules along the {010}, as compared to the {100} faces. A model is presented for the nanostructure of nacre tablets. SEM and EBSD data also show the existence within the tablets of nanocrystalline units, which are twinned on {110} with the rest of the tablet. Our study shows that the growth dynamics of nacre tablets (and bioaragonite in general) results from the interaction at two different and mutually related levels: tablets and nanogranules.
Inversion assuming weak scattering
DEFF Research Database (Denmark)
Xenaki, Angeliki; Gerstoft, Peter; Mosegaard, Klaus
2013-01-01
The study of weak scattering from inhomogeneous media or interface roughness has long been of interest in sonar applications. In an acoustic backscattering model of a stationary field of volume inhomogeneities, a stochastic description of the field is more useful than a deterministic description...... due to the complex nature of the field. A method based on linear inversion is employed to infer information about the statistical properties of the scattering field from the obtained cross-spectral matrix. A synthetic example based on an active high-frequency sonar demonstrates that the proposed...
Inverse Degree and Connectivity
Institute of Scientific and Technical Information of China (English)
MA Xiao-ling; TIAN Ying-zhi
2013-01-01
Let G be a connected graph with vertex set V(G),order n =丨V(G)丨,minimum degree δ(G) and connectivity κ(G).The graph G is called maximally connected if κ(G) =δ(G).Define the inverse degree of G with no isolated vertices as R(G) =Σv∈V(G)1/d(v),where d(v) denotes the degree of the vertex v.We show that G is maximally connected if R(G) ＜ 1 + 2/δ + n-2δ+1/(n-1)(n-3).
Voxel inversion of airborne electromagnetic data for improved model integration
Fiandaca, Gianluca; Auken, Esben; Kirkegaard, Casper; Vest Christiansen, Anders
2014-05-01
Inversion of electromagnetic data has migrated from single site interpretations to inversions including entire surveys using spatial constraints to obtain geologically reasonable results. Though, the model space is usually linked to the actual observation points. For airborne electromagnetic (AEM) surveys the spatial discretization of the model space reflects the flight lines. On the contrary, geological and groundwater models most often refer to a regular voxel grid, not correlated to the geophysical model space, and the geophysical information has to be relocated for integration in (hydro)geological models. We have developed a new geophysical inversion algorithm working directly in a voxel grid disconnected from the actual measuring points, which then allows for informing directly geological/hydrogeological models. The new voxel model space defines the soil properties (like resistivity) on a set of nodes, and the distribution of the soil properties is computed everywhere by means of an interpolation function (e.g. inverse distance or kriging). Given this definition of the voxel model space, the 1D forward responses of the AEM data are computed as follows: 1) a 1D model subdivision, in terms of model thicknesses, is defined for each 1D data set, creating "virtual" layers. 2) the "virtual" 1D models at the sounding positions are finalized by interpolating the soil properties (the resistivity) in the center of the "virtual" layers. 3) the forward response is computed in 1D for each "virtual" model. We tested the new inversion scheme on an AEM survey carried out with the SkyTEM system close to Odder, in Denmark. The survey comprises 106054 dual mode AEM soundings, and covers an area of approximately 13 km X 16 km. The voxel inversion was carried out on a structured grid of 260 X 325 X 29 xyz nodes (50 m xy spacing), for a total of 2450500 inversion parameters. A classical spatially constrained inversion (SCI) was carried out on the same data set, using 106054
Double inverse stochastic resonance with dynamic synapses
Uzuntarla, Muhammet; Torres, Joaquin J.; So, Paul; Ozer, Mahmut; Barreto, Ernest
2017-01-01
We investigate the behavior of a model neuron that receives a biophysically realistic noisy postsynaptic current based on uncorrelated spiking activity from a large number of afferents. We show that, with static synapses, such noise can give rise to inverse stochastic resonance (ISR) as a function of the presynaptic firing rate. We compare this to the case with dynamic synapses that feature short-term synaptic plasticity and show that the interval of presynaptic firing rate over which ISR exists can be extended or diminished. We consider both short-term depression and facilitation. Interestingly, we find that a double inverse stochastic resonance (DISR), with two distinct wells centered at different presynaptic firing rates, can appear.
Energetic, crystallographic and diffusion characteristics of hydrogen isotopes in iron
Energy Technology Data Exchange (ETDEWEB)
Sivak, A.B., E-mail: sivak_ab@nrcki.ru [National Research Centre “Kurchatov Institute”, 1, Akademika Kurchatova pl., Moscow 123182 (Russian Federation); National Research Tomsk State University, 36, Lenina pr., Tomsk 634050 (Russian Federation); Sivak, P.A., E-mail: sivak_pa@nrcki.ru [National Research Centre “Kurchatov Institute”, 1, Akademika Kurchatova pl., Moscow 123182 (Russian Federation); Romanov, V.A., E-mail: romanov-ippe@mail.ru [National Research Tomsk State University, 36, Lenina pr., Tomsk 634050 (Russian Federation); A.I. Leypunski Institute of Physics and Power Engineering (IPPE), 1, Bondarenko pl., Obninsk, Kaluga reg. 249033 (Russian Federation); Chernov, V.M., E-mail: vmchernov@bochvar.ru [National Research Tomsk State University, 36, Lenina pr., Tomsk 634050 (Russian Federation); A.A. Bochvar High-technology Research Institute of Inorganic Materials (JSC “VNIINM”), 5-a, Rogova ul., PoB 369, Moscow 123098 (Russian Federation); National Research Nuclear University “MEPhI”, 31, Kashirskoye sh., Moscow 115409 (Russian Federation)
2015-06-15
Highlights: • H isotopes properties in Fe were calculated by molecular statics and dynamics methods. • The binding energies of complexes “H atoms – self-defects” were calculated. • Temperature dependencies of H isotopes diffusivities have parabolic form at T > 250 K. • There is a good agreement between MD and experimental data for protium diffusivity. • H isotopes diffusivities are within 10% at 293 K. Isotope effect increases with temperature. - Abstract: Energetic, crystallographic and diffusion characteristics of various interstitial configurations of H atoms and their complexes with self-point defects (SIA – self-interstitial atom, V – vacancy) in bcc iron have been calculated by molecular statics and molecular dynamics using Fe–H interatomic interaction potential developed by Ramasubramaniam et al. (2009) and modified by the authors of the present work and Fe–Fe matrix potential M07 developed by Malerba et al. (2010). The most energetically favorable configuration of an interstitial H atom is tetrahedral configuration. The energy barrier for H atom migration is 0.04 eV. The highest binding energy of all the considered complexes “vacancy – H atom” and “SIA – H atom” is 0.54 and 0.15 eV, respectively. The binding energy of H atom with edge dislocations in slip systems 〈1 1 1〉{1 1 0}, 〈1 1 1〉{1 1 2}, 〈1 0 0〉{1 0 0}, 〈1 0 0〉{1 1 0} is 0.32, 0.30, 0.45, 0.54 eV, respectively. The binding energy of H atom in VH{sub n} complexes (n = 1 … 15) decreases from 0.54 to 0.35 eV with increasing of n from 1 to 6. At n > 6, it decreases to ∼0.1 eV. The temperature dependences of hydrogen isotopes (P, D, T) diffusivities have been calculated for the temperature range 70–1800 K. Arrhenius-type dependencies describe the calculated data at temperatures T < 100 K. At T > 250 K, the temperature dependencies of the diffusivities D{sup P}, D{sup D}, D{sup T} have a parabolic form. The diffusivities of H isotopes are within 10
Crystallographic transformation of limestone during calcination under CO2.
Valverde, Jose Manuel; Medina, Santiago
2015-09-14
The calcination reaction of limestone (CaCO3) to yield lime (CaO) is at the heart of many industrial applications as well as natural processes. In the recently emerged calcium-looping technology, CO2 capture is accomplished by the carbonation of CaO in a gas-solid reactor (carbonator). CaO is derived by the calcination of limestone in a calciner reactor under necessarily high CO2 partial pressure and high temperature. In situ X-ray diffraction (XRD) has been employed in this work to gain further insight into the crystallographic transformation that takes place during the calcination of limestone under CO2, at partial pressures (P) close to the equilibrium pressure (Peq) and at high temperature. Calcination under these conditions becomes extremely slow. The in situ XRD analysis presented here suggests the presence of an intermediate metastable CaO* phase stemming from the parent CaCO3 structure. According to the reaction mechanism proposed elsewhere, the exothermicity of the CaO* → CaO transformation and high values of P/Peq inhibit the nucleation of CaO at high temperatures. The wt% of CaO* remains at a relatively high level during slow calcination. Two diverse stages have been identified in the evolution of CaO crystallite size, L. Initially, L increases with CaCO3 conversion, following a logarithmic law. Slow calcination allows the crystallite size to grow up from a few nanometers at nucleation up to around 100 nm near the end of conversion. Otherwise, quick calcination at relatively lower CO2 concentrations limits CaO crystallite growth. Once calcination reaches an advanced state, the presence of CaO* drops to zero and the rate of increase of the CaO crystallite size is significantly hindered. Arguably, the first stage in CaO crystallite growth is driven by aggregation of the metastable CaO* nanocrystals, due to surface attractive forces, whereas the second one is consistent with sintering of the aggregated CaO crystals, and persists with time after full
Ahriche, Amine; Nasri, Salah
2016-01-01
We present a minimal model that simultaneously accounts for neutrino masses and the origin of dark matter (DM) and where the electroweak phase transition is strong enough to allow for electroweak baryogenesis. The Standard Model is enlarged with a Majorana fermion, three generations of chiral fermion pairs, and a single complex scalar that plays a central role in DM production and phenomenology, neutrino masses, and the strength of the phase transition. All the new fields are singlets under the SM gauge group. Neutrino masses are generated via a new variant of radiative inverse seesaw where the required small mass term is generated via loops involving DM and no large hierarchy is assumed among the mass scales. The model offers all the advantage of low-scale neutrino mass models as well as a viable dark matter candidate that is testable with direct detection experiments.
Inverse Queries For Multidimensional Spaces
Bernecker, Thomas; Kriegel, Hans-Peter; Mamoulis, Nikos; Renz, Matthias; Zhang, Shiming; Züfle, Andreas
2011-01-01
Traditional spatial queries return, for a given query object $q$, all database objects that satisfy a given predicate, such as epsilon range and $k$-nearest neighbors. This paper defines and studies {\\em inverse} spatial queries, which, given a subset of database objects $Q$ and a query predicate, return all objects which, if used as query objects with the predicate, contain $Q$ in their result. We first show a straightforward solution for answering inverse spatial queries for any query predicate. Then, we propose a filter-and-refinement framework that can be used to improve efficiency. We show how to apply this framework on a variety of inverse queries, using appropriate space pruning strategies. In particular, we propose solutions for inverse epsilon range queries, inverse $k$-nearest neighbor queries, and inverse skyline queries. Our experiments show that our framework is significantly more efficient than naive approaches.
Approximation Theorems of Moore-Penrose Inverse by Outer Inverses
Institute of Scientific and Technical Information of China (English)
Qianglian Huang; Zheng Fang
2006-01-01
Let X and Y be Hilbert spaces and T a bounded linear operator from X into Y with a separable range. In this note, we prove, without assuming the closeness of the range of T, that the Moore-Penrose inverse T+ of T can be approximated by its bounded outer inverses T#n with finite ranks.
Read, Randy J; McCoy, Airlie J
2016-03-01
The crystallographic diffraction experiment measures Bragg intensities; crystallographic electron-density maps and other crystallographic calculations in phasing require structure-factor amplitudes. If data were measured with no errors, the structure-factor amplitudes would be trivially proportional to the square roots of the intensities. When the experimental errors are large, and especially when random errors yield negative net intensities, the conversion of intensities and their error estimates into amplitudes and associated error estimates becomes nontrivial. Although this problem has been addressed intermittently in the history of crystallographic phasing, current approaches to accounting for experimental errors in macromolecular crystallography have numerous significant defects. These have been addressed with the formulation of LLGI, a log-likelihood-gain function in terms of the Bragg intensities and their associated experimental error estimates. LLGI has the correct asymptotic behaviour for data with large experimental error, appropriately downweighting these reflections without introducing bias. LLGI abrogates the need for the conversion of intensity data to amplitudes, which is usually performed with the French and Wilson method [French & Wilson (1978), Acta Cryst. A35, 517-525], wherever likelihood target functions are required. It has general applicability for a wide variety of algorithms in macromolecular crystallography, including scaling, characterizing anisotropy and translational noncrystallographic symmetry, detecting outliers, experimental phasing, molecular replacement and refinement. Because it is impossible to reliably recover the original intensity data from amplitudes, it is suggested that crystallographers should always deposit the intensity data in the Protein Data Bank.
An Inverse Look at the Center of M15
Chakraborty, D
2006-01-01
The observed radial and transverse velocities of individual stars in M15 are implemented as inputs to a fully non-parametric code (CHASSIS) in order to estimate the equilibrium stellar distribution function and the three-dimensional mass density profile. In particular, the paper explores the possibility of the existence of a central black hole in M15 via several runs that utilize the radial velocity data set which offers kinematic measurements closer to the centre of the cluster than the proper motion data. These runs are distinguished from each other in the choice of the initial seed for the cluster characteristics; however, the profiles identified by the algorithm at the end of each run concur with each other, within error bars, thus confirming the robustness of CHASSIS. The recovered density profiles are noted to exhibit unequivocal flattening, inner to about 0.0525pc. Also, the enclosed mass profile is very close to being a power-law function of radius inside 0.1pc and is not horizontal. Simplistically sp...
Lou, Chang-Sheng; Liu, Tie; Dong, Meng; Wu, Chun; Shao, Jian-Guo; Wang, Qiang
2017-02-01
The influences of the crystallographic orientation and morphological alignment upon the magnetic anisotropic behavior of polycrystalline materials were investigated. Microstructures obtained in eutectic Mn-Sb alloys via directional solidification simultaneously displayed crystallographic orientation and morphological alignment. Both the crystallographic orientation and the morphological alignment were able to induce magnetic anisotropy in the alloys, wherein the influence of the crystallographic orientation and the morphological alignment upon the magnetic anisotropic behavior of the alloys strongly depended upon their directions and exhibited either mutual promotion or competition. These findings may provide useful guidance for the fabrication design of functional magnetic materials.
Zhang, D. L.
2013-01-01
To increase the illumination of the subsurface and to eliminate the dependency of FWI on the source wavelet, we propose multiples waveform inversion (MWI) that transforms each hydrophone into a virtual point source with a time history equal to that of the recorded data. These virtual sources are used to numerically generate downgoing wavefields that are correlated with the backprojected surface-related multiples to give the migration image. Since the recorded data are treated as the virtual sources, knowledge of the source wavelet is not required, and the subsurface illumination is greatly enhanced because the entire free surface acts as an extended source compared to the radiation pattern of a traditional point source. Numerical tests on the Marmousi2 model show that the convergence rate and the spatial resolution of MWI is, respectively, faster and more accurate then FWI. The potential pitfall with this method is that the multiples undergo more than one roundtrip to the surface, which increases attenuation and reduces spatial resolution. This can lead to less resolved tomograms compared to conventional FWI. The possible solution is to combine both FWI and MWI in inverting for the subsurface velocity distribution.
Inverse problem in hydrogeology
Carrera, Jesús; Alcolea, Andrés; Medina, Agustín; Hidalgo, Juan; Slooten, Luit J.
2005-03-01
The state of the groundwater inverse problem is synthesized. Emphasis is placed on aquifer characterization, where modelers have to deal with conceptual model uncertainty (notably spatial and temporal variability), scale dependence, many types of unknown parameters (transmissivity, recharge, boundary conditions, etc.), nonlinearity, and often low sensitivity of state variables (typically heads and concentrations) to aquifer properties. Because of these difficulties, calibration cannot be separated from the modeling process, as it is sometimes done in other fields. Instead, it should be viewed as one step in the process of understanding aquifer behavior. In fact, it is shown that actual parameter estimation methods do not differ from each other in the essence, though they may differ in the computational details. It is argued that there is ample room for improvement in groundwater inversion: development of user-friendly codes, accommodation of variability through geostatistics, incorporation of geological information and different types of data (temperature, occurrence and concentration of isotopes, age, etc.), proper accounting of uncertainty, etc. Despite this, even with existing codes, automatic calibration facilitates enormously the task of modeling. Therefore, it is contended that its use should become standard practice. L'état du problème inverse des eaux souterraines est synthétisé. L'accent est placé sur la caractérisation de l'aquifère, où les modélisateurs doivent jouer avec l'incertitude des modèles conceptuels (notamment la variabilité spatiale et temporelle), les facteurs d'échelle, plusieurs inconnues sur différents paramètres (transmissivité, recharge, conditions aux limites, etc.), la non linéarité, et souvent la sensibilité de plusieurs variables d'état (charges hydrauliques, concentrations) des propriétés de l'aquifère. A cause de ces difficultés, le calibrage ne peut êtreséparé du processus de modélisation, comme c'est le
Inverse problems for Maxwell's equations
Romanov, V G
1994-01-01
The Inverse and Ill-Posed Problems Series is a series of monographs publishing postgraduate level information on inverse and ill-posed problems for an international readership of professional scientists and researchers. The series aims to publish works which involve both theory and applications in, e.g., physics, medicine, geophysics, acoustics, electrodynamics, tomography, and ecology.
Inversion exercises inspired by mechanics
Groetsch, C. W.
2016-02-01
An elementary calculus transform, inspired by the centroid and gyration radius, is introduced as a prelude to the study of more advanced transforms. Analysis of the transform, including its inversion, makes use of several key concepts from basic calculus and exercises in the application and inversion of the transform provide practice in the use of technology in calculus.
Geng, Yanquan; Zhang, Junjie; Yan, Yongda; Yu, Bowen; Geng, Lin; Sun, Tao
2015-01-01
In the present work, we perform experiments and molecular dynamics simulations to elucidate the underlying deformation mechanisms of single crystalline copper under the load-controlled multi-passes nanoscratching using a triangular pyramidal probe. The correlation of microscopic deformation behavior of the material with macroscopically-observed machining results is revealed. Moreover, the influence of crystallographic orientation on the nanoscratching of single crystalline copper is examined. Our simulation results indicate that the plastic deformation of single crystalline Cu under the nanoscratching is exclusively governed by dislocation mechanisms. However, there is no glissile dislocation structure formed due to the probe oscillation under the load-controlled mode. Both experiments and MD simulations demonstrate that the machined surface morphologies in terms of groove depth and surface pile-up exhibit strong crystallographic orientation dependence, because of different geometries of activated slip planes cutting with free surfaces and strain hardening abilities associated with different crystallographic orientations. PMID:26147506
Directory of Open Access Journals (Sweden)
Yanquan Geng
Full Text Available In the present work, we perform experiments and molecular dynamics simulations to elucidate the underlying deformation mechanisms of single crystalline copper under the load-controlled multi-passes nanoscratching using a triangular pyramidal probe. The correlation of microscopic deformation behavior of the material with macroscopically-observed machining results is revealed. Moreover, the influence of crystallographic orientation on the nanoscratching of single crystalline copper is examined. Our simulation results indicate that the plastic deformation of single crystalline Cu under the nanoscratching is exclusively governed by dislocation mechanisms. However, there is no glissile dislocation structure formed due to the probe oscillation under the load-controlled mode. Both experiments and MD simulations demonstrate that the machined surface morphologies in terms of groove depth and surface pile-up exhibit strong crystallographic orientation dependence, because of different geometries of activated slip planes cutting with free surfaces and strain hardening abilities associated with different crystallographic orientations.
DEFF Research Database (Denmark)
Alimadadi, Hossein; da Silva Fanta, Alice Bastos; Somers, Marcel A. J.;
Numerous industrial applications of nickel electrodeposits, like for example as microcomponents, essentially depend on their preferred crystallographic orientation. As a function of the electrodeposition conditions, the microstructure can be tailored with respect to the size, shape...... for such advanced investigations. The present work reports on the evolution of the preferred crystallographic orientation on the example of various fiber textured nickel electrodeposits. Tailored electrodeposition provided nickel deposits with different fibre textures being , , and ... and crystallographic orientation of grains. Thorough microstructure characterization, however, is not straightforward, because the microstructure of electrodeposits often changes across the thickness of the deposits and numerous twin orientations even with nano-size dimensions can evolve during growth of the deposits...
Kang, Byungjun; Park, Nochang; Tark, Sung Ju; Oh, Won Wook; Park, Sungeun; Kim, Young Do; Lee, Hae-Seok; Kim, Donghwan
2014-03-01
This paper reports a study on reducing the yield strength of Cu ribbon wire used for Si solar cell interconnections in solar panels. Low yield strength Cu core should be used as the interconnector ribbon to minimize the fracture of Si solar cells during the tabbing process. We lowered the yield strength of Cu ribbon by controlling the crystallographic texture without increasing the annealing time and temperature. The crystallographic texture was controlled by lubrication in a cold rolling process. The crystallographic texture was observed by scanning electron microscopy with electron back scattered diffraction. A tensile test was performed for the comparison of the mechanical properties of Cu with and without lubrication. The average yield strength was 91.2 MPa with lubrication whereas the yield strength was 99.6 MPa without lubrication. The lower value of the lubricated samples seemed to be caused by the higher cube texture intensity than that of the samples without lubrication.
Multiscale Modelling and Inverse Problems
Nolen, J; Stuart, A M
2010-01-01
The need to blend observational data and mathematical models arises in many applications and leads naturally to inverse problems. Parameters appearing in the model, such as constitutive tensors, initial conditions, boundary conditions, and forcing can be estimated on the basis of observed data. The resulting inverse problems are often ill-posed and some form of regularization is required. These notes discuss parameter estimation in situations where the unknown parameters vary across multiple scales. We illustrate the main ideas using a simple model for groundwater flow. We will highlight various approaches to regularization for inverse problems, including Tikhonov and Bayesian methods. We illustrate three ideas that arise when considering inverse problems in the multiscale context. The first idea is that the choice of space or set in which to seek the solution to the inverse problem is intimately related to whether a homogenized or full multiscale solution is required. This is a choice of regularization. The ...
Lane, C. J. L.; Dunhill, A. K.; Drinkwater, B. W.; Wilcox, P. D.
2011-06-01
Single crystal components are used widely in the gas-turbine industry. However, these components are elastically anisotropic which causes difficulties when performing NDE inspections with ultrasound. Recently an ultrasonic algorithm for a 2D array has been corrected to perform the reliable volumetric inspection of single crystals. For the algorithm to be implemented the crystallographic orientation of the components must be known. This paper, therefore, develops and reviews crystallographic orientation methods using 2D ultrasonic arrays. The methods under examination are based on the anisotropic propagation of surface and bulk waves and an image-based orientation method is also considered.
Energy Technology Data Exchange (ETDEWEB)
G.R. Myneni; S.R. Agnew
2002-11-01
Conventional assessments of the mechanical properties of polycrystalline high RRR niobium via tensile testing have revealed unusually low apparent Young's moduli and yield strength in annealed samples. These observations motivated the current investigation of a variety of possible contributors: crystallographic texture, grain size, and impurity concentration. It is shown that the crystallographic textures of a single lot of niobium are essentially unchanged by post-recrystallization anneals at temperatures up to 800 C. Ultrasonic measurements reveal that the elastic response is not degraded by annealing. Rather, the material's extremely low yield point gives the impression of a low elastic modulus during tensile testing.
Directory of Open Access Journals (Sweden)
Calvez V.
2010-12-01
Full Text Available We consider the radiative transfer equation (RTE with reflection in a three-dimensional domain, infinite in two dimensions, and prove an existence result. Then, we study the inverse problem of retrieving the optical parameters from boundary measurements, with help of existing results by Choulli and Stefanov. This theoretical analysis is the framework of an attempt to model the color of the skin. For this purpose, a code has been developed to solve the RTE and to study the sensitivity of the measurements made by biophysicists with respect to the physiological parameters responsible for the optical properties of this complex, multi-layered material. On étudie l’équation du transfert radiatif (ETR dans un domaine tridimensionnel infini dans deux directions, et on prouve un résultat d’existence. On s’intéresse ensuite à la reconstruction des paramètres optiques à partir de mesures faites au bord, en s’appuyant sur des résultats de Choulli et Stefanov. Cette analyse sert de cadre théorique à un travail de modélisation de la couleur de la peau. Dans cette perspective, un code à été développé pour résoudre l’ETR et étudier la sensibilité des mesures effectuées par les biophysiciens par rapport aux paramètres physiologiques tenus pour responsables des propriétés optiques de ce complexe matériau multicouche.
Fabrication of silicon inverse woodpile photonic crystals
Energy Technology Data Exchange (ETDEWEB)
Hermatschweiler, Martin; Wegener, Martin [DFG-Center for Functional Nanostructures (CFN) and Institut fuer Angewandte Physik, Universitaet Karlsruhe (TH), 76131 Karlsruhe (Germany); Ozin, Geoffrey A. [Department of Chemistry, University of Toronto, Toronto, Ontario M5S 3H6 (Canada); Ledermann, Alexandra; Freymann, Georg von [Institut fuer Nanotechnologie, Forschungszentrum Karlsruhe in der Helmholtz-Gemeinschaft, 76021 Karlsruhe (Germany)
2007-07-01
We fabricate silicon inverse woodpile structures for the first time. Direct laser writing of polymeric templates and a novel silicon-singleinversion procedure lead to structures with gap/midgap ratios of 14.2% centered at 2.5 {mu}m wavelength. First, polymer templates are fabricated by direct laser writing or other means. Next, we deposit a thin silica coating via atomic layer deposition (ALD) on the polymer and - without removing the polymer - infiltrate the composite structure with Si via Si chemical vapor deposition (CVD). The silica shell provides sufficient and reliable stabilization for the high temperature CVD process. Finally, the silica is etched out and the polymer is calcined in air, leading to a Si inverse woodpile structure. Optical measurements and comparison to bandstructure and scattering-matrix calculations reveal a gap/midgap ratio of 14.2% centered at 2.5 {mu}m. An optimized structure could open a band gap with a gap/midgap ratio of up to 20.5%.
Crystallographic preferred orientation and deformation of deep Earth minerals
Kaercher, Pamela Michelle
This thesis aims to provide further insight into crystallographic preferred orientation (CPO) and deformation mechanisms active at high pressure. Preferred orientation of iron-rich magnesiowustite (Mg,Fe)O, a major mantle mineral phase, stishovite (SiO2), the high pressure polymorph of quartz that is likely present in the lower crust and mantle, and in NaMgF3 + NaCl, an analog system to lower mantle minerals MgSiO3 + MgO, have been examined with synchrotron X-ray diffraction while at high pressure in either a diamond anvil cell or a multianvil press. Magnesiowustite, (Mg0.08Fe0.88)O, and wustite, Fe0.94O, were compressed up to 37 GPa at ambient temperature in diamond anvil cells (DAC) at the Advanced Light Source (ALS). X-ray diffraction patterns were taken in situ in radial geometry in order to study the evolution of CPO through the cubic-to-rhombohedral phase transition. Under uniaxial stress in the DAC, cubic texture developed (i.e. {100} c planes aligned perpendicular to the compression direction). Variant selection of preferred orientation was observed immediately following the transition to the rhombohedral phase. Upon decompression in the DAC, FeO reverted back to cubic symmetry and the cubic texture reappeared, demonstrating that the transition is reversible and has texture memory. The crystal structure of the high pressure SiO2 polymorph stishovite has been studied in detail, but little is known about texture development during deformation, which provides information for understanding subduction of quartz-bearing crustal rocks into the mantle. Radial DAC experiments were done at the ALS and the Advanced Photon Source (APS) while collecting X-ray diffraction patterns in radial geometry to examine in situ development of CPO. Starting pressure in the sample chamber was still in the quartz stability field, and compression of quartz produced a weak texture, likely due to Dauphine twinning. Following compression of quartz into the stishovite stability field
Multidimensional NMR Inversion without Kronecker Products: Multilinear Inversion
Medellín, David; Torres-Verdín, Carlos
2016-01-01
Multidimensional NMR inversion using Kronecker products poses several challenges. First, kernel compression is only possible when the kernel matrices are separable, and in recent years, there has been an increasing interest in NMR sequences with non-separable kernels. Second, in three or more dimensions, the singular value decomposition is not unique; therefore kernel compression is not well-defined for higher dimensions. Without kernel compression, the Kronecker product yields matrices that require large amounts of memory, making the inversion intractable for personal computers. Finally, incorporating arbitrary regularization terms is not possible using the Lawson-Hanson (LH) or the Butler-Reeds-Dawson (BRD) algorithms. We develop a minimization-based inversion method that circumvents the above problems by using multilinear forms to perform multidimensional NMR inversion without using kernel compression or Kronecker products. The new method is memory efficient, requiring less than 0.1% of the memory required...
Givental graphs and inversion symmetry
Dunin-Barkowski, P; Spitz, L
2012-01-01
Inversion symmetry is a very non-trivial discrete symmetry of Frobenius manifolds. It was obtained by Dubrovin from one of the elementary Schlesinger transformations of a special ODE associated to Frobenius manifold. In this paper, we review the Givental group action on Frobenius manifolds in terms of Feynman graphs and then we obtain an interpretation of the inversion symmetry in terms of the action of the Givental group. We also consider the implication of this interpretation of the inversion symmetry for the Schlesinger transformations and for the Hamiltonians of the associated principle hierarchy.
Inverse Doppler Effects in Flute
Zhao, Xiao P; Liu, Song; Shen, Fang L; Li, Lin L; Luo, Chun R
2015-01-01
Here we report the observation of the inverse Doppler effects in a flute. It is experimentally verified that, when there is a relative movement between the source and the observer, the inverse Doppler effect could be detected for all seven pitches of a musical scale produced by a flute. Higher tone is associated with a greater shift in frequency. The effect of the inverse frequency shift may provide new insights into why the flute, with its euphonious tone, has been popular for thousands of years in Asia and Europe.
A Direct inverse model to determine permeability fields from pressure and flow rate measurements
Brouwer, G.K.; Fokker, P.A.; Wilschut, F.; Zijl, W.
2008-01-01
The determination of the permeability field from pressure and flow rate measurements in wells is a key problem in reservoir engineering. This paper presents a Double Constraint method for inverse modeling that is an example of direct inverse modeling. The method is used with a standard block-centere
Crystallographic Analysis of Nucleation at Hardness Indentations in High-Purity Aluminum
DEFF Research Database (Denmark)
Xu, Chaoling; Zhang, Yubin; Lin, Fengxiang
2016-01-01
Nucleation at Vickers hardness indentations has been studied in high-purity aluminum cold-rolled 12 pct. Electron channeling contrast was used to measure the size of the indentations and to detect nuclei, while electron backscattering diffraction was used to determine crystallographic orientations...
DEFF Research Database (Denmark)
Pantleon, Karen; Jensen, Jens Arne Dahl; Somers, Marcel A. J.
2004-01-01
Crystallographic texture and morphology in Cu electrodeposits was studied in relation to the current density and the content of the organic levelling additive 3-mercapto-1-propanesulfonate. The substrate onto which Cu was electrodeposited consisted of amorphous Ni-P in order to allow substrate...
Crystallographic structural organization of human rhinovirus serotype 16, 14, 3, 2 and 1A
Janner, A.
2006-07-01
The capsid of the icosahedral virion is encapsulated between two polyhedra scaled according to the golden mean, each being composed of an icosahedron and a dodecahedron. Structural units of the coat proteins are enclosed into forms whose projections along the icosahedral symmetry axes obey the crystallographic law of rational indices.
Parameter estimation and inverse problems
Aster, Richard C; Thurber, Clifford H
2005-01-01
Parameter Estimation and Inverse Problems primarily serves as a textbook for advanced undergraduate and introductory graduate courses. Class notes have been developed and reside on the World Wide Web for faciliting use and feedback by teaching colleagues. The authors'' treatment promotes an understanding of fundamental and practical issus associated with parameter fitting and inverse problems including basic theory of inverse problems, statistical issues, computational issues, and an understanding of how to analyze the success and limitations of solutions to these probles. The text is also a practical resource for general students and professional researchers, where techniques and concepts can be readily picked up on a chapter-by-chapter basis.Parameter Estimation and Inverse Problems is structured around a course at New Mexico Tech and is designed to be accessible to typical graduate students in the physical sciences who may not have an extensive mathematical background. It is accompanied by a Web site that...
Testing earthquake source inversion methodologies
Page, Morgan T.
2011-01-01
Source Inversion Validation Workshop; Palm Springs, California, 11-12 September 2010; Nowadays earthquake source inversions are routinely performed after large earthquakes and represent a key connection between recorded seismic and geodetic data and the complex rupture process at depth. The resulting earthquake source models quantify the spatiotemporal evolution of ruptures. They are also used to provide a rapid assessment of the severity of an earthquake and to estimate losses. However, because of uncertainties in the data, assumed fault geometry and velocity structure, and chosen rupture parameterization, it is not clear which features of these source models are robust. Improved understanding of the uncertainty and reliability of earthquake source inversions will allow the scientific community to use the robust features of kinematic inversions to more thoroughly investigate the complexity of the rupture process and to better constrain other earthquakerelated computations, such as ground motion simulations and static stress change calculations.
Statistical perspectives on inverse problems
DEFF Research Database (Denmark)
Andersen, Kim Emil
of the interior of an object from electrical boundary measurements. One part of this thesis concerns statistical approaches for solving, possibly non-linear, inverse problems. Thus inverse problems are recasted in a form suitable for statistical inference. In particular, a Bayesian approach for regularisation...... is obtained by assuming that the a priori beliefs about the solution before having observed any data can be described by a prior distribution. The solution to the statistical inverse problem is then given by the posterior distribution obtained by Bayes' formula. Hence the solution of an ill-posed inverse...... problem is given in terms of probability distributions. Posterior inference is obtained by Markov chain Monte Carlo methods and new, powerful simulation techniques based on e.g. coupled Markov chains and simulated tempering is developed to improve the computational efficiency of the overall simulation...
Bayesian Approach to Inverse Problems
2008-01-01
Many scientific, medical or engineering problems raise the issue of recovering some physical quantities from indirect measurements; for instance, detecting or quantifying flaws or cracks within a material from acoustic or electromagnetic measurements at its surface is an essential problem of non-destructive evaluation. The concept of inverse problems precisely originates from the idea of inverting the laws of physics to recover a quantity of interest from measurable data.Unfortunately, most inverse problems are ill-posed, which means that precise and stable solutions are not easy to devise. Regularization is the key concept to solve inverse problems.The goal of this book is to deal with inverse problems and regularized solutions using the Bayesian statistical tools, with a particular view to signal and image estimation
Inversion Therapy: Can It Relieve Back Pain?
... and Conditions Back pain Does inversion therapy relieve back pain? Is it safe? Answers from Edward R. Laskowski, M.D. Inversion therapy doesn't provide lasting relief from back pain, and it's not safe for everyone. Inversion therapy ...
In situ monitoring of crystallographic changes in Pd induced by diffusion of D
Skelton, E. F.; Hagans, P. L.; Qadri, S. B.; Dominguez, D. D.; Ehrlich, A. C.; Hu, J. Z.
1998-12-01
Crystallographic changes in a palladium wire cathode were monitored in situ, as deuterium was electrochemically deposited on the surface and diffused radially into the wire. Initially, the wire was pure Pd. A constant electrolysis current density of 1 mA/cm2 was maintained and D slowly diffused into the wire. As the D concentration increased, the wire transformed from pure Pd, to the α phase, and finally into the β phase. This reversible phase transformation begins on the surface and progresses radially inward. During the experiment, x-ray-diffraction data were collected from a volume element of about 180 pl. This volume element was systematically moved in 50-μm steps from the edge to the center of a 1.0 mm diameter Pd wire. Throughout the course of the experiment, the bulk value of x in PdDx, as determined from simultaneous measurements of the electrical resistivity, increased from 0 to ~0.72. For each setting of the volume element, a monotonic increase in the volume of the α phase was observed, until the material entered the two-phase region. Once the β phase appeared, the volumes of both phases decreased slightly with continued loading. The integrated intensities of diffraction peaks from each phase were used in conjunction with the known phase diagram to estimate the rate of compositional change within the volume element. The diffusion rate for the solute atoms was estimated to be 57+/-8 nm/s, based on the temporal and spatial dependence of the integrated intensities of the diffraction peaks from each phase. These data also were used to evaluate the time dependence of the concentration of the solute atoms ∂c/∂t and their diffusivity D. The value of ∂c/∂t increased linearly from 6.2×10-5 s-1 at the surface, to 7.6×10-5 s-1 midway into the wire. D was computed to be (3.1+/-1.0)×10-11 m2/s when the transition began at r=250 μm 2 ks later it had decreased to (2.1+/-0.3)×10-11 m2/s. This may be due to the fact that the volume of the β lattice also
Inversion-symmetric topological insulators
Hughes, Taylor L.; Prodan, Emil; Bernevig, B. Andrei
2011-06-01
We analyze translationally invariant insulators with inversion symmetry that fall outside the current established classification of topological insulators. These insulators exhibit no edge or surface modes in the energy spectrum and hence they are not edge metals when the Fermi level is in the bulk gap. However, they do exhibit protected modes in the entanglement spectrum localized on the cut between two entangled regions. Their entanglement entropy cannot be made to vanish adiabatically, and hence the insulators can be called topological. There is a direct connection between the inversion eigenvalues of the Hamiltonian band structure and the midgap states in the entanglement spectrum. The classification of protected entanglement levels is given by an integer N, which is the difference between the negative inversion eigenvalues at inversion symmetric points in the Brillouin zone, taken in sets of 2. When the Hamiltonian describes a Chern insulator or a nontrivial time-reversal invariant topological insulator, the entirety of the entanglement spectrum exhibits spectral flow. If the Chern number is zero for the former, or time reversal is broken in the latter, the entanglement spectrum does not have spectral flow, but, depending on the inversion eigenvalues, can still exhibit protected midgap bands similar to impurity bands in normal semiconductors. Although spectral flow is broken (implying the absence of real edge or surface modes in the original Hamiltonian), the midgap entanglement bands cannot be adiabatically removed, and the insulator is “topological.” We analyze the linear response of these insulators and provide proofs and examples of when the inversion eigenvalues determine a nontrivial charge polarization, a quantum Hall effect, an anisotropic three-dimensional (3D) quantum Hall effect, or a magnetoelectric polarization. In one dimension, we establish a link between the product of the inversion eigenvalues of all occupied bands at all inversion
-Colour Self-Inverse Compositions
Indian Academy of Sciences (India)
Geetika Narang; A K Agarwal
2006-08-01
MacMahon’s definition of self-inverse composition is extended to -colour self-inverse composition. This introduces four new sequences which satisfy the same recurrence relation with different initial conditions like the famous Fibonacci and Lucas sequences. For these new sequences explicit formulas, recurrence relations, generating functions and a summation formula are obtained. Two new binomial identities with combinatorial meaning are also given.
Thermal measurements and inverse techniques
Orlande, Helcio RB; Maillet, Denis; Cotta, Renato M
2011-01-01
With its uncommon presentation of instructional material regarding mathematical modeling, measurements, and solution of inverse problems, Thermal Measurements and Inverse Techniques is a one-stop reference for those dealing with various aspects of heat transfer. Progress in mathematical modeling of complex industrial and environmental systems has enabled numerical simulations of most physical phenomena. In addition, recent advances in thermal instrumentation and heat transfer modeling have improved experimental procedures and indirect measurements for heat transfer research of both natural phe
The acoustic center of laboratory standard microphones
DEFF Research Database (Denmark)
Barrera Figueroa, Salvador; Rasmussen, Knud; Jacobsen, Finn
2006-01-01
center from the inverse distance law is analyzed. Experimental values of the acoustic center of laboratory standard microphones are presented, and numerical results obtained using the boundary element method supplement the experimental data. Estimated uncertainties are also presented. The results...... reported confirm values previously defined in an international standard and extend the frequency range....
Chromatid Painting for Chromosomal Inversion Detection Project
National Aeronautics and Space Administration — We propose a novel approach to the detection of chromosomal inversions. Transmissible chromosome aberrations (translocations and inversions) have profound genetic...
Multidimensional NMR inversion without Kronecker products: Multilinear inversion
Medellín, David; Ravi, Vivek R.; Torres-Verdín, Carlos
2016-08-01
Multidimensional NMR inversion using Kronecker products poses several challenges. First, kernel compression is only possible when the kernel matrices are separable, and in recent years, there has been an increasing interest in NMR sequences with non-separable kernels. Second, in three or more dimensions, the singular value decomposition is not unique; therefore kernel compression is not well-defined for higher dimensions. Without kernel compression, the Kronecker product yields matrices that require large amounts of memory, making the inversion intractable for personal computers. Finally, incorporating arbitrary regularization terms is not possible using the Lawson-Hanson (LH) or the Butler-Reeds-Dawson (BRD) algorithms. We develop a minimization-based inversion method that circumvents the above problems by using multilinear forms to perform multidimensional NMR inversion without using kernel compression or Kronecker products. The new method is memory efficient, requiring less than 0.1% of the memory required by the LH or BRD methods. It can also be extended to arbitrary dimensions and adapted to include non-separable kernels, linear constraints, and arbitrary regularization terms. Additionally, it is easy to implement because only a cost function and its first derivative are required to perform the inversion.
Institute of Scientific and Technical Information of China (English)
2008-01-01
Citigroup,one of the World top 500 companies,has now settled in Excel Center,Financial Street. The opening ceremony of Excel Center and the entry ceremony of Citigroup in the center were held on March 31.Government leaders of Xicheng District,the Excel CEO and the heads of Asia-Pacific Region leaders of Citibank all participated in the ceremony.
Enzymes for carbon sequestration: neutron crystallographic studies of carbonic anhydrase
Energy Technology Data Exchange (ETDEWEB)
Fisher, S. Z., E-mail: zfisher@lanl.gov; Kovalevsky, A. Y. [Bioscience Division, Los Alamos National Laboratory, Los Alamos, NM 87545 (United States); Domsic, J. [Department of Biochemistry and Molecular Biology, PO Box 100245, University of Florida, Gainesville, FL 32610 (United States); Mustyakimov, M. [Bioscience Division, Los Alamos National Laboratory, Los Alamos, NM 87545 (United States); Silverman, D. N. [Department of Pharmacology and Therapeutics, PO Box 100267, University of Florida, Gainesville, FL 32610 (United States); McKenna, R. [Department of Biochemistry and Molecular Biology, PO Box 100245, University of Florida, Gainesville, FL 32610 (United States); Langan, P. [Bioscience Division, Los Alamos National Laboratory, Los Alamos, NM 87545 (United States)
2010-11-01
The first neutron crystal structure of carbonic anhydrase is presented. The structure reveals interesting and unexpected features of the active site that affect catalysis. Carbonic anhydrase (CA) is a ubiquitous metalloenzyme that catalyzes the reversible hydration of CO{sub 2} to form HCO{sub 3}{sup −} and H{sup +} using a Zn–hydroxide mechanism. The first part of catalysis involves CO{sub 2} hydration, while the second part deals with removing the excess proton that is formed during the first step. Proton transfer (PT) is thought to occur through a well ordered hydrogen-bonded network of waters that stretches from the metal center of CA to an internal proton shuttle, His64. These waters are oriented and ordered through a series of hydrogen-bonding interactions to hydrophilic residues that line the active site of CA. Neutron studies were conducted on wild-type human CA isoform II (HCA II) in order to better understand the nature and the orientation of the Zn-bound solvent (ZS), the charged state and conformation of His64, the hydrogen-bonding patterns and orientations of the water molecules that mediate PT and the ionization of hydrophilic residues in the active site that interact with the water network. Several interesting and unexpected features in the active site were observed which have implications for how PT proceeds in CA.
Ruckthong, L; Stuckey, J A; Pecoraro, V L
2016-01-01
The core objective of de novo metalloprotein design is to define metal-protein relationships that control the structure and function of metal centers by using simplified proteins. An essential requirement to achieve this goal is to obtain high resolution structural data using either NMR or crystallographic studies in order to evaluate successful design. X-ray crystal structures have proven that a four heptad repeat scaffold contained in the three-stranded coiled coil (3SCC), called CoilSer (CS), provides an excellent motif for modeling a three Cys binding environment capable of chelating metals into geometries that resemble heavy metal sites in metalloregulatory systems. However, new generations of more complicated designs that feature, for example, a d-amino acid or multiple metal ligand sites in the helical sequence require a more stable construct. In doing so, an extra heptad was introduced into the original CS sequence, yielding a GRAND-CoilSer (GRAND-CS) to retain the 3SCC folding. An apo-(GRAND-CSL12DLL16C)3 crystal structure, designed for Cd(II)S3 complexation, proved to be a well-folded parallel 3SCC. Because this structure is novel, protocols for crystallization, structural determination, and refinements of the apo-(GRAND-CSL12DLL16C)3 are described. This report should be generally useful for future crystallographic studies of related coiled-coil designs.
Surface layer temperature inversion in the Bay of Bengal
Thadathil, Pankajakshan; Gopalakrishna, V. V.; Muraleedharan, P. M.; Reddy, G. V.; Araligidad, Nilesh; Shenoy, Shrikant
2002-10-01
Surface layer temperature inversion occurring in the Bay of Bengal has been addressed. Hydrographic data archived in the Indian Oceanographic Data Center are used to understand various aspects of the temperature inversion of surface layer in the Bay of Bengal, such as occurrence time, characteristics, stability, inter-annual variability and generating mechanisms. Spatially organized temperature inversion occurs in the coastal waters of the western and northeastern Bay during winter (November-February). Although the inversion in the northeastern Bay is sustained until February (with remnants seen even in March), in the western Bay it becomes less organized in January and almost disappears by February. Inversion is confined to the fresh water induced seasonal halocline of the surface layer. Inversions of large temperature difference (of the order of 1.6-2.4°C) and thin layer thickness (10-20 m) are located adjacent to major fresh water inputs from the Ganges, Brahmaputra, Irrawaddy, Krishna and Godavari rivers. The inversion is stable with a mean stability of 3600×10 -8 m -1. Inter-annual variability of the inversion is significantly high and it is caused by the inter-annual variability of fresh water flux and surface cooling in the northern Bay. Fresh water flux leads the occurrence process in association with surface heat flux and advection. The leading role of fresh water flux is understood from the observation that the two occurrence regions of inversion (the western and northeastern Bay) have proximity to the two low salinity (with values about 28-29‰) zones. In the western Bay, the East India Coastal Current brings less saline and cold water from the head of the Bay to the south-west Bay, where it advects over warm, saline water, promoting temperature inversion in this region in association with the surface heat loss. For inversion occurring in the northeastern Bay (where the surface water gains heat from atmosphere), surface advection of the less saline
Tufekci, Eser
crystallographic planes of HA, compared with the pure ICDD (International Center for Diffraction Data) powder standards, implied that coatings had a nonuniform state of tensile stresses (0-130 MPa). The EDS analyses of the fractured coating surfaces indicated that the percent coating adherence was approximately 20%, which appeared to be comparable to that observed in SEM photomicrographs.
Material model calibration through indentation test and stochastic inverse analysis
Buljak, Vladimir
2015-01-01
Indentation test is used with growing popularity for the characterization of various materials on different scales. Developed methods are combining the test with computer simulation and inverse analyses to assess material parameters entering into constitutive models. The outputs of such procedures are expressed as evaluation of sought parameters in deterministic sense, while for engineering practice it is desirable to assess also the uncertainty which affects the final estimates resulting from various sources of errors within the identification procedure. In this paper an experimental-numerical method is presented centered on inverse analysis build upon data collected from the indentation test in the form of force-penetration relationship (so-called indentation curve). Recursive simulations are made computationally economical by an a priori model reduction procedure. Resulting inverse problem is solved in a stochastic context using Monte Carlo simulations and non-sequential Extended Kalman filter. Obtained re...
Subadditive functions and their (pseudo-)inverses
DEFF Research Database (Denmark)
Østerdal, Lars Peter
2006-01-01
The paper considers non-negative increasing functions on intervals with left endpoint closed at zero and investigates the duality between subadditivity and superadditivity via the inverse function and pseudo-inverses......The paper considers non-negative increasing functions on intervals with left endpoint closed at zero and investigates the duality between subadditivity and superadditivity via the inverse function and pseudo-inverses...
The representation and computation of generalized inverse
Sheng, Xingping; Chen, Guoliang; Gong, Yi
2008-03-01
This paper presents a novel representation for the generalized inverse . Based on this, we give an algorithm to compute this generalized inverse. As an application, we use Gauss-Jordan elimination to compute the weighted Moore-Penrose inverse and the Drazin inverse Ad.
Exploring the Hamiltonian inversion landscape.
Donovan, Ashley; Rabitz, Herschel
2014-08-07
The identification of quantum system Hamiltonians through the use of experimental data remains an important research goal. Seeking a Hamiltonian that is consistent with experimental measurements constitutes an excursion over a Hamiltonian inversion landscape, which is the quality of reproducing the data as a function of the Hamiltonian parameters. Recent theoretical work showed that with sufficient experimental data there should be local convexity about the true Hamiltonian on the landscape. The present paper builds on this result and performs simulations to test whether such convexity is observed. A gradient-based Hamiltonian search algorithm is incorporated into an inversion routine as a means to explore the local inversion landscape. The simulations consider idealized noise-free as well as noise-ridden experimental data. The results suggest that a sizable convex domain exists about the true Hamiltonian, even with a modest amount of experimental data and in the presence of a reasonable level of noise.
Optimization and geophysical inverse problems
Energy Technology Data Exchange (ETDEWEB)
Barhen, J.; Berryman, J.G.; Borcea, L.; Dennis, J.; de Groot-Hedlin, C.; Gilbert, F.; Gill, P.; Heinkenschloss, M.; Johnson, L.; McEvilly, T.; More, J.; Newman, G.; Oldenburg, D.; Parker, P.; Porto, B.; Sen, M.; Torczon, V.; Vasco, D.; Woodward, N.B.
2000-10-01
A fundamental part of geophysics is to make inferences about the interior of the earth on the basis of data collected at or near the surface of the earth. In almost all cases these measured data are only indirectly related to the properties of the earth that are of interest, so an inverse problem must be solved in order to obtain estimates of the physical properties within the earth. In February of 1999 the U.S. Department of Energy sponsored a workshop that was intended to examine the methods currently being used to solve geophysical inverse problems and to consider what new approaches should be explored in the future. The interdisciplinary area between inverse problems in geophysics and optimization methods in mathematics was specifically targeted as one where an interchange of ideas was likely to be fruitful. Thus about half of the participants were actively involved in solving geophysical inverse problems and about half were actively involved in research on general optimization methods. This report presents some of the topics that were explored at the workshop and the conclusions that were reached. In general, the objective of a geophysical inverse problem is to find an earth model, described by a set of physical parameters, that is consistent with the observational data. It is usually assumed that the forward problem, that of calculating simulated data for an earth model, is well enough understood so that reasonably accurate synthetic data can be generated for an arbitrary model. The inverse problem is then posed as an optimization problem, where the function to be optimized is variously called the objective function, misfit function, or fitness function. The objective function is typically some measure of the difference between observational data and synthetic data calculated for a trial model. However, because of incomplete and inaccurate data, the objective function often incorporates some additional form of regularization, such as a measure of smoothness
Inverse methods for radiation transport
Bledsoe, Keith C.
Implicit optimization methods for solving the inverse transport problems of interface location identification, source isotope weight fraction identification, shield material identification, and material mass density identification are explored. Among these optimization methods are the Schwinger inverse method, Levenberg-Marquardt method, and evolutionary algorithms. Inverse problems are studied in one-dimensional spherical and two-dimensional cylindrical geometries. The scalar fluxes of unscattered gamma-ray lines, leakages of neutron-induced gamma-ray lines, and/or neutron multiplication in the system are assumed to be measured. Each optimization method is studied on numerical test problems in which the measured data is simulated using the same deterministic transport code used in the optimization process (assuming perfectly consistent measurements) and using a Monte Carlo code (assuming less-consistent, more realistic measurements). The Schwinger inverse method and Levenberg-Marquardt methods are found to be successful for problems with relatively few (i.e. 4 or fewer) unknown parameters, with the former being the best for unknown isotope problems and the latter being more adept at interface location, unknown material mass density, and mixed parameter problems. A study of a variety of evolutionary algorithms indicates that the differential evolution method is the best for inverse transport problems, and outperforms the Levenberg-Marquardt method on problems with large numbers of unknowns. An algorithm created by combining different variants of the differential evolution method is shown to be highly successful on spherical problems with unscattered gamma-ray lines, while a basic differential evolution approach is more useful for problems with scattering and in cylindrical geometries. A hybrid differential evolution/Levenberg-Marquardt algorithm also was found to show promise for fast and robust solution of inverse problems.
-Dimensional Fractional Lagrange's Inversion Theorem
Directory of Open Access Journals (Sweden)
F. A. Abd El-Salam
2013-01-01
Full Text Available Using Riemann-Liouville fractional differential operator, a fractional extension of the Lagrange inversion theorem and related formulas are developed. The required basic definitions, lemmas, and theorems in the fractional calculus are presented. A fractional form of Lagrange's expansion for one implicitly defined independent variable is obtained. Then, a fractional version of Lagrange's expansion in more than one unknown function is generalized. For extending the treatment in higher dimensions, some relevant vectors and tensors definitions and notations are presented. A fractional Taylor expansion of a function of -dimensional polyadics is derived. A fractional -dimensional Lagrange inversion theorem is proved.
Thermoelectric properties of inverse opals
Mahan, G. D.; Poilvert, N.; Crespi, V. H.
2016-02-01
Rayleigh's method [Philos. Mag. Ser. 5 34, 481 (1892)] is used to solve for the classical thermoelectric equations in inverse opals. His theory predicts that in an inverse opal, with periodic holes, the Seebeck coefficient and the figure of merit are identical to that of the bulk material. We also provide a major revision to Rayleigh's method, in using the electrochemical potential as an important variable, instead of the electrostatic potential. We also show that in some cases, the thermal boundary resistance is important in the effective thermal conductivity.
Population inversion by chirped pulses
Energy Technology Data Exchange (ETDEWEB)
Lu Tianshi [Department of Mathematics and Statistics, Wichita State University, Wichita, Kansas 67260-0033 (United States)
2011-09-15
In this paper, we analyze the condition for complete population inversion by a chirped pulse over a finite duration. The nonadiabatic transition probability is mapped in the two-dimensional parameter space of coupling strength and detuning amplitude. Asymptotic forms of the probability are derived by the interference of nonadiabatic transitions for sinusoidal and triangular pulses. The qualitative difference between the maps for the two types of pulses is accounted for. The map is used for the design of stable inversion pulses under specific accuracy thresholds.
Size Estimates in Inverse Problems
Di Cristo, Michele
2014-01-06
Detection of inclusions or obstacles inside a body by boundary measurements is an inverse problems very useful in practical applications. When only finite numbers of measurements are available, we try to detect some information on the embedded object such as its size. In this talk we review some recent results on several inverse problems. The idea is to provide constructive upper and lower estimates of the area/volume of the unknown defect in terms of a quantity related to the work that can be expressed with the available boundary data.
Inverse methods in hydrologic optics
Directory of Open Access Journals (Sweden)
Howard R. Gordon
2002-03-01
Full Text Available Methods for solving the hydrologic-optics inverse problem, i.e., estimating the inherent optical properties of a water body based solely on measurements of the apparent optical properties, are reviewed in detail. A new method is developed for the inverse problem in water bodies in which fluorescence is important. It is shown that in principle, given profiles of the spectra of up- and downwelling irradiance, estimation of the coefficient of inelastic scattering from any wave band to any other wave band can be effected.
Darwin's "strange inversion of reasoning".
Dennett, Daniel
2009-06-16
Darwin's theory of evolution by natural selection unifies the world of physics with the world of meaning and purpose by proposing a deeply counterintuitive "inversion of reasoning" (according to a 19th century critic): "to make a perfect and beautiful machine, it is not requisite to know how to make it" [MacKenzie RB (1868) (Nisbet & Co., London)]. Turing proposed a similar inversion: to be a perfect and beautiful computing machine, it is not requisite to know what arithmetic is. Together, these ideas help to explain how we human intelligences came to be able to discern the reasons for all of the adaptations of life, including our own.
An analysis on the inversion of polynomials
M. F. González-Cardel; R. Díaz-Uribe
2006-01-01
In this work the application and the intervals of validity of an inverse polynomial, according to the method proposed by Arfken [1] for the inversion of series, is analyzed. It is shown that, for the inverse polynomial there exists a restricted domain whose longitude depends on the magnitude of the acceptable error when the inverse polynomial is used to approximate the inverse function of the original polynomial. A method for calculating the error of the approximation and its use in determini...
The relation between microstructure and crystallographic orientation in rolled copper and brass
DEFF Research Database (Denmark)
Christoffersen, H.; Leffers, Torben
2002-01-01
The relation between microstructure and crystallographic orientation is investigated in rolled copper and brass. For the two main types of microstructure in copper (the high wall density and the low wall density structure) there is a certain relation: theorientations corresponding to a specific...... type tend to cluster in certain regions of orientation space. However, the clustering is not very pronounced (there is a lot of overlap), and it cannot be related to any model. There is also a certain grain-sizeeffect: the average grain with high wall density structure is larger than the average grain...... with low wall density structure. For a third type of microstructure (to be described) there is a very clear relation to the crystallographic orientation. For brassthe distinction is between grains with and grains without deformation twins. There is a clear trend for the grains with twins to cluster...
The X-ray system of crystallographic programs for any computer having a PIDGIN FORTRAN compiler
Stewart, J. M.; Kruger, G. J.; Ammon, H. L.; Dickinson, C.; Hall, S. R.
1972-01-01
A manual is presented for the use of a library of crystallographic programs. This library, called the X-ray system, is designed to carry out the calculations required to solve the structure of crystals by diffraction techniques. It has been implemented at the University of Maryland on the Univac 1108. It has, however, been developed and run on a variety of machines under various operating systems. It is considered to be an essentially machine independent library of applications programs. The report includes definition of crystallographic computing terms, program descriptions, with some text to show their application to specific crystal problems, detailed card input descriptions, mass storage file structure and some example run streams.
Novel Kac-Moody-type affine extensions of non-crystallographic Coxeter groups
Dechant, Pierre-Philippe; Twarock, Reidun
2011-01-01
Motivated by recent results in mathematical virology, we present novel asymmetric Z[tau]-integer-valued affine extensions of the non-crystallographic Coxeter groups H_2, H_3 and H_4 derived in a Kac-Moody-type formalism. In particular, we show that the affine reflection planes which extend the Coxeter group H_3 generate (twist) translations along 2-, 3- and 5-fold axes of icosahedral symmetry and classify these translations in terms of Fibonacci recursion relations, thus providing a framework to explain results of Keef et al and Wardman at the group level. Finally, we extend this classification to the case of the non-crystallographic Coxeter groups H_2 and H_4. These results should have applications in physics (quasicrystals), biology (viruses) and chemistry (fullerenes).
Determination of crystallographic and macroscopic orientation of planar structures in TEM
DEFF Research Database (Denmark)
Huang, X.; Liu, Q.
1998-01-01
With the aid of a double-tilt holder in a transmission electron microscope (TEM), simple methods are described for determination of the crystallographic orientation of a planar structure and for calculation of the macroscopic orientation of the planar structure. The correlation between a planar s...... taken at tilted positions, can be transformed to the real macroscopic orientation of the planar structures with estimated error of about +/- 2 degrees. (C) 1998 Elsevier Science B.V. All rights reserved....... structure and a crystallographic plane can be found by comparing the differences in their trace directions on the projection plane and inclination angles with respect to that plane. The angles between the traces of planar structures and the sample axis measured from the TEM micrographs, which have been...
Jeudy, Sandra; Coutard, Bruno; Lebrun, Régine; Abergel, Chantal
2005-06-01
The complete sequence of the largest known double-stranded DNA virus, Acanthamoeba polyphaga mimivirus, has recently been determined [Raoult et al. (2004), Science, 306, 1344-1350] and revealed numerous genes not expected to be found in a virus. A comprehensive structural and functional study of these gene products was initiated [Abergel et al. (2005), Acta Cryst. F61, 212-215] both to better understand their role in the virus physiology and to obtain some clues to the origin of DNA viruses. Here, the preliminary crystallographic analysis of the viral nucleoside diphosphate kinase protein is reported. The crystal belongs to the cubic space group P2(1)3, with unit-cell parameter 99.425 A. The self-rotation function confirms that there are two monomers per asymmetric unit related by a twofold non-crystallographic axis and that the unit cell thus contains four biological entities.
Preferred crystallographic orientation in the ice I ← II transformation and the flow of ice II
Bennett, K.; Wenk, H.-R.; Durham, W.B.; Stern, L.A.; Kirby, S.H.
1997-01-01
The preferred crystallographic orientation developed during the ice I ← II transformation and during the plastic flow of ice II was measured in polycrystalline deuterium oxide (D2O) specimens using low-temperature neutron diffraction. Samples partially transformed from ice I to II under a non-hydrostatic stress developed a preferred crystallographic orientation in the ice II. Samples of pure ice II transformed from ice I under a hydrostatic stress and then when compressed axially, developed a strong preferred orientation of compression axes parallel to (1010). A match to the observed preferred orientation using the viscoplastic self-consistent theory was obtained only when (1010) [0001] was taken as the predominant slip system in ice II.
Sei, J.; Morato, F.; Kra, G.; Staunton, S.; Quiquampoix, H.; Jumas, J. C.; Olivier-Fourcade, J.
2006-10-01
Thirteen clay samples from four deposits in the Ivory Coast (West Africa) were studied using X-ray diffraction, thermogravimetric analysis and chemical analysis. Mineralogical, crystallographic and morphological characteristics of these samples are given. Kaolinite is the principal mineral but other minerals are present in small quantities: illite, quartz, anatase and iron oxides (oxides and oxyhydroxides). The crystallographic, morphological and surface characteristics are influenced by the presence of these impurities. In particular, the presence of iron oxides was associated with reduced structural ordering and thermal stability of kaolinite and increased specific surface area. These clays could be used in the ceramics industry to make tiles and bricks, and also in agronomy as supports for chemical fertilizers or for environmental protection by immobilising potentially toxic waste products.
Crystallographic Analysis of Nucleation at Hardness Indentations in High-Purity Aluminum
Xu, Chaoling; Zhang, Yubin; Lin, Fengxiang; Wu, Guilin; Liu, Qing; Juul Jensen, Dorte
2016-12-01
Nucleation at Vickers hardness indentations has been studied in high-purity aluminum cold-rolled 12 pct. Electron channeling contrast was used to measure the size of the indentations and to detect nuclei, while electron backscattering diffraction was used to determine crystallographic orientations. It is found that indentations are preferential nucleation sites. The crystallographic orientations of the deformed grains affect the hardness and the nucleation potentials at the indentations. Higher hardness gives increased nucleation probabilities. Orientation relationships between nuclei developed at different indentations within one original grain are analyzed and it is found that the orientation distribution of the nuclei is far from random. It is suggested that it relates to the orientations present near the indentation tips which in turn depend on the orientation of the selected grain in which they form. Finally, possible nucleation mechanisms are briefly discussed.
Energy Technology Data Exchange (ETDEWEB)
Bange, Gert; Petzold, Georg; Wild, Klemens; Sinning, Irmgard, E-mail: irmi.sinning@bzh.uni-heidelberg.de [Heidelberg University Biochemistry Centre (BZH), INF 328, 69120 Heidelberg (Germany)
2007-05-01
Preliminary crystallographic data are reported for the third SRP GTPase FlhF from Bacillus subtilis. The Gram-positive bacterium Bacillus subtilis contains three proteins belonging to the signal recognition particle (SRP) type GTPase family. The well characterized signal sequence-binding protein SRP54 and the SRP receptor protein FtsY are universally conserved components of the SRP system of protein transport. The third member, FlhF, has been implicated in the placement and assembly of polar flagella. This article describes the overexpression and preliminary X-ray crystallographic analysis of an FlhF fragment that corresponds to the well characterized GTPase domains in SRP54 and FtsY. Three crystal forms are reported with either GDP or GMPPNP and diffract to a resolution of about 3 Å.
Rubiano, C A Rios; Mitnik, D M; Silkin, V M; Gravielle, M S
2016-01-01
The influence of the crystallographic orientation of a typical metal surface, like aluminum, on electron emission spectra produced by grazing incidence of ultrashort laser pulses is investigated by using the band-structure-based-Volkov (BSB-V) approximation. The present version of the BSB-V approach includes not only a realistic description of the surface interaction, accounting for band structure effects, but also effects due to the induced potential that originates from the collective response of valence-band electrons to the external electromagnetic field. The model is applied to evaluate differential electron emission probabilities from the valence band of Al(100) and Al(111). For both crystallographic orientations, the contribution of partially occupied surface electronic states and the influence of the induced potential are separately analyzed as a function of the laser carrier frequency. We found that the induced potential strongly affects photoelectron emission distributions, opening a window to scrut...
Institute of Scientific and Technical Information of China (English)
LIU Jiangwen; LUO Chengping; WU Dongxiao
2005-01-01
Progress in the crystallography of lath martensitic and lower bainitic transformations is briefly reviewed, followed by a presentation of the experimentally measured crystallographic characteristics of both lath martensite and lower bainite formed in mediumcarbon steels containing Si, Mn and Mo. It is found that the bainite plates relate to each other by a relative rotation of 54.7°or 60°about the normal to their common close-packed planes {110} b, which ensures a pseudo- {112}b twin relationship between two adjacent plates,and that all bainite variants formed in a single packet keep a unique G-T orientation relationship with the austenite matrix. These two types of OR of lower bainite are similar to that of the lath martensite, respectively. Furthermore, the measured habit planes of both the lower bainite and lath martensite are all {335} f type, which can verify the crystallographic similarity between the lath martensite and lower bainite.
Microstructure, crystallographic texture and mechanical properties of friction stir welded AA2017A
Energy Technology Data Exchange (ETDEWEB)
Ahmed, M.M.Z., E-mail: mohamed_ahmed4@s-petrol.suez.edu.eg [Institute for Microstructural and Mechanical Processing Engineering, University of Sheffield (IMMPETUS), Mappin Street, Sheffield S1 3JD (United Kingdom); Department of Metallurgical and Materials Engineering, Suez Canal University, Suez 43721 (Egypt); Wynne, B.P.; Rainforth, W.M. [Institute for Microstructural and Mechanical Processing Engineering, University of Sheffield (IMMPETUS), Mappin Street, Sheffield S1 3JD (United Kingdom); Threadgill, P.L. [TWI LTD, Granta Park, Great Abington, Cambridge CB21 6AL (United Kingdom)
2012-02-15
In this study a thick section (20 mm) friction stir welded AA2017A-T451 has been characterized in terms of microstructure, crystallographic texture and mechanical properties. For microstructural analysis both optical and scanning electron microscopes have been used. A detailed crystallographic texture analysis has been carried out using the electron back scattering diffraction technique. Crystallographic texture has been examined in both shoulder and probe affected regions of the weld NG. An entirely weak texture is observed at the shoulder affected region which is mainly explained by the effect of the sequential multi pass deformation experienced by both tool probe and tool shoulder. The texture in the probe dominated region at the AS side of the weld is relatively weak but still assembles the simple shear texture of FCC metals with B/B{sup Macron} and C components existing across the whole map. However, the texture is stronger at the RS than at the AS of the weld, mainly dominated byB/B{sup Macron} components and with C component almost absent across the map. An alternating bands between (B) components and (B{sup Macron }) component are observed only at the AS side of the weld. - Highlights: Black-Right-Pointing-Pointer Detailed investigation of microstructure and crystallographic texture. Black-Right-Pointing-Pointer The grain size is varied from the top to the bottom of the NG. Black-Right-Pointing-Pointer An entirely weak texture is observed at the shoulder affected region. Black-Right-Pointing-Pointer The texture in the probe affected region is dominated by simple shear texture.
2015-01-01
In the present work, we perform molecular dynamics simulations corroborated by experimental validations to elucidate the underlying deformation mechanisms of single-crystalline aluminum under direct imprint using a rigid silicon master. We investigate the influence of crystallographic orientation on the microscopic deformation behavior of the substrate materials and its correlation with the macroscopic pattern replications. Furthermore, the surface mechanical properties of the patterned struc...
2015-01-01
In the present work, we perform experiments and molecular dynamics simulations to elucidate the underlying deformation mechanisms of single crystalline copper under the load-controlled multi-passes nanoscratching using a triangular pyramidal probe. The correlation of microscopic deformation behavior of the material with macroscopically-observed machining results is revealed. Moreover, the influence of crystallographic orientation on the nanoscratching of single crystalline copper is examined....
DEFF Research Database (Denmark)
Dar, Imran; Bonny, Christophe; Pedersen, Jan Torleif
2003-01-01
with unmodified protein and deliberately oxidized protein have led to different crystal forms. X-ray data have been collected to 3.0 A resolution from a crystal form with rectangular prism morphology. These crystals are orthorhombic (P2(1)2(1)2(1)), with unit-cell parameters a = 45.9, b = 57.0, c = 145.5 A....... These are the first crystallographic data on a scaffold molecule such as IB1 to be reported....
Keep it together: restraints in crystallographic refinement of macromolecule–ligand complexes
Steiner, Roberto A.; Tucker, Julie A.
2017-01-01
A short introduction is provided to the concept of restraints in macromolecular crystallographic refinement. A typical ligand restraint-generation process is then described, covering types of input, the methodology and the mechanics behind the software in general terms, how this has evolved over recent years and what to look for in the output. Finally, the currently available restraint-generation software is compared, concluding with some thoughts for the future. PMID:28177305
Affine extensions of non-crystallographic Coxeter groups induced by projection
Dechant, Pierre-Philippe; BÅ`hm, Céline; Twarock, Reidun
2013-09-01
In this paper, we show that affine extensions of non-crystallographic Coxeter groups can be derived via Coxeter-Dynkin diagram foldings and projections of affine extended versions of the root systems E8, D6, and A4. We show that the induced affine extensions of the non-crystallographic groups H4, H3, and H2 correspond to a distinguished subset of those considered in [P.-P. Dechant, C. Bœhm, and R. Twarock, J. Phys. A: Math. Theor. 45, 285202 (2012)]. This class of extensions was motivated by physical applications in icosahedral systems in biology (viruses), physics (quasicrystals), and chemistry (fullerenes). By connecting these here to extensions of E8, D6, and A4, we place them into the broader context of crystallographic lattices such as E8, suggesting their potential for applications in high energy physics, integrable systems, and modular form theory. By inverting the projection, we make the case for admitting different number fields in the Cartan matrix, which could open up enticing possibilities in hyperbolic geometry and rational conformal field theory.
Rapid Creation of Three-Dimensional, Tactile Models from Crystallographic Data
Directory of Open Access Journals (Sweden)
Nathan B. Fisher
2016-01-01
Full Text Available A method for the conversion of crystallographic information framework (CIF files to stereo lithographic data files suitable for printing on three-dimensional printers is presented. Crystallographic information framework or CIF files are capable of being manipulated in virtual space by a variety of computer programs, but their visual representations are limited to the two-dimensional surface of the computer screen. Tactile molecular models that demonstrate critical ideas, such as symmetry elements, play a critical role in enabling new students to fully visualize crystallographic concepts. In the past five years, major developments in three-dimensional printing has lowered the cost and complexity of these systems to a level where three-dimensional molecular models may be easily created provided that the data exists in a suitable format. Herein a method is described for the conversion of CIF file data using existing free software that allows for the rapid creation of inexpensive molecular models. This approach has numerous potential applications in basic research, education, visualization, and crystallography.
Inversion of the perturbation series
Energy Technology Data Exchange (ETDEWEB)
Amore, Paolo [Facultad de Ciencias, Universidad de Colima, Bernal DIaz del Castillo 340, Colima, Colima (Mexico); Fernandez, Francisco M [INIFTA (Conicet, UNLP), Division Quimica Teorica, Diag 113 S/N, Sucursal 4, Casilla de Correo 16, 1900 La Plata (Argentina)
2008-01-18
We investigate the inversion of the perturbation series and its resummation, and prove that it is related to a recently developed parametric perturbation theory. Results for some illustrative examples show that in some cases series reversion may improve the accuracy of the results.
Wave-equation dispersion inversion
Li, Jing
2016-12-08
We present the theory for wave-equation inversion of dispersion curves, where the misfit function is the sum of the squared differences between the wavenumbers along the predicted and observed dispersion curves. The dispersion curves are obtained from Rayleigh waves recorded by vertical-component geophones. Similar to wave-equation traveltime tomography, the complicated surface wave arrivals in traces are skeletonized as simpler data, namely the picked dispersion curves in the phase-velocity and frequency domains. Solutions to the elastic wave equation and an iterative optimization method are then used to invert these curves for 2-D or 3-D S-wave velocity models. This procedure, denoted as wave-equation dispersion inversion (WD), does not require the assumption of a layered model and is significantly less prone to the cycle-skipping problems of full waveform inversion. The synthetic and field data examples demonstrate that WD can approximately reconstruct the S-wave velocity distributions in laterally heterogeneous media if the dispersion curves can be identified and picked. The WD method is easily extended to anisotropic data and the inversion of dispersion curves associated with Love waves.
Inverse Expander Mixing for Hypergraphs
Cohen, Emma; Mubayi, Dhruv; Ralli, Peter; Tetali, Prasad
2014-01-01
We formulate and prove inverse mixing lemmas in the settings of simplicial complexes and k-uniform hypergraphs. In the hypergraph setting, we extend results of Bilu and Linial for graphs. In the simplicial complex setting, our results answer a question of Parzanchevski et al.
Institute of Scientific and Technical Information of China (English)
无
2004-01-01
Distribution center is a logistics link fulfill physical distribution as its main functionGenerally speaking, it's a large and hiahly automated center destined to receive goods from various plants and suppliers,take orders,fill them efficiently,and deliver goods to customers as quickly as possible.
Workflows for Full Waveform Inversions
Boehm, Christian; Krischer, Lion; Afanasiev, Michael; van Driel, Martin; May, Dave A.; Rietmann, Max; Fichtner, Andreas
2017-04-01
Despite many theoretical advances and the increasing availability of high-performance computing clusters, full seismic waveform inversions still face considerable challenges regarding data and workflow management. While the community has access to solvers which can harness modern heterogeneous computing architectures, the computational bottleneck has fallen to these often manpower-bounded issues that need to be overcome to facilitate further progress. Modern inversions involve huge amounts of data and require a tight integration between numerical PDE solvers, data acquisition and processing systems, nonlinear optimization libraries, and job orchestration frameworks. To this end we created a set of libraries and applications revolving around Salvus (http://salvus.io), a novel software package designed to solve large-scale full waveform inverse problems. This presentation focuses on solving passive source seismic full waveform inversions from local to global scales with Salvus. We discuss (i) design choices for the aforementioned components required for full waveform modeling and inversion, (ii) their implementation in the Salvus framework, and (iii) how it is all tied together by a usable workflow system. We combine state-of-the-art algorithms ranging from high-order finite-element solutions of the wave equation to quasi-Newton optimization algorithms using trust-region methods that can handle inexact derivatives. All is steered by an automated interactive graph-based workflow framework capable of orchestrating all necessary pieces. This naturally facilitates the creation of new Earth models and hopefully sparks new scientific insights. Additionally, and even more importantly, it enhances reproducibility and reliability of the final results.
Inverse Magnus effect on a rotating sphere
Kim, Jooha; Park, Hyungmin; Choi, Haecheon; Yoo, Jung Yul
2011-11-01
In this study, we investigate the flow characteristics of rotating spheres in the subcritical Reynolds number (Re) regime by measuring the drag and lift forces on the sphere and the two-dimensional velocity in the wake. The experiment is conducted in a wind tunnel at Re = 0 . 6 ×105 - 2 . 6 ×105 and the spin ratio (ratio of surface velocity to the free-stream velocity) of 0 (no spin) - 0.5. The drag coefficient on a stationary sphere remains nearly constant at around 0.52. However, the magnitude of lift coefficient is nearly zero at Re Magnus effect, depending on the magnitudes of the Reynolds number and spin ratio. The velocity field measured from a particle image velocimetry (PIV) indicates that non-zero lift coefficient on a stationary sphere at Re > 2 . 0 ×105 results from the asymmetry of separation line, whereas the inverse Magnus effect for the rotating sphere results from the differences in the boundary-layer growth and separation along the upper and lower sphere surfaces. Supported by the WCU, Converging Research Center and Priority Research Centers Program, NRF, MEST, Korea.
Nonlinear inversion for arbitrarily-oriented anisotropic models II: Inversion techniques
Bremner, P. M.; Panning, M. P.
2011-12-01
We present output models from inversion of a synthetic surface wave dataset. We implement new 3-D finite-frequency kernels, based on the Born approximation, to invert for upper mantle structure beneath western North America. The kernels are formulated based on a hexagonal symmetry with an arbitrary orientation. Numerical tests were performed to achieve a robust inversion scheme. Four synthetic input models were created, to include: isotropic, constant strength anisotropic, variable strength anisotropic, and both anisotropic and isotropic together. The reference model was a simplified version of PREM (dubbed PREM LIGHT) in which the crust and 220 km discontinuity have been removed. Output models from inversions of calculated synthetic data are compared against these input models to test for accurate reproduction of input model features, and the resolution of those features. The object of this phase of the study was to determine appropriate nonlinear inversion schemes that adequately recover the input models. The synthetic dataset consists of collected seismic waveforms of 126 earthquake mechanisms, of magnitude 6-7 from Dec 2006 to Feb 2009, from the IRIS database. Events were selected to correlate with USArray deployments, and to have as complete an azimuthal coverage as possible. The events occurred within a circular region of radius 150o centered about 44o lat, -110o lon (an arbitrary location within USArray coverage). Synthetic data were calculated utilizing a spectral element code (SEM) coupled to a normal mode solution. The mesh consists of a 3-D heterogeneous outer shell, representing the upper mantle above 450 km depth, coupled to a spherically symmetric inner sphere. From the synthetic dataset, multi-taper fundamental mode surface wave phase delay measurements are taken. The orthogonal 2.5π -prolate spheroidal wave function eigentapers (Slepian tapers) reduce noise biasing, and can provide error estimates in phase delay measurements. This study is a
Ultrahigh-intensity inverse bremsstrahlung
Kostyukov, I. Yu.; Rax, J.-M.
1999-01-01
We study inverse bremsstrahlung in the ultrahigh intensity relativistic regime. The fully relativistic ultrahigh intensity absorption (emission) coefficient is derived for an arbitrary scattering potential and small-angle scattering. We find that in the Coulomb field case this absorption (emission) coefficient can be calculated as a function of the quiver energy, drift momentum, and impact parameter in two complementary regimes: (i) for remote collisions when the impact parameter is larger than the amplitude of the quiver motion, and (ii) for instantaneous collisions when the scattering time is shorter than the period of the wave. Both circular and linear polarizations are considered, and this study reveals that in this relativistic regime inverse bremsstrahlung absorption can be viewed as a harmonic Compton resonance heating of the laser-driven electron by the virtual photon of the ion Coulomb field. The relativistic modification of Marcuse's effect [Bell Syst. Tech. J. 41, 1557 (1962)] are also discussed, and relations with previous nonrelativistic results are elucidated.
Hedland, D. A.; Degonia, P. K.
1974-01-01
The RAE-1 spacecraft inversion performed October 31, 1972 is described based upon the in-orbit dynamical data in conjunction with results obtained from previously developed computer simulation models. The computer simulations used are predictive of the satellite dynamics, including boom flexing, and are applicable during boom deployment and retraction, inter-phase coast periods, and post-deployment operations. Attitude data, as well as boom tip data, were analyzed in order to obtain a detailed description of the dynamical behavior of the spacecraft during and after the inversion. Runs were made using the computer model and the results were analyzed and compared with the real time data. Close agreement between the actual recorded spacecraft attitude and the computer simulation results was obtained.
Inverse imbalance reconstruction in rotordynamics
Energy Technology Data Exchange (ETDEWEB)
Ramlau, R. [Austrian Academy of Sciences, Linz (Austria). Johann Radon Inst. for Computational and Applied Mathematics; Dicken, V. [MeVis GmbH, Bremen (Germany); Maass, P. [Bremen Univ. (Germany). Zentrum fuer Technomathematik; Streller, C. [Rolls-Royce Germany GmbH, Dahlewitz (Germany); Rienaecker, A. [MTU Aero Engines GmbH, Muenchen (Germany)
2006-05-15
The goal of this work is to establish and compare algorithms for inverse imbalance reconstruction in aircraft turbines. Such algorithms are based on a validated whole engine model of a turbo engine under consideration. Base on the model, the impact of an imbalance distribution on the vibration behaviour of the turbine can be described as a matrix-vector multiplication Af = g, where f is the imbalance distribution and g the vibration response. It turns out that the matrix A is very ill-conditioned. As the measured data is highly affected with noise, we have to use regularization methods in order to stabilize the inversion. Our main interest was in the use of nonlinear regularization methods, in particular nonlinear filtered singular value decomposition and conjugate gradient regularization. (orig.)
Broadband synthetic aperture geoacoustic inversion.
Tan, Bien Aik; Gerstoft, Peter; Yardim, Caglar; Hodgkiss, William S
2013-07-01
A typical geoacoustic inversion procedure involves powerful source transmissions received on a large-aperture receiver array. A more practical approach is to use a single moving source and/or receiver in a low signal to noise ratio (SNR) setting. This paper uses single-receiver, broadband, frequency coherent matched-field inversion and exploits coherently repeated transmissions to improve estimation of the geoacoustic parameters. The long observation time creates a synthetic aperture due to relative source-receiver motion. This approach is illustrated by studying the transmission of multiple linear frequency modulated (LFM) pulses which results in a multi-tonal comb spectrum that is Doppler sensitive. To correlate well with the measured field across a receiver trajectory and to incorporate transmission from a source trajectory, waveguide Doppler and normal mode theory is applied. The method is demonstrated with low SNR, 100-900 Hz LFM pulse data from the Shallow Water 2006 experiment.
Sex Inversion Operations in China
Institute of Scientific and Technical Information of China (English)
1994-01-01
IN July 1992, Dr. Xia Zhaoji, 58, and his assistants surprised the world by successfully completing the world’s first operation to partially replant human internal reproductive organs. BBC broadcast this 8-minute news story ten days later, followed by AP, Reuters and AFP, as well as some other domestic and international media. What is a sex inversion operation? Why should people change their sex? And how is it
Gershanov, V. Yu.; Garmashov, S. I.
2015-01-01
We prove the existence of an effect inverse to the Gibbs-Thomson effect for mass transfer in systems consisting of a solid phase and the solution of the solid phase material in a certain solvent. The effect involves a change in the shape of the interface due to a variation of the equilibrium concentrations under it, which is induced by external conditions, and exists in the presence of a negative feedback for mass transfer associated with capillary effects.
Action understanding as inverse planning
Baker, Christopher Lawrence; Saxe, Rebecca R.; Joshua B Tenenbaum
2009-01-01
Humans are adept at inferring the mental states underlying other agents’ actions, such as goals, beliefs, desires, emotions and other thoughts. We propose a computational framework based on Bayesian inverse planning for modeling human action understanding. The framework represents an intuitive theory of intentional agents’ behavior based on the principle of rationality: the expectation that agents will plan approximately rationally to achieve their goals, given their beliefs about the world. ...
Neglected puerperal inversion of the uterus
African Journals Online (AJOL)
abp
2012-07-27
Jul 27, 2012 ... Key words: Inversion of uterus, acute puerperal inversion, shock, post partum bleeding, neglect ... anesthesia, vaginal manual reposition was attempted, which failed due to tight cervical ring. Then, O .... Int J Gynecol Cancer.
Identification of inversion domains in KTiOPO{sub 4}via resonant X-ray diffraction
Energy Technology Data Exchange (ETDEWEB)
Fabrizi, Federica, E-mail: federica.fabrizi@diamond.ac.uk [Diamond Light Source, Harwell Science and Innovation Campus, Didcot, OX11 0DE (United Kingdom); Thomas, Pamela A. [Department of Physics, University of Warwick, Coventry, CV4 7AL (United Kingdom); Nisbet, Gareth; Collins, Stephen P. [Diamond Light Source, Harwell Science and Innovation Campus, Didcot, OX11 0DE (United Kingdom)
2015-05-14
The identification and high-resolution mapping of the absolute crystallographic structure in multi-domain ferroelectric KTiOPO{sub 4} is achieved through a novel synchrotron X-ray diffraction method. On a single Bragg reflection, the intensity ratio in resonant diffraction below and above the Ti absorption K edge demonstrates a domain contrast up to a factor of ∼270, thus implementing a non-contact, non-destructive imaging technique with micrometre spatial resolution, applicable to samples of arbitrarily large dimensions. A novel method is presented for the identification of the absolute crystallographic structure in multi-domain polar materials such as ferroelectric KTiOPO{sub 4}. Resonant (or ‘anomalous’) X-ray diffraction spectra collected across the absorption K edge of Ti (4.966 keV) on a single Bragg reflection demonstrate a huge intensity ratio above and below the edge, providing a polar domain contrast of ∼270. This allows one to map the spatial domain distribution in a periodically inverted sample, with a resolution of ∼1 µm achieved with a microfocused beam. This non-contact, non-destructive technique is well suited for samples of large dimensions (in contrast with traditional resonant X-ray methods based on diffraction from Friedel pairs), and its potential is particularly relevant in the context of physical phenomena connected with an absence of inversion symmetry, which require characterization of the underlying absolute atomic structure (such as in the case of magnetoelectric coupling and multiferroics)
Generalized Inverses of Matrices over Rings
Institute of Scientific and Technical Information of China (English)
韩瑞珠; 陈建龙
1992-01-01
Let R be a ring,*be an involutory function of the set of all finite matrices over R. In this pa-per,necessary and sufficient conditions are given for a matrix to have a (1,3)-inverse,(1,4)-inverse,or Morre-Penrose inverse,relative to *.Some results about generalized inverses of matrices over division rings are generalized and improved.
Inverse Computation and the Universal Resolving Algorithm
Institute of Scientific and Technical Information of China (English)
无
2001-01-01
We survey fundamental concepts for inverse programming and thenpresent the Uni v ersal Resolving Algorithm, an algorithm for inverse computation in a first-orde r , functional programming language. We discuss the key concepts of the algorithm, including a three-step approach based on the notion of a perfect process tree, and demonstrate our implementation with several examples of inverse computation.
-Colour even Self-Inverse Compositions
Indian Academy of Sciences (India)
Yu-hong Guo
2010-02-01
An -colour even self-inverse composition is defined as an -colour self-inverse composition with even parts. In this paper, we get generating functions, explicit formulas and recurrence formulas for -colour even self-inverse compositions. One new binomial identity is also obtained.
Recombination rate predicts inversion size in Diptera.
Cáceres, M; Barbadilla, A; Ruiz, A
1999-09-01
Most species of the Drosophila genus and other Diptera are polymorphic for paracentric inversions. A common observation is that successful inversions are of intermediate size. We test here the hypothesis that the selected property is the recombination length of inversions, not their physical length. If so, physical length of successful inversions should be negatively correlated with recombination rate across species. This prediction was tested by a comprehensive statistical analysis of inversion size and recombination map length in 12 Diptera species for which appropriate data are available. We found that (1) there is a wide variation in recombination map length among species; (2) physical length of successful inversions varies greatly among species and is inversely correlated with the species recombination map length; and (3) neither the among-species variation in inversion length nor the correlation are observed in unsuccessful inversions. The clear differences between successful and unsuccessful inversions point to natural selection as the most likely explanation for our results. Presumably the selective advantage of an inversion increases with its length, but so does its detrimental effect on fertility due to double crossovers. Our analysis provides the strongest and most extensive evidence in favor of the notion that the adaptive value of inversions stems from their effect on recombination.
Banerjee, Amit; Das, Debajyoti
2015-03-01
Using low-pressure planar inductively coupled plasma CVD at 87% H2-dilution to the SiH4 plasma, nc-Si:H films are prepared that possess preferential growth along crystallographic orientation with I220/I111 > 1.2, bonded H-content of ∼5.5 at.%, a low microstructure factor of ∼0.56, along with a reasonably high σD ∼ 5.2 × 10-4 S cm-1, ΔE ∼ 143 meV and σPh ∼ 1.4 × 10-3 S cm-1. The growth of the nc-Si:H network has been optimized to a moderately high nanocrystallinity (∼68%), with an average grain size of ∼8 nm. The overall network comprises a significant fraction of ultra-nanocrystalline component, Xunc/Xnc ∼ 0.47, which are dominantly inhabited by the thermodynamically preferred crystallographic orientation that provides convenient electrical transport perpendicular to the film surface and subsequently could facilitate photovoltaic performance. The cross-sectional view of the fracture surface demonstrates columnar structures, closely correlated to the favored growth of the nanocrystallites along crystallographic orientation that retains direction perpendicular to the substrate surface. The underlying phenomena could be demonstrated as a consequence of preferential growth induced by high atomic H density present in the planar inductively coupled SiH4 plasma obtained via much lower H2-dilution compared to that realized in conventional capacitively coupled plasma-CVD. The nc-Si:H films with precise material properties as well as the allied low-pressure ICP-CVD growth process could be of significant use in further progress of nc-Si solar cells.
Batuk, Dmitry; Batuk, Maria; Tsirlin, Alexander A; Hadermann, Joke; Abakumov, Artem M
2015-12-01
The defect chemistry of the ferroelectric material PbTiO3 after doping with Fe(III) acceptor ions is reported. Using advanced transmission electron microscopy and powder X-ray and neutron diffraction, we demonstrate that even at concentrations as low as circa 1.7% (material composition approximately ABO2.95), the oxygen vacancies are trapped into extended planar defects, specifically crystallographic shear planes. We investigate the evolution of these defects upon doping and unravel their detailed atomic structure using the formalism of superspace crystallography, thus unveiling their role in nonstoichiometry in the Pb-based perovskites.
Li, Guoqiang; Varga, Tamas; Yan, Pengfei; Wang, Zhiguo; Wang, Chongmin; Chambers, Scott A; Du, Yingge
2015-06-21
We investigated the impact of crystallographic orientation on the photocatalytic activity of single crystalline WO3 thin films prepared by molecular beam epitaxy on the photodegradation of rhodamine B (RhB). A clear effect is observed, with (111) being the most reactive surface, followed by (110) and (001). Photoreactivity is directly correlated with the surface free energy determined by density functional theory calculations. The RhB photodegradation mechanism is found to involve hydroxyl radicals in solution formed from photo-generated holes and differs from previous studies performed on nanoparticles and composites.
Isaenkova, M.; Perlovich, Yu; Fesenko, V.
2016-04-01
This paper summarizes researches of the authors, which are directed on the development of the methodological basis of X-ray studies in the materials science of zirconium and on the systematization of new experimental results obtained using developed methods. The paper describes regularities of the formation of the crystallographic texture and the substructure inhomogeneity of cladding tubes from zirconium alloys at various stages of their manufacturing, i.e. during hot and cold deformation, recrystallization, phase transformations and interactions of the above processes.
Energy Technology Data Exchange (ETDEWEB)
Onellion, M. (Wisconsin Univ., Madison, WI (USA). Dept. of Physics); Dowben, P.A. (Syracuse Univ., NY (USA). Dept. of Physics)
1990-01-01
As part of our request for renewal of our grant, we include this progress report on the significant results obtained under grant number FG02-89ER45319, Fundamental Studies of New Magnetic Heterostructures: Their Growth, Crystallographic Structure, Magnetic and Electronic Properties,'' since the inception of the grant. The results include the scientific accomplishments, the instrumentation developed, and the technological applications of our work. Each area is discussed separately and an initial summary of all areas is provided before the detailed discussion.
Fancher, Chris M.; Han, Zhen; Levin, Igor; Page, Katharine; Reich, Brian J.; Smith, Ralph C.; Wilson, Alyson G.; Jones, Jacob L.
2016-01-01
A Bayesian inference method for refining crystallographic structures is presented. The distribution of model parameters is stochastically sampled using Markov chain Monte Carlo. Posterior probability distributions are constructed for all model parameters to properly quantify uncertainty by appropriately modeling the heteroskedasticity and correlation of the error structure. The proposed method is demonstrated by analyzing a National Institute of Standards and Technology silicon standard reference material. The results obtained by Bayesian inference are compared with those determined by Rietveld refinement. Posterior probability distributions of model parameters provide both estimates and uncertainties. The new method better estimates the true uncertainties in the model as compared to the Rietveld method. PMID:27550221
Morphological and crystallographic evolution of bainite transformation in Fe-0.15C binary alloy.
Zhang, Di; Terasaki, Hidenori; Komizo, Yuichi
2010-01-01
In this article, an in situ observation method, combining laser scanning confocal microscopy and electron backscattering diffraction, was used to investigate the morphological and crystallographic evolution of bainite transformation in a Fe-0.15C binary alloy. The nucleation at a grain boundary and inclusions, sympathetic nucleation, and impingement event of bainitic ferrite were directly shown in real time. The variant evolution during bainite transformation and misorientation between bainitic ferrites were clarified. Strong variant selection was observed during sympathetic nucleation. (c) 2009 Wiley-Liss, Inc.
An algorithm for constructing minimal order inverses
Patel, R. V.
1976-01-01
In this paper an algorithm is presented for constructing minimal order inverses of linear, time invariant, controllable and observable, multivariable systems. By means of simple matrix operations, a 'state-overdescribed' system is first constructed which is an inverse of the given multivariable system. A simple Gauss-Jordan type reduction procedure is then used to remove the redundancy in the state vector of the inverse system to obtain a minimal order inverse. When the given multivariable system is not invertible, the algorithm enables a minimal order inverse of an invertible subsystem to be constructed. Numerical examples are given to illustrate the use of the algorithm.
Reverse Universal Resolving Algorithm and inverse driving
DEFF Research Database (Denmark)
Pécseli, Thomas
2012-01-01
variant of the Universal Resolving Algorithm for inverse interpretation. The new variant outperforms the original algorithm in several cases, e.g., when unpacking a list using inverse interpretation of a pack program. It uses inverse driving as its main technique, which has not been described in detail......Inverse interpretation is a semantics based, non-standard interpretation of programs. Given a program and a value, an inverse interpreter finds all or one of the inputs, that would yield the given value as output with normal forward evaluation. The Reverse Universal Resolving Algorithm is a new...
Inversion of GPS meteorology data
Directory of Open Access Journals (Sweden)
K. Hocke
Full Text Available The GPS meteorology (GPS/MET experiment, led by the Universities Corporation for Atmospheric Research (UCAR, consists of a GPS receiver aboard a low earth orbit (LEO satellite which was launched on 3 April 1995. During a radio occultation the LEO satellite rises or sets relative to one of the 24 GPS satellites at the Earth's horizon. Thereby the atmospheric layers are successively sounded by radio waves which propagate from the GPS satellite to the LEO satellite. From the observed phase path increases, which are due to refraction of the radio waves by the ionosphere and the neutral atmosphere, the atmospheric parameter refractivity, density, pressure and temperature are calculated with high accuracy and resolution (0.5–1.5 km. In the present study, practical aspects of the GPS/MET data analysis are discussed. The retrieval is based on the Abelian integral inversion of the atmospheric bending angle profile into the refractivity index profile. The problem of the upper boundary condition of the Abelian integral is described by examples. The statistical optimization approach which is applied to the data above 40 km and the use of topside bending angle profiles from model atmospheres stabilize the inversion. The retrieved temperature profiles are compared with corresponding profiles which have already been calculated by scientists of UCAR and Jet Propulsion Laboratory (JPL, using Abelian integral inversion too. The comparison shows that in some cases large differences occur (5 K and more. This is probably due to different treatment of the upper boundary condition, data runaways and noise. Several temperature profiles with wavelike structures at tropospheric and stratospheric heights are shown. While the periodic structures at upper stratospheric heights could be caused by residual errors of the ionospheric correction method, the periodic temperature fluctuations at heights below 30 km are most likely caused by atmospheric waves (vertically
Inversion of the Abel equation for toroidal density distributions
Ciotti, L
1999-01-01
In this paper I present three new results of astronomical interest concerning the theory of Abel inversion. 1) I show that in the case of a spatial emissivity that is constant on toroidal surfaces and projected along the symmetry axis perpendicular to the torus' equatorial plane, it is possible to invert the projection integral. From the surface (i.e. projected) brightness profile one then formally recovers the original spatial distribution as a function of the toroidal radius. 2) By applying the above-described inversion formula, I show that if the projected profile is described by a truncated off-center gaussian, the functional form of the related spatial emissivity is very simple and - most important - nowhere negative for any value of the gaussian parameters, a property which is not guaranteed - in general - by Abel inversion. 3) Finally, I show how a generic multimodal centrally symmetric brightness distribution can be deprojected using a sum of truncated off-center gaussians, recovering the spatial emis...
Inverse Star, Borders, and Palstars
Rampersad, Narad; Shallit, Jeffrey; Wang, Ming-Wei
2010-01-01
A language L is closed if L = L*. We consider an operation on closed languages, L-*, that is an inverse to Kleene closure. It is known that if L is closed and regular, then L-* is also regular. We show that the analogous result fails to hold for the context-free languages. Along the way we find a new relationship between the unbordered words and the prime palstars of Knuth, Morris, and Pratt. We use this relationship to enumerate the prime palstars, and we prove that neither the language of a...
Spray formation: an inverse cascade
Ling, Yue; Tryggvason, Gretar; zaleski, Stephane
2015-01-01
We present a study of droplet formation in a gas-liquid mixing layer using direct numerical simulation. It is seen that two mechanisms compete to generate the droplets: fingering at the tip of the waves and hole formation in the thin liquid sheet. The three dimensional liquid structures are much shorter than the longitudinal wavelength of the instability at the first instant of their formation. As time evolves, the structures evolves to larger and larger scales, in a way similar to the inverse cascade of length scales in droplet impact and impact crown formation.
Iterative optimization in inverse problems
Byrne, Charles L
2014-01-01
Iterative Optimization in Inverse Problems brings together a number of important iterative algorithms for medical imaging, optimization, and statistical estimation. It incorporates recent work that has not appeared in other books and draws on the author's considerable research in the field, including his recently developed class of SUMMA algorithms. Related to sequential unconstrained minimization methods, the SUMMA class includes a wide range of iterative algorithms well known to researchers in various areas, such as statistics and image processing. Organizing the topics from general to more
The Inverse of Banded Matrices
2013-01-01
of Br,n. For these sequences to be well-defined, we assume that none of the denominators kis are zero (which is equivalent to the below-defined U...numbers of summed or subtracted terms in computing the inverse of a term of an upper (lower) triangular matrix are the generalized order-k Fibonacci ... Fibonacci numbers are the usual Fibonacci numbers, that is, f 2m = Fm (mth Fibonacci number). When also k = 3, c1 = c2 = c3 = 1, then the generalized order-3
High resolution 3D nonlinear integrated inversion
Institute of Scientific and Technical Information of China (English)
Li Yong; Wang Xuben; Li Zhirong; Li Qiong; Li Zhengwen
2009-01-01
The high resolution 3D nonlinear integrated inversion method is based on nonlinear theory. Under layer control, the log data from several wells (or all wells) in the study area and seismic trace data adjacent to the wells are input to a network with multiple inputs and outputs and are integratedly trained to obtain an adaptive weight function of the entire study area. Integrated nonlinear mapping relationships are built and updated by the lateral and vertical geologic variations of the reservoirs. Therefore, the inversion process and its inversion results can be constrained and controlled and a stable seismic inversion section with high resolution with velocity inversion, impedance inversion, and density inversion sections, can be gained. Good geologic effects have been obtained in model computation tests and real data processing, which verified that this method has high precision, good practicality, and can be used for quantitative reservoir analysis.
Seismic Waveform Inversion Using the Finite-Difference Contrast Source Inversion Method
Bo Han; Qinglong He; Yong Chen; Yixin Dou
2014-01-01
This paper extends the finite-difference contrast source inversion method to reconstruct the mass density for two-dimensional elastic wave inversion in the framework of the full-waveform inversion. The contrast source inversion method is a nonlinear iterative method that alternatively reconstructs contrast sources and contrast function. One of the most outstanding advantages of this inversion method is the highly computational efficiency, since it does not need to simulate a fu...
Johnson, Craig R.; Tsoi, Georgiy M.; Vohra, Yogesh K.
2017-02-01
Magnetic ordering temperatures in rare earth metal samarium (Sm) have been studied using an ultrasensitive electrical transport measurement technique in a designer diamond anvil cell to high-pressure up to 47 GPa and low-temperature to 10 K. The two magnetic transitions at 106 K and 14 K in the α-Sm phase, attributed to antiferromagnetic ordering on hexagonal and cubic layers respectively, collapse in to one magnetic transition near 10 GPa when Sm assumes a double hexagonal close packed (dhcp) phase. On further increase in pressure above 34 GPa, the magnetic transitions split again as Sm adopts a hexagonal-hP3 structure indicating different magnetic transition temperatures for different crystallographic sites. A model for magnetic ordering for the hexagonal-hP3 phase in samarium has been proposed based on the experimental data. The magnetic transition temperatures closely follow the crystallographic symmetry during α-Sm → dhcp → fcc/dist.fcc → hP3 structure sequence at high-pressures and low-temperatures.
Erbium-ion implantation into various crystallographic cuts of Al2O3
Nekvindova, P.; Mackova, A.; Malinsky, P.; Cajzl, J.; Svecova, B.; Oswald, J.; Wilhelm, R. A.
2015-12-01
This paper reports on the importance of crystallographic cuts with a different orientation on the luminescent properties and structural changes of Al2O3 implanted with Er+ ions at 190 keV and with a fluence of 1.0 × 1016 cm-2. Post-implantation annealing at 1000 °C in oxygen atmosphere was also done. The chemical compositions and erbium concentration-depth profiles of implanted layers were studied by Rutherford Backscattering Spectrometry (RBS) and compared to SRIM simulations. The same value of the maximum erbium concentration (up to 2 at.%) was observed at a depth of about 40 nm for all crystallographic cuts. The structural properties of the prepared layers were characterised by RBS/channelling. The relative amount of disordered atoms of 70-80% was observed in the prepared implanted layers and discussed for various cuts. It has been found that erbium is positioned randomly in the Al2O3 crystalline matrix, and no preferential positions appeared even after the annealing procedure. Erbium luminescence properties were measured in the wavelength range of 1440-1650 nm for all samples. As-implanted Al2O3 samples had a significant luminescence band at 1530 nm. The best luminescence was repeatedly observed in the cut of Al2O3. The annealing procedure significantly improved the luminescent properties.
Crystallographic structure of Ni-Co coating on the affinity adsorption of histidine-tagged protein.
Chang, Yaw-Jen; Chen, Sheng-Zheng; Ho, Ching-Yuan
2015-04-01
The principle of immobilized metal affinity chromatography (IMAC) has been recently implemented for protein microarrays for the study of protein abundance and function. Ni-Co film fabricated by electrodeposition is a novel microarray surface in an alloy type for immobilizing histidine-tagged proteins based on IMAC. In this paper, the effects of crystallographic structures and surface properties of Ni-Co coatings, with and without the annealing process, on the immobilization of histidine-tagged proteins were systematically investigated. The experimental results reveal that the stronger hcp texture, due to a higher Co content, results in better affinity adsorption for histidine-tagged biotin. Nevertheless, the allotropic phase transformation from hcp to fcc, due to the annealing process, leads to the decrease of affinity adsorption. The wettability property and the surface roughness of Ni-Co coating are, however, not important factors. Obviously, the crystallographic structure of Ni-Co coating is the dominant factor for the specific affinity adsorption of histidine-tagged protein.
Crystallographic superstructure in R2PdSi3 compounds (R=heavy rare earth)
Tang, Fei; Frontzek, Matthias; Dshemuchadse, Julia; Leisegang, Tilmann; Zschornak, Matthias; Mietrach, Robert; Hoffmann, Jens-Uwe; Löser, Wolfgang; Gemming, Sibylle; Meyer, Dirk C.; Loewenhaupt, Michael
2011-09-01
The R2PdSi3 intermetallic compounds have been reported to crystallize in a hexagonal AlB2-derived structure, with the rare earth atoms on the Al sites and Pd and Si atoms randomly distributed on the B sites. However, the intricate magnetic properties observed in the series of compounds have always suggested complications to the assumed structure. To clarify the situation, x-ray and neutron diffraction measurements were performed on the heavy rare earth compounds with R=Gd, Tb, Dy, Ho, Er, Tm, which revealed the existence of a crystallographic superstructure. The superstructure features a doubled unit cell in the hexagonal basal plane and an octuplication along the perpendicular c direction with respect to the primitive cell. No structural transition was observed between 300 and 1.5 K. Extended x-ray absorption fine structure (EXAFS) analysis as well as density functional theory (DFT) calculations were utilized to investigate the local environments of the respective atoms. In this paper the various experimental results will be presented and it will be shown that the superstructure is mainly due to the Pd-Si order on the B sites. A structure model will be proposed to fully describe the superstructure of Pd-Si order in R2PdSi3. The connection between the crystallographic superstructure and the magnetic properties will be discussed in the framework of the presented model.
Reaction temperature variations on the crystallographic state of spinel cobalt aluminate.
Taguchi, Minori; Nakane, Takayuki; Hashi, Kenjiro; Ohki, Shinobu; Shimizu, Tadashi; Sakka, Yoshio; Matsushita, Akiyuki; Abe, Hiroya; Funazukuri, Toshitaka; Naka, Takashi
2013-05-21
In this study, we report a rapid and simple technique for obtaining cobalt aluminate having a spinel structure. The products were prepared from a hydroxide precursor synthesized by coprecipitation of cobalt (Co(2+)) and aluminum (Al(3+)) nitrates with an alkaline solution. The chosen precursor enabled low temperature fabrication of cobalt aluminate with a spinel structure by sintering it for 2 hours at low temperatures (>400 °C). Crystallographic and thermal analyses suggest that the low-temperature-sintered products contain Co(3+) ions stabilized by chemisorbed water and/or hydroxide groups, which was not observed for products sintered at temperatures higher than 1000 °C. The color of the products turned from clear blue (Thenard's blue) to dark green when sintering temperatures were below 1000 °C. Magnetic quantities, Curie constants, and Weiss temperatures show a strong dependence on the sintering temperature. These findings suggest that there are mixed valent states, i.e. Co(2+) and Co(3+), and unique cation distributions at the different crystallographic sites in the spinel structure, especially in the products sintered at lower temperatures.
Koizumi, Sanae; Suzuki, Tohru S.; Sakka, Yoshio; Yabe, Kosuke; Hiraga, Takehiko
2016-11-01
This study develops a fabrication technique to obtain Fe-free and Fe-bearing (Fe:Mg = 1:9) olivine aggregates not only with high density and fine grain size but with crystallographic preferred orientation (CPO). A magnetic field (≤12 T) is applied to synthetic, fine-grained ( 120 nm), olivine particles dispersed in solvent. The alignment of certain crystallographic axes of the particles with respect to a magnetic direction is anticipated due to magnetic anisotropy of olivine. The dispersed particles are gradually consolidated on a porous alumina mold covered with a solid-liquid separation filter during drainage of the solvent. The resultant aligned consolidated aggregate is then isostatically pressed and vacuum sintered. We find that (1) preparation of fully reacted olivine particles, with less propensity to coalesce; (2) preparation of a suspension with highly dispersed particles; and (3) application of a certain strength of the magnetic field are essential to obtain well-sintered and well-aligned aggregates. High density (i.e., olivine aggregates were successfully synthesized with uniaxially aligned a- and c-axes, respectively. Attempts to uniaxially align the magnetization hard axis and to triaxially align Fe-bearing olivine by rotating the suspension in the magnetic field succeeded in obtaining weakly developed CPO aggregates.
Crystallographic and electronic properties of AlCrN films that absorb visible light
Tatemizo, N.; Imada, S.; Miura, Y.; Nishio, K.; Isshiki, T.
2017-05-01
We investigate the crystallographic and electronic properties of wurtzite Cr-doped AlN (AlCrN) films (Cr ≤12.0%) that absorb visible light. We confirmed that the films consist of wurtzite columnar single crystals that are densely packed, c-axis oriented, and exhibit a random rotation along the a-axis in plane by using transmission electron microscopy. The oxidation state of Cr was found to be 3+ using Cr K-edge X-ray absorption near edge structure, which implies that Cr can be a substitute for Al3+ in AlN. The first nearest neighbor distances estimated using Cr K-edge extended X-ray absorption fine structure (EXAFS) were found to be nearly isotropic for incident light with electric fields that are parallel and perpendicular to the plane. The results of ab initio lattice relaxation calculations for the model of wurtzite Al1-xCrxN supercell where Cr replaces Al support the EXAFS results. The calculations for the model showed that additional energy bands are formed in the band gap of AlN, in which the Fermi energy (EF) is present. As expected from the calculation results, the electrical conductivity increases with increase in the Cr concentration, implying that the density of states at EF increases monotonically. From these results, we can conclude that AlCrN films are an intermediate band material with respect to their crystallographic and electric properties.
Singh, Sajal Sagar; Pal, Prem; Pandey, Ashok Kumar; Xing, Yan; Sato, Kazuo
2016-12-01
In wet bulk micromachining, the etching characteristics are orientation dependent. As a result, prolonged etching of mask openings of any geometric shape on both Si{100} and Si{110} wafers results in a structure defined by the slowest etching planes. In order to fabricate microstructures with high dimensional accuracy, it is vital to align the mask edges along the crystal directions comprising of these slowest etching planes. Thus, precise alignment of mask edges is important in micro/nano fabrication. As a result, the determination of accurate crystal directions is of utmost importance and is in fact the first step to ensure dimensionally accurate microstructures for improved performance. In this review article, we have presented a comprehensive analysis of different techniques to precisely determine the crystallographic directions. We have covered various techniques proposed in the span of more than two decades to determine the crystallographic directions on both Si{100} and Si{110} wafers. Apart from a detailed discussion of each technique along with their design and implementation, we have provided a critical analysis of the associated constraints, benefits and shortcomings. We have also summed up the critical aspects of each technique and presented in a tabular format for easy reference for readers. This review article comprises of an exhaustive discussion and is a handy reference for researchers who are new in the field of wet anisotropic etching or who want to get abreast with the techniques of determination of crystal directions.
Sharma, Archna; Reva, Igor; Fausto, Rui; Hesse, Susanne; Xue, Zhifeng; Suhm, Martin A; Nayak, Susanta K; Sathishkumar, Ranganthan; Pal, Rumpa; Row, Tayur N Guru
2011-12-21
Aggregation in hydroxyacetone (HA) is studied using low-temperature FTIR, supersonic jet expansion, and X-ray crystallographic (in situ cryocrystallization) techniques. Along with quantum chemical methods (MP2 and DFT), the experiments unravel the conformational preferences of HA upon aggregation to dimers and oligomers. The O-H···O═C intramolecular hydrogen bond present in the gas-phase monomer partially opens upon aggregation in supersonic expansions, giving rise to intermolecular cooperatively enhanced O-H···O-H hydrogen bonds in competition with isolated O-H···O═C hydrogen bonds. On the other hand, low-temperature IR studies on the neat solid and X-ray crystallographic data reveal that HA undergoes profound conformational changes upon crystallization, with the HOCC dihedral angle changing from ~0° in the gas phase to ~180° in the crystalline phase, hence giving rise to a completely new conformation. These conclusions are supported by theoretical calculations performed on the geometry derived from the crystalline phase. © 2011 American Chemical Society
Energy Technology Data Exchange (ETDEWEB)
Jeudy, Sandra [Information Génomique et Structurale, CNRS UPR 2589, 31 Chemin Joseph Aiguier, 13402 Marseille CEDEX 20 (France); Coutard, Bruno [Architecture et Fonction des Macromolecules Biologiques, CNRS UMR 6098, 31 Chemin Joseph Aiguier, 13402 Marseille CEDEX 20 (France); Lebrun, Régine [IBSM, 31 Chemin Joseph Aiguier, 13402 Marseille CEDEX 20 (France); Abergel, Chantal, E-mail: chantal.abergel@igs.cnrs-mrs.fr [Information Génomique et Structurale, CNRS UPR 2589, 31 Chemin Joseph Aiguier, 13402 Marseille CEDEX 20 (France)
2005-06-01
A. polyphaga mimivirus, the largest known double-stranded DNA virus, is the first virus to exhibit a nucleoside diphosphate kinase gene. The expression and crystallization of the viral NDK are reported. The complete sequence of the largest known double-stranded DNA virus, Acanthamoeba polyphaga mimivirus, has recently been determined [Raoult et al. (2004 ▶), Science, 306, 1344–1350] and revealed numerous genes not expected to be found in a virus. A comprehensive structural and functional study of these gene products was initiated [Abergel et al. (2005 ▶), Acta Cryst. F61, 212–215] both to better understand their role in the virus physiology and to obtain some clues to the origin of DNA viruses. Here, the preliminary crystallographic analysis of the viral nucleoside diphosphate kinase protein is reported. The crystal belongs to the cubic space group P2{sub 1}3, with unit-cell parameter 99.425 Å. The self-rotation function confirms that there are two monomers per asymmetric unit related by a twofold non-crystallographic axis and that the unit cell thus contains four biological entities.
The fourth crystallographic closest packing unveiled in the gold nanocluster crystal
Gan, Zibao; Chen, Jishi; Wang, Juan; Wang, Chengming; Li, Man-Bo; Yao, Chuanhao; Zhuang, Shengli; Xu, An; Li, Lingling; Wu, Zhikun
2017-03-01
Metal nanoclusters have recently attracted extensive interest not only for fundamental scientific research, but also for practical applications. For fundamental scientific research, it is of major importance to explore the internal structure and crystallographic arrangement. Herein, we synthesize a gold nanocluster whose composition is determined to be Au60S6(SCH2Ph)36 by using electrospray ionization mass spectrometry and single crystal X-ray crystallography (SCXC). SCXC also reveals that Au60S6(SCH2Ph)36 consists of a fcc-like Au20 kernel protected by a pair of giant Au20S3(SCH2Ph)18 staple motifs, which contain 6 tetrahedral-coordinate μ4-S atoms not previously reported in the Au-S interface. Importantly, the fourth crystallographic closest-packed pattern, termed 6H left-handed helical (6HLH) arrangement, which results in the distinct loss of solid photoluminescence of amorphous Au60S6(SCH2Ph)36, is found in the crystals of Au60S6(SCH2Ph)36. The solvent-polarity-dependent solution photoluminescence is also demonstrated. Overall, this work provides important insights about the structure, Au-S bonding and solid photoluminescence of gold nanoclusters.
Evaluating Free Energies of Binding and Conservation of Crystallographic Waters Using SZMAP.
Bayden, Alexander S; Moustakas, Demetri T; Joseph-McCarthy, Diane; Lamb, Michelle L
2015-08-24
The SZMAP method computes binding free energies and the corresponding thermodynamic components for water molecules in the binding site of a protein structure [ SZMAP, 1.0.0 ; OpenEye Scientific Software Inc. : Santa Fe, NM, USA , 2011 ]. In this work, the ability of SZMAP to predict water structure and thermodynamic stability is examined for the X-ray crystal structures of a series of protein-ligand complexes. SZMAP results correlate with higher-level replica exchange thermodynamic integration double decoupling calculations of the absolute free energy of bound waters in the test set complexes. In addition, SZMAP calculations show good agreement with experimental data in terms of water conservation (across multiple crystal structures) and B-factors over a subset of the test set. In particular, the SZMAP neutral entropy difference term calculated at crystallographic water positions within each of the complex structures correlates well with whether that crystallographic water is conserved or displaceable. Furthermore, the calculated entropy of the water probe relative to the continuum shows a significant degree of correlation with the B-factors associated with the oxygen atoms of the water molecules. Taken together, these results indicate that SZMAP is capable of quantitatively predicting water positions and their energetics and is potentially a useful tool for determining which waters to attempt to displace, maintain, or build in through water-mediated interactions when evolving a lead series during a drug discovery program.
Energy Technology Data Exchange (ETDEWEB)
Converse, Matthew I., E-mail: mconverse85@yahoo.com; Fullwood, David T.
2013-09-15
Current methods of image segmentation and reconstructions from scanning electron micrographs can be inadequate for resolving nanoscale gaps in composite materials (1–20 nm). Such information is critical to both accurate material characterizations and models of piezoresistive response. The current work proposes the use of crystallographic orientation data and machine learning for enhancing this process. It is first shown how a machine learning algorithm can be used to predict the connectivity of nanoscale grains in a Nickel nanostrand/epoxy composite. This results in 71.9% accuracy for a 2D algorithm and 62.4% accuracy in 3D. Finally, it is demonstrated how these algorithms can be used to predict the location of gaps between distinct nanostrands — gaps which would otherwise not be detected with the sole use of a scanning electron microscope. - Highlights: • A method is proposed for enhancing the segmentation/reconstruction of SEM images. • 3D crystallographic orientation data from a nickel nanocomposite is collected. • A machine learning algorithm is used to detect trends in adjacent grains. • This algorithm is then applied to predict likely regions of nanoscale gaps. • These gaps would otherwise be unresolved with the sole use of an SEM.
CRYSNET manual. Informal report. [Hardware and software of crystallographic computing network
Energy Technology Data Exchange (ETDEWEB)
None,
1976-07-01
This manual describes the hardware and software which together make up the crystallographic computing network (CRYSNET). The manual is intended as a users' guide and also provides general information for persons without any experience with the system. CRYSNET is a network of intelligent remote graphics terminals that are used to communicate with the CDC Cyber 70/76 computing system at the Brookhaven National Laboratory (BNL) Central Scientific Computing Facility. Terminals are in active use by four research groups in the field of crystallography. A protein data bank has been established at BNL to store in machine-readable form atomic coordinates and other crystallographic data for macromolecules. The bank currently includes data for more than 20 proteins. This structural information can be accessed at BNL directly by the CRYSNET graphics terminals. More than two years of experience has been accumulated with CRYSNET. During this period, it has been demonstrated that the terminals, which provide access to a large, fast third-generation computer, plus stand-alone interactive graphics capability, are useful for computations in crystallography, and in a variety of other applications as well. The terminal hardware, the actual operations of the terminals, and the operations of the BNL Central Facility are described in some detail, and documentation of the terminal and central-site software is given. (RWR)
LHC Report: 2 inverse femtobarns!
Mike Lamont for the LHC Team
2011-01-01
The LHC is enjoying a confluence of twos. This morning (Friday 5 August) we passed 2 inverse femtobarns delivered in 2011; the peak luminosity is now just over 2 x1033 cm-2s-1; and recently fill 2000 was in for nearly 22 hours and delivered around 90 inverse picobarns, almost twice 2010's total. In order to increase the luminosity we can increase of number of bunches, increase the number of particles per bunch, or decrease the transverse beam size at the interaction point. The beam size can be tackled in two ways: either reduce the size of the injected bunches or squeeze harder with the quadrupole magnets situated on either side of the experiments. Having increased the number of bunches to 1380, the maximum possible with a 50 ns bunch spacing, a one day meeting in Crozet decided to explore the other possibilities. The size of the beams coming from the injectors has been reduced to the minimum possible. This has brought an increase in the peak luminosity of about 50% and the 2 x 1033 cm...
Inverse problems and inverse scattering of plane waves
Ghosh Roy, Dilip N
2001-01-01
The purpose of this text is to present the theory and mathematics of inverse scattering, in a simple way, to the many researchers and professionals who use it in their everyday research. While applications range across a broad spectrum of disciplines, examples in this text will focus primarly, but not exclusively, on acoustics. The text will be especially valuable for those applied workers who would like to delve more deeply into the fundamentally mathematical character of the subject matter.Practitioners in this field comprise applied physicists, engineers, and technologists, whereas the theory is almost entirely in the domain of abstract mathematics. This gulf between the two, if bridged, can only lead to improvement in the level of scholarship in this highly important discipline. This is the book''s primary focus.
Fringe inverse videogrammetry based on global pose estimation.
Xiao, Yong-Liang; Su, Xianyu; Chen, Wenjing
2011-10-10
Fringe inverse videogrammetry based on global pose estimation is presented to measure a three-dimensional (3D) coordinate. The main components involve an LCD screen, a tactile probe equipped with a microcamera, and a portable personal computer. The LCD is utilized to display fringes, a microcamera is installed on the tactile probe, and the 3D coordinate of the center of the probe tip can be calculated through the microcamera's pose. Fourier fringe analysis is exploited to complete subpixel location of reference points. A convex-relaxation optimization algorithm is employed to estimate the global camera pose, which guarantees global convergence compared with bundle adjustment, a local pose estimation algorithm. The experiments demonstrate that fringe inverse videogrammetry can measure the 3D coordinate precisely. © 2011 Optical Society of America
Pericentric Inversion of Chromosome 1. A Case Report
Directory of Open Access Journals (Sweden)
Elodia Rivas Alpízar
2015-11-01
Full Text Available Chromosomal abnormalities are more common in infertile couples that in the general population. Among infertile patients, an overall incidence of 2.1 % and 6 % has been observed in women and men respectively. The highest incidence is found in azoospermic men, reaching up to 16 %. Pericentric inversions are among the most common balanced chromosome rearrangements, with a frequency of 1-2 %. The case of a patient treated at the Territorial Center for Assisted Reproduction in Cienfuegos due to a two-year history of infertility is presented. A cytogenetic study was conducted and a pericentric inversion of chromosome 1 46, XY inv (1 (p13 q32 was diagnosed. The importance of performing a cytogenetic study in men with severe seminal alterations is undeniable since diagnosis of this condition can lead to identification of patients at risk of transmitting it to their offspring.
Clean Grain Boundary Found in C14/Body-Center-Cubic Multi-Phase Metal Hydride Alloys
Directory of Open Access Journals (Sweden)
Hao-Ting Shen
2016-06-01
Full Text Available The grain boundaries of three Laves phase-related body-center-cubic (bcc solid-solution, metal hydride (MH alloys with different phase abundances were closely examined by scanning electron microscopy (SEM, transmission electron microscopy (TEM, and more importantly, electron backscatter diffraction (EBSD techniques. By using EBSD, we were able to identify the alignment of the crystallographic orientations of the three major phases in the alloys (C14, bcc, and B2 structures. This finding confirms the presence of crystallographically sharp interfaces between neighboring phases, which is a basic assumption for synergetic effects in a multi-phase MH system.
Constrained and joint inversion on unstructured meshes
Doetsch, J.; Jordi, C.; Rieckh, V.; Guenther, T.; Schmelzbach, C.
2015-12-01
Unstructured meshes allow for inclusion of arbitrary surface topography, complex acquisition geometry and undulating geological interfaces in the inversion of geophysical data. This flexibility opens new opportunities for coupling different geophysical and hydrological data sets in constrained and joint inversions. For example, incorporating geological interfaces that have been derived from high-resolution geophysical data (e.g., ground penetrating radar) can add geological constraints to inversions of electrical resistivity data. These constraints can be critical for a hydrogeological interpretation of the inversion results. For time-lapse inversions of geophysical data, constraints can be derived from hydrological point measurements in boreholes, but it is difficult to include these hard constraints in the inversion of electrical resistivity monitoring data. Especially mesh density and the regularization footprint around the hydrological point measurements are important for an improved inversion compared to the unconstrained case. With the help of synthetic and field examples, we analyze how regularization and coupling operators should be chosen for time-lapse inversions constrained by point measurements and for joint inversions of geophysical data in order to take full advantage of the flexibility of unstructured meshes. For the case of constraining to point measurements, it is important to choose a regularization operator that extends beyond the neighboring cells and the uncertainty in the point measurements needs to be accounted for. For joint inversion, the choice of the regularization depends on the expected subsurface heterogeneity and the cell size of the parameter mesh.
Solution for Ill-Posed Inverse Kinematics of Robot Arm by Network Inversion
Directory of Open Access Journals (Sweden)
Takehiko Ogawa
2010-01-01
Full Text Available In the context of controlling a robot arm with multiple joints, the method of estimating the joint angles from the given end-effector coordinates is called inverse kinematics, which is a type of inverse problems. Network inversion has been proposed as a method for solving inverse problems by using a multilayer neural network. In this paper, network inversion is introduced as a method to solve the inverse kinematics problem of a robot arm with multiple joints, where the joint angles are estimated from the given end-effector coordinates. In general, inverse problems are affected by ill-posedness, which implies that the existence, uniqueness, and stability of their solutions are not guaranteed. In this paper, we show the effectiveness of applying network inversion with regularization, by which ill-posedness can be reduced, to the ill-posed inverse kinematics of an actual robot arm with multiple joints.
Wake Vortex Inverse Model User's Guide
Lai, David; Delisi, Donald
2008-01-01
NorthWest Research Associates (NWRA) has developed an inverse model for inverting landing aircraft vortex data. The data used for the inversion are the time evolution of the lateral transport position and vertical position of both the port and starboard vortices. The inverse model performs iterative forward model runs using various estimates of vortex parameters, vertical crosswind profiles, and vortex circulation as a function of wake age. Forward model predictions of lateral transport and altitude are then compared with the observed data. Differences between the data and model predictions guide the choice of vortex parameter values, crosswind profile and circulation evolution in the next iteration. Iterations are performed until a user-defined criterion is satisfied. Currently, the inverse model is set to stop when the improvement in the rms deviation between the data and model predictions is less than 1 percent for two consecutive iterations. The forward model used in this inverse model is a modified version of the Shear-APA model. A detailed description of this forward model, the inverse model, and its validation are presented in a different report (Lai, Mellman, Robins, and Delisi, 2007). This document is a User's Guide for the Wake Vortex Inverse Model. Section 2 presents an overview of the inverse model program. Execution of the inverse model is described in Section 3. When executing the inverse model, a user is requested to provide the name of an input file which contains the inverse model parameters, the various datasets, and directories needed for the inversion. A detailed description of the list of parameters in the inversion input file is presented in Section 4. A user has an option to save the inversion results of each lidar track in a mat-file (a condensed data file in Matlab format). These saved mat-files can be used for post-inversion analysis. A description of the contents of the saved files is given in Section 5. An example of an inversion input
Statistical Inversion of Seismic Noise Inversion statistique du bruit sismique
Directory of Open Access Journals (Sweden)
Adler P. M.
2006-11-01
Full Text Available A systematic investigation of wave propagation in random media is presented. Spectral analysis, inversion of codas and attenuation of the direct wave front are studied for synthetic data obtained in isotropic or anisotropic, 2D or 3D media. A coda inversion process is developed and checked on two sets of real data. In both cases, it is possible to compare the correlation lengths obtained by inversion to characteristic lengths measured on seismic logs, for the full scale seismic survey, or on a thin section, for the laboratory experiment. These two experiments prove the feasibility and the efficiency of the statistical inversion of codas. Correct characteristic lengths can be obtained which cannot be determined by another method. Le problème de la géophysique est la recherche d'informations concernant le sous-sol, dans des signaux sismiques enregistrés en surface ou dans des puits. Ces informations sont habituellement recherchées sous forme déterministe, c'est-à-dire sous la forme de la donnée en chaque point d'une valeur du paramètre étudié. Notre point de vue est différent puisque notre objectif est de déduire certaines propriétés statistiques du milieu, supposé hétérogène, à partir des sismogrammes enregistrés après propagation. Il apparaît alors deux moyens de remplir l'objectif fixé. Le premier est l'analyse spectrale des codas ; cette analyse permet de déterminer les tailles moyennes des hétérogénéités du sous-sol. La deuxième possibilité est l'étude de l'atténuation du front direct de l'onde, qui conduit aussi à la connaissance des longueurs caractéristiques du sous-sol ; contrairement à la première méthode, elle ne semble pas pouvoir être transposée efficacement à des cas réels. Dans la première partie, on teste numériquement la proportionnalité entre le facteur de rétrodiffraction, relié aux propriétés statistiques du milieu, et le spectre des codas. Les distributions de vitesse, à valeur
Bayesian multitask inverse reinforcement learning
Dimitrakakis, Christos
2011-01-01
We generalise the problem of inverse reinforcement learning to multiple tasks, from a set of demonstrations. Each demonstration may represent one expert trying to solve a different task. Alternatively, one may see each demonstration as given by a different expert trying to solve the same task. Our main technical contribution is to solve the problem by formalising it as statistical preference elicitation, via a number of structured priors, whose form captures our biases about the relatedness of different tasks or expert policies. We show that our methodology allows us not only to learn to efficiently from multiple experts but to also effectively differentiate between the goals of each. Possible applications include analysing the intrinsic motivations of subjects in behavioural experiments and imitation learning from multiple teachers.
Inverse Diffusion Theory of Photoacoustics
Bal, Guillaume
2009-01-01
This paper analyzes the reconstruction of diffusion and absorption parameters in an elliptic equation from knowledge of internal data. In the application of photo-acoustics, the internal data are the amount of thermal energy deposited by high frequency radiation propagating inside a domain of interest. These data are obtained by solving an inverse wave equation, which is well-studied in the literature. We show that knowledge of two internal data based on well-chosen boundary conditions uniquely determines two constitutive parameters in diffusion and Schroedinger equations. Stability of the reconstruction is guaranteed under additional geometric constraints of strict convexity. No geometric constraints are necessary when $2n$ internal data for well-chosen boundary conditions are available, where $n$ is spatial dimension. The set of well-chosen boundary conditions is characterized in terms of appropriate complex geometrical optics (CGO) solutions.
Inverse Transport Theory of Photoacoustics
Bal, Guillaume; Jugnon, Vincent
2009-01-01
We consider the reconstruction of optical parameters in a domain of interest from photoacoustic data. Photoacoustic tomography (PAT) radiates high frequency electromagnetic waves into the domain and measures acoustic signals emitted by the resulting thermal expansion. Acoustic signals are then used to construct the deposited thermal energy map. The latter depends on the constitutive optical parameters in a nontrivial manner. In this paper, we develop and use an inverse transport theory with internal measurements to extract information on the optical coefficients from knowledge of the deposited thermal energy map. We consider the multi-measurement setting in which many electromagnetic radiation patterns are used to probe the domain of interest. By developing an expansion of the measurement operator into singular components, we show that the spatial variations of the intrinsic attenuation and the scattering coefficients may be reconstructed. We also reconstruct coefficients describing anisotropic scattering of ...
Inverse Magnetic/Shear Catalysis
McInnes, Brett
2015-01-01
It is well known that very large magnetic fields are generated when the Quark-Gluon Plasma is formed during peripheral heavy-ion collisions. Lattice, holographic, and other studies strongly suggest that these fields may, for observationally relevant field values, induce ``inverse magnetic catalysis'', signalled by a lowering of the critical temperature for the chiral/deconfinement transition. The theoretical basis of this effect has recently attracted much attention; yet so far these investigations have not included another, equally dramatic consequence of the peripheral collision geometry: the QGP acquires a large angular momentum vector, parallel to the magnetic field. Here we use holographic techniques to argue that the angular momentum can also, independently, have an effect on transition temperatures, and we obtain a rough estimate of the relative effects of the presence of both a magnetic field and an angular momentum density. We find that the shearing angular momentum reinforces the effect of the magne...
Dynamic data integration and stochastic inversion of a confined aquifer
Wang, D.; Zhang, Y.; Irsa, J.; Huang, H.; Wang, L.
2013-12-01
Much work has been done in developing and applying inverse methods to aquifer modeling. The scope of this paper is to investigate the applicability of a new direct method for large inversion problems and to incorporate uncertainty measures in the inversion outcomes (Wang et al., 2013). The problem considered is a two-dimensional inverse model (50×50 grid) of steady-state flow for a heterogeneous ground truth model (500×500 grid) with two hydrofacies. From the ground truth model, decreasing number of wells (12, 6, 3) were sampled for facies types, based on which experimental indicator histograms and directional variograms were computed. These parameters and models were used by Sequential Indicator Simulation to generate 100 realizations of hydrofacies patterns in a 100×100 (geostatistical) grid, which were conditioned to the facies measurements at wells. These realizations were smoothed with Simulated Annealing, coarsened to the 50×50 inverse grid, before they were conditioned with the direct method to the dynamic data, i.e., observed heads and groundwater fluxes at the same sampled wells. A set of realizations of estimated hydraulic conductivities (Ks), flow fields, and boundary conditions were created, which centered on the 'true' solutions from solving the ground truth model. Both hydrofacies conductivities were computed with an estimation accuracy of ×10% (12 wells), ×20% (6 wells), ×35% (3 wells) of the true values. For boundary condition estimation, the accuracy was within × 15% (12 wells), 30% (6 wells), and 50% (3 wells) of the true values. The inversion system of equations was solved with LSQR (Paige et al, 1982), for which coordinate transform and matrix scaling preprocessor were used to improve the condition number (CN) of the coefficient matrix. However, when the inverse grid was refined to 100×100, Gaussian Noise Perturbation was used to limit the growth of the CN before the matrix solve. To scale the inverse problem up (i.e., without smoothing
Optimization and inverse problems in electromagnetism
Wiak, Sławomir
2003-01-01
From 12 to 14 September 2002, the Academy of Humanities and Economics (AHE) hosted the workshop "Optimization and Inverse Problems in Electromagnetism". After this bi-annual event, a large number of papers were assembled and combined in this book. During the workshop recent developments and applications in optimization and inverse methodologies for electromagnetic fields were discussed. The contributions selected for the present volume cover a wide spectrum of inverse and optimal electromagnetic methodologies, ranging from theoretical to practical applications. A number of new optimal and inverse methodologies were proposed. There are contributions related to dedicated software. Optimization and Inverse Problems in Electromagnetism consists of three thematic chapters, covering: -General papers (survey of specific aspects of optimization and inverse problems in electromagnetism), -Methodologies, -Industrial Applications. The book can be useful to students of electrical and electronics engineering, computer sci...
Koppes, John Patrick
Tin whiskers and hillocks grow spontaneously from the surfaces of polycrystalline Sn films at room temperature. Whiskers can grow long enough to cause short circuits in electronic devices. We hypothesized that the anisotropies of the crystal structure lead to locally high strain energies that are relieved by the growth of whiskers and hillocks. This research studies hillock formations on large grain Sn-alloy films relative to the crystallographic orientations of the adjacent grains. Large grain films were produced by solidifying 96.5wt% Sn - 3wt% Ag - 0.5wt% Cu solder alloy on a Cu substrate. These surface defects (hillocks) grew predominately at grain boundaries during thermal cycling. The formation of the surface defects between two grains created a pseudo-bi-crystal sample geometry, making it ideal for studying surface defects relative to the local crystallographic orientations and the grains' corresponding anisotropic properties. The crystallographic orientations of the grains were studied with Electron Backscatter Diffraction (EBSD) and Laue micro-diffraction at the Lawrence Berkeley National Laboratory Advanced Light Source. Local orientation studies of the surface defects and the surrounding grains indicated that the surface defects nucleated and grew with low dislocation densities. In addition, the linear surface defect densities along the grain boundaries were measured and observed to change as a function of orientation. The change in linear defect density with respect to orientation was due, in part, to the anisotropy of the coefficient of thermal expansion of β-Sn. In addition, it was important to account for elastic anisotropies. The elastic stresses, strains, and strain energy densities of the microstructures were determined with Object Oriented Finite element analysis. The simulations indicated that during thermal cycling the local stresses exceeded the yield strength. As a result, the highest linear defect densities did not occur at orientations
Directory of Open Access Journals (Sweden)
Fedorova Е.А.
2013-12-01
Full Text Available Background. The crystallographic method was used to study the extracts of organs and blood in forensic medicine is not developed yet. However, it is fairly easy to use and does not require additional special equipment, so there is quite promising. Objective. The aim of research are became basis of possibility and effectively to use by thezygraphy method for medico-legal definition of prescription of approach of death by tissue of a corpse during its putrefaction. Methods. Thezygraphy method is used a modification of crystallogramms during dynamics postmortem period for medico-legal definition of prescription of approach of death. Sectional material consisted of the corpses of people who died from violent and nonviolent death in the age range from 18 to 92 years. All the bodies after death were preserved in the same temperature conditions. The tissues from various internal organs: brain, heart, lungs, kidneys, liver, spleen and blood from 30 cadavers were the object of sectional study. There for 939 biological objects were investigated. Results. The article deals with generalization the crystallography (thezigraphy observation of crystallogramms from different tissues extract and blood depending on the different cause of violent and nonviolent death. The main purpose is to identify common crystallogramms features of the extracts of internal organs taken during putrefactive corpse transformation of people who died from various kinds of death. It has been proved that: 1.The typical сrystallogramms were formed from various tissue extracts: blood, brain, heart, lungs, liver, kidneys, spleen in first day after of approach of death, depending on the cause of deaths. 2. In the dynamics of postmortem period and putrefactive transformation of the corpses (first week the dynamic changes occur in crystallographic patterns obtained from extracts of the internal organs, and they can be used to establish the approach of death. Conclusion. The thezygraphy
Novel FIR Inversion with Only FIRS
Chalmers, G
2005-01-01
The inversion of an FIR data sampling is usually stated to be possible with the use of a potentially unstable IIR, and in particular circumstances. It is possible to accomplish the same inversion with the doubling of an FIR sampling and with only FIRs for the sampling and the inversion. This note presents the configuration, which appently is not in the literature, for perfect signal reconstruction.
DEFF Research Database (Denmark)
Katan, Lina Hauge; Baarts, Charlotte
and collected 24 portfolios in which students reflect auto-ethnographically on their educational practices. Analyzing this qualitative material, we explore how researchers and students respectively read and write to develop and advance their thinking in those learning processes that the two groups fundamentally...... share as the common aim of both research and education. Despite some similarities, we find that how the two groups engage in and benefit from reading and writing diverges significantly. Thus we have even more reason to believe that centering practice-based teaching on these aspects of research is a good...
Chromatid Painting for Chromosomal Inversion Detection Project
National Aeronautics and Space Administration — We propose the continued development of a novel approach to the detection of chromosomal inversions. Transmissible chromosome aberrations (translocations and...
Bayesian approach to inverse statistical mechanics.
Habeck, Michael
2014-05-01
Inverse statistical mechanics aims to determine particle interactions from ensemble properties. This article looks at this inverse problem from a Bayesian perspective and discusses several statistical estimators to solve it. In addition, a sequential Monte Carlo algorithm is proposed that draws the interaction parameters from their posterior probability distribution. The posterior probability involves an intractable partition function that is estimated along with the interactions. The method is illustrated for inverse problems of varying complexity, including the estimation of a temperature, the inverse Ising problem, maximum entropy fitting, and the reconstruction of molecular interaction potentials.
The structure of (L)*-inverse semigroups
Institute of Scientific and Technical Information of China (English)
REN Xueming; SHUM Karping
2006-01-01
The concepts of (L)*-inverse semigroups and left wreath products of semigroups are introduced. It is shown that the (L)*-inverse semigroup can be described as the left wreath product of a type A semigroup Γ and a left regular band B together with a mapping which maps the semigroup Γ into the endomorphism semigroup End(B). This result generalizes the structure theorem of Yamada for the left inverse semigroups in the class of regular semigroups.We shall also provide a constructed example for the (L)*-inverse semigroups by using the left wreath products.
Analysis of nonlinear channel friction inverse problem
Institute of Scientific and Technical Information of China (English)
CHENG Weiping; LIU Guohua
2007-01-01
Based on the Backus-Gilbert inverse theory, the singular value decomposition (SVD) for general inverse matrices and the optimization algorithm are used to solve the channel friction inverse problem. The resolution and covari- ance friction inverse model in matrix form is developed to examine the reliability of solutions. Theoretical analyses demonstrate that the convergence rate of the general Newton optimization algorithm is in the second-order. The Wiggins method is also incorporated into the algorithm. Using the method, noise can be suppressed effectively, and the results are close to accurate solutions with proper control parameters. Also, the numerical stability can be improved.
Inverse Kinematics of a Serial Robot
Directory of Open Access Journals (Sweden)
Amici Cinzia
2016-01-01
Full Text Available This work describes a technique to treat the inverse kinematics of a serial manipulator. The inverse kinematics is obtained through the numerical inversion of the Jacobian matrix, that represents the equation of motion of the manipulator. The inversion is affected by numerical errors and, in different conditions, due to the numerical nature of the solver, it does not converge to a reasonable solution. Thus a soft computing approach is adopted to mix different traditional methods to obtain an increment of algorithmic convergence.
Energy Technology Data Exchange (ETDEWEB)
Gaur, Vineet; Sethi, Dhruv K.; Salunke, Dinakar M., E-mail: dinakar@nii.res.in [National Institute of Immunology, Aruna Asaf Ali Marg, New Delhi 110 067 (India)
2008-01-01
The purification, identification, crystallization and preliminary crystallographic studies of an allergy-related protein, Pru du amandin, from P. dulcis nuts are reported. Food allergies appear to be one of the foremost causes of hypersensitivity reactions. Nut allergies account for most food allergies and are often permanent. The 360 kDa hexameric protein Pru du amandin, a known allergen, was purified from almonds (Prunus dulcis) by ammonium sulfate fractionation and ion-exchange chromatography. The protein was identified by a BLAST homology search against the nonredundant sequence database. Pru du amandin belongs to the 11S legumin family of seed storage proteins characterized by the presence of a cupin motif. Crystals were obtained by the hanging-drop vapour-diffusion method. The crystals belong to space group P4{sub 1} (or P4{sub 3}), with unit-cell parameters a = b = 150.7, c = 164.9 Å.
Radiation of high-energy electrons near crystallographic axes and planes of a diamond crystal
Energy Technology Data Exchange (ETDEWEB)
Avakyan, R.O.; Avakyan, E.O.; Avetisyan, A.E.
1986-05-01
The paper is devoted to the experimental study of high-energy electrons interaction with diamond crystals of different thicknesses at small incident angles with respect to crystallographic axes and planes. The effect of the so-called channeling phenomenon on the process of electron radiation in a crystal is studied. Results of the measurements of 4.5. GeV electrons radiation spectra at incident angles approximately O are given. For comparison, we have also presented the spectrum of the radiation on an amorphous target /sup 12/C of similar thickness. Results indicate that the low-energy part of spectra greatly surpass the amorphous spectrum with a pronounced peak structure, with peak widths being noticeably wider in the case of axial channeling than in the planar case. Spectra are measured by a No.I(Tl) total absorption detector. The experiment is performed on the Yerevan electron synchrotron beam with small angular divergence.
Energy Technology Data Exchange (ETDEWEB)
Krinsky, Jamin L.; Arnold, John; Bergman, Robert G.
2006-10-03
Monomeric thiosalicylaldiminate complexes of rhodium(I) and iridium(I) were prepared by ligand transfer from the homoleptic zinc(II) species. In the presence of strongly donating ligands, the iridium complexes undergo insertion of the metal into the imine carbon-hydrogen bond. Thiophenoxyketimines were prepared by non-templated reaction of o-mercaptoacetophenone with anilines, and were complexed with rhodium(I), iridium(I), nickel(II) and platinum(II). X-ray crystallographic studies showed that while the thiosalicylaldiminate complexes display planar ligand conformations, those of the thiophenoxyketiminates are strongly distorted. Results of a computational study were consistent with a steric-strain interpretation of the difference in preferred ligand geometries.
Processing and crystallographic structure of non-equilibrium Si-doped HfO{sub 2}
Energy Technology Data Exchange (ETDEWEB)
Hou, Dong; Fancher, Chris M.; Esteves, Giovanni; Jones, Jacob L., E-mail: jacobjones@ncsu.edu [Department of Materials Science and Engineering, North Carolina State University, Raleigh, North Carolina 27695 (United States); Zhao, Lili [School of Information Science and Technology, Northwest University, Xi' an 710127 (China)
2015-06-28
Si-doped HfO{sub 2} was confirmed to exist as a non-equilibrium state. The crystallographic structures of Si-doped HfO{sub 2} were studied using high-resolution synchrotron X-ray diffraction and the Rietveld refinement method. Incorporation of Si into HfO{sub 2} and diffusion of Si out of (Hf,Si)O{sub 2} were determined as a function of calcination temperature. Higher thermal energy input at elevated calcination temperatures resulted in the formation of HfSiO{sub 4}, which is the expected major secondary phase in Si-doped HfO{sub 2}. The effect of SiO{sub 2} particle size (nano- and micron-sized) on the formation of Si-doped HfO{sub 2} was also determined. Nano-crystalline SiO{sub 2} was found to incorporate into HfO{sub 2} more readily.
Baker, Jessy L; Jimison, Leslie H; Mannsfeld, Stefan; Volkman, Steven; Yin, Shong; Subramanian, Vivek; Salleo, Alberto; Alivisatos, A Paul; Toney, Michael F
2010-06-01
As thin films become increasingly popular (for solar cells, LEDs, microelectronics, batteries), quantitative morphological and crystallographic information is needed to predict and optimize the film's electrical, optical, and mechanical properties. This quantification can be obtained quickly and easily with X-ray diffraction using an area detector in two sample geometries. In this paper, we describe a methodology for constructing complete pole figures for thin films with fiber texture (isotropic in-plane orientation). We demonstrate this technique on semicrystalline polymer films, self-assembled nanoparticle semiconductor films, and randomly packed metallic nanoparticle films. This method can be immediately implemented to help understand the relationship between film processing and microstructure, enabling the development of better and less expensive electronic and optoelectronic devices.
Ge/SrTiO{sub 3}(001): Correlation between interface chemistry and crystallographic orientation
Energy Technology Data Exchange (ETDEWEB)
Gobaut, B.; Penuelas, J.; Grenet, G.; Ferrah, D.; Benamrouche, A.; Chettaoui, A.; Robach, Y.; Botella, C.; Saint-Girons, G. [Universite de Lyon, Institut des Nanotechnologies de Lyon, Ecole Centrale de Lyon, 36 avenue Guy de Collongue, 69134 Ecully (France); El Kazzi, M.; Silly, M. G.; Sirotti, F. [Synchrotron SOLEIL (TEMPO beamline), l' Orme des Merisiers, Saint-Aubin, 91192 Gif-sur-Yvette (France)
2012-11-01
In this work, the desorption of a submonolayer deposit of Ge on SrTiO{sub 3}(001) is studied by reflection high energy electron diffraction. The results are compared to those of a previous experiment done using soft x-ray photoelectron spectroscopy. Combining these techniques allows for correlating interface chemistry and crystal orientation, and for bringing clarifying elements concerning the competition between (111) and (001) crystal orientation typical for the semiconductor/perovskite epitaxial systems. Despite poor interface matching, (111)-oriented islands are stabilized at the expense of (001)-oriented islands due to the relatively low energy of their free facets. Such 'surface energy driven' crystallographic orientation of the deposit is enhanced by the low adhesion energy characteristic of the Ge/SrTiO{sub 3} system.
Dai, Gaole
2015-01-01
Two soluble and stable dianthraceno[a,e]pentalenes with two (DAP1) and six (DAP2) phenyl substituents were synthesized. Both compounds possess a small energy band gap and show amphoteric redox behaviour due to intramolecular donor-accepter interactions. X-ray crystallographic analysis revealed that DAP2 has a closely packed structure with multi-dimensional [C-H⋯π] interactions although there are no π-π interactions between the dianthraceno[a,e]pentalene cores. As a result, solution-processed field effect transistors based on DAP2 exhibited an average hole mobility of 0.65 cm2 V-1 s-1. Under similar conditions, DAP1 showed an average field effect hole mobility of 0.001 cm2 V-1 s-1. This journal is
Dyda, F; Furey, W; Swaminathan, S; Sax, M; Farrenkopf, B; Jordan, F
1990-10-15
Single crystals of the thiamin diphosphate (the vitamin B1 coenzyme)-dependent enzyme pyruvate decarboxylase (EC 4.1.1.1) from brewers' yeast have been grown using polyethylene glycol as a precipitating agent. Crystals of the homotetrameric version alpha 4 of the holoenzyme are triclinic, space group P1, with cell constants a = 81.0, b = 82.4, c = 116.6 A, alpha = 69.5 beta = 72.6, gamma = 62.4 degrees. The crystals are reasonably stable in a rotating anode x-ray beam and diffract to at least 2.5 A resolution. The Vm value of 2.55 A/dalton is consistent with a unit cell containing four subunits with mass of approximately 60 kDa each. Rotation function results with native data indicate strong non-crystallographic 222 symmetry relating the four identical subunits, thus density averaging methods are likely to play a role in the structure determination.
Crystallographic analysis of CVD films using x-ray polychromatic radiation
Energy Technology Data Exchange (ETDEWEB)
Lavelle, B. [CNRS, Toulouse (France). Centre d`Elaboration de Materiaux et d`Etudes Structurales; Brissonneau, L.; Baggot, E.; Vahlas, C. [INPT-CNRS, Toulouse (France). Lab. Materiaux et Interfaces
1998-12-31
The Energy Dispersive X-ray Diffractometry (EDXD) technique was tested for in-situ crystallographic characterization of nickel films processed by chemical vapor deposition (CVD). The diffracted beam at low Bragg angle was analyzed in energy by a solid state detector. A nickel reference sample was used to face the problems of EDXD background signal and uncertainty of sample location. The relative accuracy on lattice parameters measurements is 1.5.10{sup {minus}3}, to be compared to 0.5.10{sup {minus}3} for classical (monochromatic) X-ray diffraction. Texture measurements yields results in agreement with those obtained form recent texture goniometer. Finally, an estimation of the thickness was obtained from the intensity of nickel fluorescence peak. In view of the obtained results, EDXD appears to be a promising technique for in-situ studies. Although less powerful compared to the synchrotron facility, it is more flexible and can be applied at lower cost.
Crystallographic and magnetic structures of Pr6Fe13Ge studied by powder neutron diffraction
Institute of Scientific and Technical Information of China (English)
Wang Fang-Wei; Zhang Pan-Lin; Shen Bao-Gen; Yan Qi-Wei
2004-01-01
Crystallographic and magnetic structures of Pr6Fel3Ge have been investigated by high-resolution powder neutron diffraction in the temperature range of 10-300 K. The magnetic structure consists of ferromagnetic Pr6Fe13 slabs that alternate antiferromagnetically, along c, with the next Pr6Fe13 slab separated by a non-magnetic Ge layer. The magnetic moments lie within the ab-planes. The propagation vector of this structure is k=(001) with respect to the conventional reciprocal lattice of the Ⅰ-centred structure. However, the temperature-dependence of neutron-scattering intensity of the (110) Bragg peak, very similar to the temperature-dependent magnetization measured by SQUID magnetometer,indicates that a small c-axis ferromagnetic component should be added to the above antiferromagnetic model.
Directory of Open Access Journals (Sweden)
Kristian E. H. Frandsen
2016-11-01
Full Text Available Lytic polysaccharide monooxygenases (LPMOs are a new class of microbial copper enzymes involved in the degradation of recalcitrant polysaccharides. They have only been discovered and characterized in the last 5–10 years and have stimulated strong interest both in biotechnology and in bioinorganic chemistry. In biotechnology, the hope is that these enzymes will finally help to make enzymatic biomass conversion, especially of lignocellulosic plant waste, economically attractive. Here, the role of LPMOs is likely to be in attacking bonds that are not accessible to other enzymes. LPMOs have attracted enormous interest since their discovery. The emphasis in this review is on the past and present contribution of crystallographic studies as a guide to functional understanding, with a final look towards the future.
Energy Technology Data Exchange (ETDEWEB)
Sugiyama, Shigeru [Maruwa Foods Co. Ltd, Tsutsui-cho 170-1, Yamatokoriyama, Nara 639-1123 (Japan); Tokuoka, Keiji [Department of Applied Chemistry, Graduate School of Engineering, Osaka University, 2-1 Yamada-Oka, Suita, Osaka 565-0871 (Japan); Uchiyama, Nahoko [Department of Molecular Behavioral Biology, Osaka Bioscience Institute, Osaka 565-0874 (Japan); Okamoto, Naoki; Okano, Yousuke; Matsumura, Hiroyoshi [Department of Applied Chemistry, Graduate School of Engineering, Osaka University, 2-1 Yamada-Oka, Suita, Osaka 565-0871 (Japan); Inaka, Koji [Maruwa Foods Co. Ltd, Tsutsui-cho 170-1, Yamatokoriyama, Nara 639-1123 (Japan); Urade, Yoshihiro [Department of Molecular Behavioral Biology, Osaka Bioscience Institute, Osaka 565-0874 (Japan); Inoue, Tsuyoshi, E-mail: inouet@chem.eng.osaka-u.ac.jp [Department of Applied Chemistry, Graduate School of Engineering, Osaka University, 2-1 Yamada-Oka, Suita, Osaka 565-0871 (Japan); Maruwa Foods Co. Ltd, Tsutsui-cho 170-1, Yamatokoriyama, Nara 639-1123 (Japan)
2007-10-01
Old yellow enzyme from Trypanosoma cruzi, has been crystallized using the hanging-drop vapour-diffusion method. Old yellow enzyme (OYE) is an NADPH oxidoreductase that contains a flavin mononucleotide as a prosthetic group. The OYE from Trypanosoma cruzi, which produces prostaglandin F{sub 2α}, a potent mediator of various physiological and pathological processes, from prostaglandin H2. The protein was recombinantly expressed and purified from Escherichia coli and was crystallized using the hanging-drop vapour-diffusion method. The crystal belongs to the monoclinic space group P2{sub 1}, with unit-cell parameters a = 56.3, b = 78.8, c = 78.8 Å, β = 93.4° and two molecules per asymmetric unit. The crystals were suitable for X-ray crystallographic studies and diffracted to 1.70 Å resolution. A Patterson search method is in progress using the structure of OYE from Pseudomonas putida as a starting model.
A note on the concept of acoustic center
DEFF Research Database (Denmark)
Jacobsen, Finn; Barrera Figueroa, Salvador; Rasmussen, Knud
2004-01-01
The acoustic center of a reciprocal transducer is defined as the point from which spherical waves seem to be diverging when the transducer is acting as a source. This paper examines various ways of determining the acoustic center of a source, including methods based on deviations from the inverse...
Transfer of olivine crystallographic orientation through a cycle of serpentinisation and dehydration
Dunkel, Kristina G.; Austrheim, Håkon; Ildefonse, Benoit; Jamtveit, Bjørn
2017-08-01
Our ability to decipher the mechanisms behind metamorphic transformation processes depends in a major way on the extent to which crystallographic and microstructural information is transferred from one stage to another. Within the Leka Ophiolite Complex in the Central Norwegian Caledonides, prograde olivine veins that formed by dehydration of serpentinite veins in dunites exhibit a characteristic distribution of microstructures: The outer part of the veins comprises coarse-grained olivine that forms an unusual, brick-like microstructure. The inner part of the veins, surrounding a central fault, is composed of fine-grained olivine. Where the fault movement included a dilational component, optically clear, equant olivine occurs in the centre. Electron backscatter diffraction mapping reveals that the vein olivine has inherited its crystallographic preferred orientation (CPO) from the olivine in the porphyroclastic host rock; however, misorientation is weaker and associated to different rotation axes. We propose that prograde olivine grew epitaxially on relics of mantle olivine and thereby acquired its CPO. Growth towards pre-existing microfractures along which serpentinisation had occurred led to straight grain boundaries and a brick-like microstructure in the veins. When dehydration embrittlement induced slip, a strong strain localisation on discrete fault planes prevented distortion of the CPO due to cataclastic deformation; grain size reduction did not significantly modify the olivine CPO. This illustrates how a CPO can be preserved though an entire metamorphic cycle, including hydration, dehydration, and deformation processes, and that the CPO and the microstructures (e.g. grain shape) of one phase do not necessarily record the same event.
Crystallization and preliminary crystallographic analysis of l-asparaginase from Erwinia carotovora
Energy Technology Data Exchange (ETDEWEB)
Wikman, Linnea E. K. [Turku Centre for Biotechnology, University of Turku and Åbo Akademi University, Turku 20521 (Finland); Krasotkina, Julya; Kuchumova, Anastasia; Sokolov, Nikolay N. [Institute for Biomedical Chemistry, Russian Academy of Medical Sciences, 559-B, 10 Pogodinskay St, Moscow 119121 (Russian Federation); Papageorgiou, Anastassios C., E-mail: tassos.papageorgiou@btk.fi [Turku Centre for Biotechnology, University of Turku and Åbo Akademi University, Turku 20521 (Finland)
2005-04-01
Er. carotovoral-asparaginase, a potential antileukaemic agent, has been crystallized. Crystals diffract to 2.6 Å using a rotating-anode source and belong to space group P2{sub 1}, with unit-cell parameters a = 78.0, b = 112.3, c = 78.7 Å, β = 101.9° and a homotetramer in the crystallographic asymmetric unit. Bacterial l-asparaginases have been used as therapeutic agents in the treatment of acute childhood lymphoblastic leukaemia for over 30 y. However, their use is limited owing to the glutaminase activity of the administered enzymes, which results in serious side effects. In contrast, l-asparaginase from Erwinia carotovora exhibits low glutaminase activity at physiological concentrations of l-asparagine and l-glutamine in the blood. Recombinant Er. carotovoral-asparaginase was crystallized in the presence of l-glutamate by the hanging-drop vapour-diffusion method using 10 mg ml{sup −1} purified enzyme, 16–18%(w/v) PEG 3350 and 0.2 M NaF. X-ray diffraction data were collected to 2.6 Å at 293 K using an in-house rotating-anode generator. The crystals belong to the monoclinic P2{sub 1} space group, with unit-cell parameters a = 78.0, b = 112.3, c = 78.7 Å, β = 101.9° and a homotetramer in the crystallographic asymmetric unit. A molecular-replacement solution has been found and refinement is currently in progress. The crystal structure may provide leads towards protein-engineering efforts aimed at safer asparaginase administration in leukaemia treatment.
The structure of *-inverse semigroups
Institute of Scientific and Technical Information of China (English)
REN; Xueming
2006-01-01
[1]Hall T E.Orthodox semigroups.Pacific J Math,1971,39:677-686[2]Howie J M.An Introduction to Semigroup Theory.Now York:Academic Press,1976[3]Fountain J B.Abundant semigroups.Proc Lond Math Soc,1982,44 (3):103-129[4]El-Qallali A,Fountain J B.Idempotent-connected abundant semigroups.Proc Roy Soc Edinburgh,1981,Sec.A:79-90[5]El-Qallali A,Fountain J B.Quasi-adequate semigroups.Proc Roy Soc Edinburgh,1981,Sec.A:91-99[6]Fountain J B.Adequate semigroups.Proc Edinburgh Math Soc,1979,22:113-125[7]Guo X J.Abundant C-lpp proper semigroups.Southeast Asian Bull Math,2000,24 (1):41-50[8]Guo X J,Shum K P,Guo Y Q.Perfect rpp semigroups.Communications in Algebra,2001,29(6):2447-2459[9]Ren X M,Shum K P.Structure theorems for right pp-semigroups with left central idempotents.Discussions Math General Algebra and Applications,2000,20:63-75[10]Ren X M,Shum K P.The structure of superabundant semigroups.Sci China Ser A-Math,2004,47(5):756-771[11]Shum K P,Ren X M.Abundant semigroups with left central idempotents.Pure Math Appl,1999,10(1):109-113[12]Armstrong S.The structure of type A semigroups.Semigroup Forum,1984,29:319-336[13]Lawson M V.The structure of type A semigroups.Quart J Math Oxford,1986,37(2):279-298[14]Bailes G L.Right inverse semigroups.J Algebra,1973,26:492-507[15]Venkatesan P S.Right (left) inverse semigroups.J Algebra,1974,31:209-217[16]Yamada M.Orthodox semigroups whose idempotents satisfy a certain identity.Semigroup Forum,1973,6:113-128[17]Preston G B.Semiproducts of semigroups.Proc Roy Soc Edinburgh,1986,102A:91-102[18]Preston G B:Products of semigroups.In:Shum K P,Yuen P C,eds.Proc.of the conference"Ordered structures and algebra of computer languages",1991 (Hong Kong).Singapore:World Scientific Inc,1993.161-169[19]Lawson M V.The natural partial order on an abundant semigroup.Proc Edinburgh Math Soc,1987,30:169-186[20]El-Qallali A.(L)*-unipotent semigroups.J Pure and Applied Algebra,1989,62:19-23
Weafer, F M; Guo, Y; Bruzzi, M S
2016-01-01
NiTi׳s superelasticity is exploited in a number of biomedical devices, in particular self-expanding endovascular stents. These stents are often laser-cut from textured micro-tubing; texture is the distribution of crystallographic grain orientations in a polycrystalline material which has been experimentally shown to have a marked influence on mechanical properties. This study offers a computational examination into the effect of texture on the stress-induced martensite transformation (SIMT) in a micro-dogbone NiTi specimen subject to tensile loading. Finite Element Analysis (FEA) is employed to simulate the transformational behaviour of the specimen on a micro-scale level. To represent a realistic grain structure in the FEA model, grains present in a 200µm×290µm test site located at the centre edge of the specimen were identified using Scanning Electron Microscopy (SEM). Grains are assumed to have homogenous behaviour with properties varying according to their crystallographic orientation to the loading direction. Required material properties were extracted from uniaxial stress-strain curves of single crystals for each crystallographic orientation for input into the in-built UMAT/Nitinol. The orientation of each grain in the test site was identified using Electron Back-Scatter Diffraction (EBSD) techniques. In this way, a quantitative explanation is offered to the effect of crystallographic texture on SIMT. Finally, the evolution of grains in the specimen, during the transformation process, was experimentally investigated by means of an in-situ SEM tensile test.
Center for Electron Microscopy, CEN-DTU; The building
DEFF Research Database (Denmark)
Horsewell, Andy
Center for electron nanoscopy, CEN●DTU; The building Andy Horsewell Technical University of Denmark, DTU Materials Technology, Building 204, 2800 Lyngby ABSTRACT CEN●DTU, having been given[1] the opportunity to create a world-class facility with a unique suite of electron microscopes, is in full...... with an environmental cell, to provide in-situ observations of gas-solid interactions at high temperatures. 2 dual beam FIB-FEGSEMs, both with EDS and one with EBSD will allow 3D image, composition and crystallographic reconstruction at sub-nanometer resolution. Additional electron microscopes, making 7 in all...
Duarte Lisboa, Filipe Augusto; Lagoeiro, Leonardo; Martins Graça, Leonardo; Ávila, Carlos Fernando; Ferreira Barbosa, Paola
2016-04-01
The Quadrilátero Ferrífero (QF) which is located in Brazil represents a mineral province of great importance for hosting Banded Iron Formation deposits (BIFs). The Alegria mine which belongs to Vale Company is located in the east part of Quadrilátero Ferrífero and it explores iron ore from a region of great structural complexity. A deformed BIF sample that presents a micro-fold on quartz and hematite bands was analyzed through Electron Backscatter Diffraction technique (EBSD) in order to relate the crystallographic orientations with the microstructures along the micro-fold envelop. For the sample orientation the Z-axis is taken parallel to the fold limb, Y-axis is perpendicular to the fold hinge and X-axis perpendicular to the YZ plane. In the limbs hematite grains are mostly stretched whereas at the hinge grains tend to be somewhat equant. On the other hand, quartz grain shapes are invariable along the fold, with a few exceptions in the hinge where grains are slightly elongated. Grains of hematite present a strong c-axis ({0001}) preferred orientation forming a subtle girdle somewhat parallel to the XY plane of the strain ellipsoid determined macroscopically (XY being the foliation plane), and a strong () crystallographic fabric approximately parallel to the Z-axis. Similarly, the poles to the prismatic planes ({m} or {10bar10}) also have a stronger crystallographic fabric parallel to the Z axis. It seems that there are two crossing planes for the orientation of and {m} with the two maxima at the intersection of the two planes. Typical hematite crystallographic fabrics are somewhat distinct, since {c} axis commonly forms a very strong fiber texture parallel to the pole of the foliation. Most studies regard such crystallographic texture as evidence for high activity of {c} slip. The {c} girdles observed here are common for mica grains under rigid body rotation in constriction strain, which mechanism is commonly observed in the hematite grains of the sample. The
Research on Inversion Models for Forest Height Estimation Using Polarimetric SAR Interferometry
Zhang, L.; Duan, B.; Zou, B.
2017-09-01
The forest height is an important forest resource information parameter and usually used in biomass estimation. Forest height extraction with PolInSAR is a hot research field of imaging SAR remote sensing. SAR interferometry is a well-established SAR technique to estimate the vertical location of the effective scattering center in each resolution cell through the phase difference in images acquired from spatially separated antennas. The manipulation of PolInSAR has applications ranging from climate monitoring to disaster detection especially when used in forest area, is of particular interest because it is quite sensitive to the location and vertical distribution of vegetation structure components. However, some of the existing methods can't estimate forest height accurately. Here we introduce several available inversion models and compare the precision of some classical inversion approaches using simulated data. By comparing the advantages and disadvantages of these inversion methods, researchers can find better solutions conveniently based on these inversion methods.
An ICPSO-RBFNN nonlinear inversion for electrical resistivity imaging
Institute of Scientific and Technical Information of China (English)
江沸菠; 戴前伟; 董莉
2016-01-01
To improve the global search ability and imaging quality of electrical resistivity imaging(ERI) inversion, a two-stage learning ICPSO algorithm of radial basis function neural network (RBFNN) based on information criterion (IC) and particle swarm optimization (PSO) is presented. In the proposed method, IC is applied to obtain the hidden layer structure by calculating the optimal IC value automatically and PSO algorithm is used to optimize the centers and widths of the radial basis functions in the hidden layer. Meanwhile, impacts of different information criteria to the inversion results are compared, and an implementation of the proposed ICPSO algorithm is given. The optimized neural network has one hidden layer with 261 nodes selected by AKAIKE’s information criterion (AIC) and it is trained on 32 data sets and tested on another 8 synthetic data sets. Two complex synthetic examples are used to verify the feasibility and effectiveness of the proposed method with two learning stages. The results show that the proposed method has better performance and higher imaging quality than three-layer and four-layer back propagation neural networks (BPNNs) and traditional least square(LS) inversion.
Inverse magnetic/shear catalysis
Energy Technology Data Exchange (ETDEWEB)
McInnes, Brett, E-mail: matmcinn@nus.edu.sg
2016-05-15
It is well known that very large magnetic fields are generated when the Quark–Gluon Plasma is formed during peripheral heavy-ion collisions. Lattice, holographic, and other studies strongly suggest that these fields may, for observationally relevant field values, induce “inverse magnetic catalysis”, signalled by a lowering of the critical temperature for the chiral/deconfinement transition. The theoretical basis of this effect has recently attracted much attention; yet so far these investigations have not included another, equally dramatic consequence of the peripheral collision geometry: the QGP acquires a large angular momentum vector, parallel to the magnetic field. Here we use holographic techniques to argue that the angular momentum can also, independently, have an effect on transition temperatures, and we obtain a rough estimate of the relative effects of the presence of both a magnetic field and an angular momentum density. We find that the shearing angular momentum reinforces the effect of the magnetic field at low values of the baryonic chemical potential, but that it can actually decrease that effect at high chemical potentials.
Inversion based on computational simulations
Energy Technology Data Exchange (ETDEWEB)
Hanson, K.M.; Cunningham, G.S.; Saquib, S.S.
1998-09-01
A standard approach to solving inversion problems that involve many parameters uses gradient-based optimization to find the parameters that best match the data. The authors discuss enabling techniques that facilitate application of this approach to large-scale computational simulations, which are the only way to investigate many complex physical phenomena. Such simulations may not seem to lend themselves to calculation of the gradient with respect to numerous parameters. However, adjoint differentiation allows one to efficiently compute the gradient of an objective function with respect to all the variables of a simulation. When combined with advanced gradient-based optimization algorithms, adjoint differentiation permits one to solve very large problems of optimization or parameter estimation. These techniques will be illustrated through the simulation of the time-dependent diffusion of infrared light through tissue, which has been used to perform optical tomography. The techniques discussed have a wide range of applicability to modeling including the optimization of models to achieve a desired design goal.
Inverse magnetic/shear catalysis
Directory of Open Access Journals (Sweden)
Brett McInnes
2016-05-01
Full Text Available It is well known that very large magnetic fields are generated when the Quark–Gluon Plasma is formed during peripheral heavy-ion collisions. Lattice, holographic, and other studies strongly suggest that these fields may, for observationally relevant field values, induce “inverse magnetic catalysis”, signalled by a lowering of the critical temperature for the chiral/deconfinement transition. The theoretical basis of this effect has recently attracted much attention; yet so far these investigations have not included another, equally dramatic consequence of the peripheral collision geometry: the QGP acquires a large angular momentum vector, parallel to the magnetic field. Here we use holographic techniques to argue that the angular momentum can also, independently, have an effect on transition temperatures, and we obtain a rough estimate of the relative effects of the presence of both a magnetic field and an angular momentum density. We find that the shearing angular momentum reinforces the effect of the magnetic field at low values of the baryonic chemical potential, but that it can actually decrease that effect at high chemical potentials.
MODEL SELECTION FOR SPECTROPOLARIMETRIC INVERSIONS
Energy Technology Data Exchange (ETDEWEB)
Asensio Ramos, A.; Manso Sainz, R.; Martinez Gonzalez, M. J.; Socas-Navarro, H. [Instituto de Astrofisica de Canarias, E-38205, La Laguna, Tenerife (Spain); Viticchie, B. [ESA/ESTEC RSSD, Keplerlaan 1, 2200 AG Noordwijk (Netherlands); Orozco Suarez, D., E-mail: aasensio@iac.es [National Astronomical Observatory of Japan, Mitaka, Tokyo 181-8588 (Japan)
2012-04-01
Inferring magnetic and thermodynamic information from spectropolarimetric observations relies on the assumption of a parameterized model atmosphere whose parameters are tuned by comparison with observations. Often, the choice of the underlying atmospheric model is based on subjective reasons. In other cases, complex models are chosen based on objective reasons (for instance, the necessity to explain asymmetries in the Stokes profiles) but it is not clear what degree of complexity is needed. The lack of an objective way of comparing models has, sometimes, led to opposing views of the solar magnetism because the inferred physical scenarios are essentially different. We present the first quantitative model comparison based on the computation of the Bayesian evidence ratios for spectropolarimetric observations. Our results show that there is not a single model appropriate for all profiles simultaneously. Data with moderate signal-to-noise ratios (S/Ns) favor models without gradients along the line of sight. If the observations show clear circular and linear polarization signals above the noise level, models with gradients along the line are preferred. As a general rule, observations with large S/Ns favor more complex models. We demonstrate that the evidence ratios correlate well with simple proxies. Therefore, we propose to calculate these proxies when carrying out standard least-squares inversions to allow for model comparison in the future.
Inverse problems and uncertainty quantification
Litvinenko, Alexander
2013-12-18
In a Bayesian setting, inverse problems and uncertainty quantification (UQ)— the propagation of uncertainty through a computational (forward) model—are strongly connected. In the form of conditional expectation the Bayesian update becomes computationally attractive. This is especially the case as together with a functional or spectral approach for the forward UQ there is no need for time- consuming and slowly convergent Monte Carlo sampling. The developed sampling- free non-linear Bayesian update is derived from the variational problem associated with conditional expectation. This formulation in general calls for further discretisa- tion to make the computation possible, and we choose a polynomial approximation. After giving details on the actual computation in the framework of functional or spectral approximations, we demonstrate the workings of the algorithm on a number of examples of increasing complexity. At last, we compare the linear and quadratic Bayesian update on the small but taxing example of the chaotic Lorenz 84 model, where we experiment with the influence of different observation or measurement operators on the update.
Inverse Problems and Uncertainty Quantification
Litvinenko, Alexander
2014-01-06
In a Bayesian setting, inverse problems and uncertainty quantification (UQ) - the propagation of uncertainty through a computational (forward) modelare strongly connected. In the form of conditional expectation the Bayesian update becomes computationally attractive. This is especially the case as together with a functional or spectral approach for the forward UQ there is no need for time- consuming and slowly convergent Monte Carlo sampling. The developed sampling- free non-linear Bayesian update is derived from the variational problem associated with conditional expectation. This formulation in general calls for further discretisa- tion to make the computation possible, and we choose a polynomial approximation. After giving details on the actual computation in the framework of functional or spectral approximations, we demonstrate the workings of the algorithm on a number of examples of increasing complexity. At last, we compare the linear and quadratic Bayesian update on the small but taxing example of the chaotic Lorenz 84 model, where we experiment with the influence of different observation or measurement operators on the update.
Inverse problem in Parker's dynamo
Reshetnyak, M Yu
2015-01-01
The inverse solution of the 1D Parker dynamo equations is considered. The method is based on minimization of the cost-function, which characterize deviation of the model solution properties from the desired ones. The output is the latitude distribution of the magnetic field generation sources: the $\\alpha$- and $\\omega$-effects. Minimization is made using the Monte-Carlo method. The details of the method, as well as some applications, which can be interesting for the broad dynamo community, are considered: conditions when the invisible for the observer at the surface of the planet toroidal part of the magnetic field is much larger than the poloidal counterpart. It is shown that at some particular distributions of $\\alpha$ and $\\omega$ the well-known thesis that sign of the dynamo-number defines equatorial symmetry of the magnetic field to the equator plane, is violated. It is also demonstrated in what circumstances magnetic field in the both hemispheres have different properties, and simple physical explanati...
Inversion and approximation of Laplace transforms
Lear, W. M.
1980-01-01
A method of inverting Laplace transforms by using a set of orthonormal functions is reported. As a byproduct of the inversion, approximation of complicated Laplace transforms by a transform with a series of simple poles along the left half plane real axis is shown. The inversion and approximation process is simple enough to be put on a programmable hand calculator.
Integrative inversion of land surface component temperature
Institute of Scientific and Technical Information of China (English)
FAN Wenjie; XU Xiru
2005-01-01
In this paper, the row winter wheat was selected as the example to study the component temperature inversion method of land surface target in detail. The result showed that the structural pattern of row crop can affect the inversion precision of component temperature evidently. Choosing appropriate structural pattern of row crop can improve the inversion precision significantly. The iterative method combining inverse matrix was a stable method that was fit for inversing component temperature of land surface target. The result of simulation and field experiment showed that the integrative method could remarkably improve the inversion accuracy of the lighted soil surface temperature and the top layer canopy temperature, and enhance inversion stability of components temperature. Just two parameters were sufficient for accurate atmospheric correction of multi-angle and multi-spectral thermal infrared data: atmospheric transmittance and the atmospheric upwelling radiance. If the atmospheric parameters and component temperature can be inversed synchronously, the really and truly accurate atmospheric correction can be achieved. The validation using ATSRII data showed that the method was useful.
Non-Linear Logging Parameters Inversion
Institute of Scientific and Technical Information of China (English)
无
2005-01-01
The non-linear logging parameters inversion is based on the field theory, information optimization and predication theory. It uses seismic charaoters,geological model and logging data as a restriction to inverse 2D, 3D logging parameters data volume. Using this method,
Third Harmonic Imaging using a Pulse Inversion
DEFF Research Database (Denmark)
Rasmussen, Joachim; Du, Yigang; Jensen, Jørgen Arendt
2011-01-01
The pulse inversion (PI) technique can be utilized to separate and enhance harmonic components of a waveform for tissue harmonic imaging. While most ultrasound systems can perform pulse inversion, only few image the 3rd harmonic component. PI pulse subtraction can isolate and enhance the 3rd...
Inversion in Mathematical Thinking and Learning
Greer, Brian
2012-01-01
Inversion is a fundamental relational building block both within mathematics as the study of structures and within people's physical and social experience, linked to many other key elements such as equilibrium, invariance, reversal, compensation, symmetry, and balance. Within purely formal arithmetic, the inverse relationships between addition and…
Normal Orthodox Semigroups with Inverse Transversals
Institute of Scientific and Technical Information of China (English)
ZHUFeng-lin
2003-01-01
A normal orthodox semigroup is an orthodox semigroup whose idempotent elements form a normal band.We deal with congruces on a normal orthodox semigroup with an iverse transversal .A structure theorem for such semigroup is obtained.Munn(1966)gave a fundamental inverse semigroup Following Munn's idea ,we give a fundamental normal orthodox semigroup with an inverse transversal.
Treatment of inverse psoriasis with efalizumab.
George, Dornechia; Rosen, Ted
2009-01-01
Various topical and systemic treatments have shown efficacy in plaque and palmoplantar psoriasis; however, studies regarding efficacy in inverse psoriasis are few. The authors present a case of a patient with severe inverse psoriasis who was successfully treated with efalizumab, resulting in complete and sustained remission during prolonged maintenance therapy.
Approximation of the Inverse -Frame Operator
Indian Academy of Sciences (India)
M R Abdollahpour; A Najati
2011-05-01
In this paper, we introduce the concept of (strong) projection method for -frames which works for all conditional -Riesz frames. We also derive a method for approximation of the inverse -frame operator which is efficient for all -frames. We show how the inverse of -frame operator can be approximated as close as we like using finite-dimensional linear algebra.
An inversion algorithm for general tridiagonal matrix
Institute of Scientific and Technical Information of China (English)
Rui-sheng RAN; Ting-zhu HUANG; Xing-ping LIU; Tong-xiang GU
2009-01-01
An algorithm for the inverse of a general tridiagonal matrix is presented. For a tridiagonal matrix having the Doolittle factorization, an inversion algorithm is established.The algorithm is then generalized to deal with a general tridiagonal matrix without any restriction. Comparison with other methods is provided, indicating low computational complexity of the proposed algorithm, and its applicability to general tridiagonal matrices.
Resolution analysis in full waveform inversion
Fichtner, A.; Trampert, J.
2011-01-01
We propose a new method for the quantitative resolution analysis in full seismic waveform inversion that overcomes the limitations of classical synthetic inversions while being computationally more efficient and applicable to any misfit measure. The method rests on (1) the local quadratic approximat
Metaheuristic optimization of acoustic inverse problems.
van Leijen, A.V.; Rothkrantz, L.; Groen, F.
2011-01-01
Swift solving of geoacoustic inverse problems strongly depends on the application of a global optimization scheme. Given a particular inverse problem, this work aims to answer the questions how to select an appropriate metaheuristic search strategy, and how to configure it for optimal performance.
A Construction of Weakly Inverse Semigroups
Institute of Scientific and Technical Information of China (English)
Bing Jun YU; Yan LI
2009-01-01
Let S° be an inverse semigroup with semilattice biordered set E° of idempotents and E a weakly inverse biordered set with a subsemilattice Ep = { e ∈ E |(V) f ∈ E, S(f , e)(C) w(e) } isomorphic to E° by θ:Ep→E°. In this paper, it is proved that if(V)f, g∈E, f ←→ ,g(→) f°θ (ζ)s° g°θand there exists a mapping φ from Ep into the symmetric weakly inverse semigroup (ζξ)(E ∪S°) satisfying six appropriate conditions, then a weakly inverse semigroup ∑ can be constructed in (ζξ)(S°), called the weakly inverse hull of a weakly inverse system (S°, E, θ, φ) with I(∑) ≌ S°, E(∑) (≌) E. Conversely,every weakly inverse semigroup can be constructed in this way. Furthermore, a sufficient and necessary condition for two weakly inverse hulls to be isomorphic is also given.
Metaheuristic optimization of acoustic inverse problems.
van Leijen, A.V.; Rothkrantz, L.; Groen, F.
2011-01-01
Swift solving of geoacoustic inverse problems strongly depends on the application of a global optimization scheme. Given a particular inverse problem, this work aims to answer the questions how to select an appropriate metaheuristic search strategy, and how to configure it for optimal performance. F
Inverse scattering: applications to nuclear physics
Mackintosh, Raymond S
2012-01-01
In what follows we first set the context for inverse scattering in nuclear physics with a brief account of inverse problems in general. We then turn to inverse scattering which involves the S-matrix, which connects the interaction potential between two scattering particles with the measured scattering cross section. The term `inverse' is a reference to the fact that instead of determining the scattering S-matrix from the interaction potential between the scattering particles, we do the inverse. That is to say, we calculate the interaction potential from the S-matrix. This review explains how this can now be done reliably, but the emphasis will be upon reasons why one should wish to do this, with an account of some of the ways this can lead to understanding concerning nuclear interactions.
Forward modeling. Route to electromagnetic inversion
Energy Technology Data Exchange (ETDEWEB)
Groom, R.; Walker, P. [PetRos EiKon Incorporated, Ontario (Canada)
1996-05-01
Inversion of electromagnetic data is a topical subject in the literature, and much time has been devoted to understanding the convergence properties of various inverse methods. The relative lack of success of electromagnetic inversion techniques is partly attributable to the difficulties in the kernel forward modeling software. These difficulties come in two broad classes: (1) Completeness and robustness, and (2) convergence, execution time and model simplicity. If such problems exist in the forward modeling kernel, it was demonstrated that inversion can fail to generate reasonable results. It was suggested that classical inversion techniques, which are based on minimizing a norm of the error between data and the simulated data, will only be successful when these difficulties in forward modeling kernels are properly dealt with. 4 refs., 5 figs.
Recurrent Neural Network for Computing Outer Inverse.
Živković, Ivan S; Stanimirović, Predrag S; Wei, Yimin
2016-05-01
Two linear recurrent neural networks for generating outer inverses with prescribed range and null space are defined. Each of the proposed recurrent neural networks is based on the matrix-valued differential equation, a generalization of dynamic equations proposed earlier for the nonsingular matrix inversion, the Moore-Penrose inversion, as well as the Drazin inversion, under the condition of zero initial state. The application of the first approach is conditioned by the properties of the spectrum of a certain matrix; the second approach eliminates this drawback, though at the cost of increasing the number of matrix operations. The cases corresponding to the most common generalized inverses are defined. The conditions that ensure stability of the proposed neural network are presented. Illustrative examples present the results of numerical simulations.
Fast wavelet based sparse approximate inverse preconditioner
Energy Technology Data Exchange (ETDEWEB)
Wan, W.L. [Univ. of California, Los Angeles, CA (United States)
1996-12-31
Incomplete LU factorization is a robust preconditioner for both general and PDE problems but unfortunately not easy to parallelize. Recent study of Huckle and Grote and Chow and Saad showed that sparse approximate inverse could be a potential alternative while readily parallelizable. However, for special class of matrix A that comes from elliptic PDE problems, their preconditioners are not optimal in the sense that independent of mesh size. A reason may be that no good sparse approximate inverse exists for the dense inverse matrix. Our observation is that for this kind of matrices, its inverse entries typically have piecewise smooth changes. We can take advantage of this fact and use wavelet compression techniques to construct a better sparse approximate inverse preconditioner. We shall show numerically that our approach is effective for this kind of matrices.
Inverse m-matrices and ultrametric matrices
Dellacherie, Claude; San Martin, Jaime
2014-01-01
The study of M-matrices, their inverses and discrete potential theory is now a well-established part of linear algebra and the theory of Markov chains. The main focus of this monograph is the so-called inverse M-matrix problem, which asks for a characterization of nonnegative matrices whose inverses are M-matrices. We present an answer in terms of discrete potential theory based on the Choquet-Deny Theorem. A distinguished subclass of inverse M-matrices is ultrametric matrices, which are important in applications such as taxonomy. Ultrametricity is revealed to be a relevant concept in linear algebra and discrete potential theory because of its relation with trees in graph theory and mean expected value matrices in probability theory. Remarkable properties of Hadamard functions and products for the class of inverse M-matrices are developed and probabilistic insights are provided throughout the monograph.
Bayesian ISOLA: new tool for automated centroid moment tensor inversion
Vackář, Jiří; Burjánek, Jan; Gallovič, František; Zahradník, Jiří; Clinton, John
2017-04-01
Focal mechanisms are important for understanding seismotectonics of a region, and they serve as a basic input for seismic hazard assessment. Usually, the point source approximation and the moment tensor (MT) are used. We have developed a new, fully automated tool for the centroid moment tensor (CMT) inversion in a Bayesian framework. It includes automated data retrieval, data selection where station components with various instrumental disturbances and high signal-to-noise are rejected, and full-waveform inversion in a space-time grid around a provided hypocenter. The method is innovative in the following aspects: (i) The CMT inversion is fully automated, no user interaction is required, although the details of the process can be visually inspected latter on many figures which are automatically plotted.(ii) The automated process includes detection of disturbances based on MouseTrap code, so disturbed recordings do not affect inversion.(iii) A data covariance matrix calculated from pre-event noise yields an automated weighting of the station recordings according to their noise levels and also serves as an automated frequency filter suppressing noisy frequencies.(iv) Bayesian approach is used, so not only the best solution is obtained, but also the posterior probability density function.(v) A space-time grid search effectively combined with the least-squares inversion of moment tensor components speeds up the inversion and allows to obtain more accurate results compared to stochastic methods. The method has been tested on synthetic and observed data. It has been tested by comparison with manually processed moment tensors of all events greater than M≥3 in the Swiss catalogue over 16 years using data available at the Swiss data center (http://arclink.ethz.ch). The quality of the results of the presented automated process is comparable with careful manual processing of data. The software package programmed in Python has been designed to be as versatile as possible in
Experimental study of geo-acoustic inversion uncertainty due to ocean sound-speed fluctuations.
Siderius, M.; Nielsen, P.L.; Sellschopp, J.; Snellen, M.; Simons, D.G.
2001-01-01
Acoustic data measured in the ocean fluctuate due to the complex time-varying properties of the channel. When measured data are used for model-based, geo-acoustic inversion, how do acoustic fluctuations impact estimates for the seabed properties? In May 1999 SACLANT Undersea Research Center and
Consensus recommendations for MS cortical lesion scoring using double inversion recovery MRI
DEFF Research Database (Denmark)
Geurts, J J G; Roosendaal, S D; Calabrese, M;
2011-01-01
Different double inversion recovery (DIR) sequences are currently used in multiple sclerosis (MS) research centers to visualize cortical lesions, making it difficult to compare published data. This study aimed to formulate consensus recommendations for scoring cortical lesions in patients with MS...
Olvera, O; Rockwell, R F; de la Rosa, M E; Gaso, M I; Gonzalez, F; Guzman, J; Levine, L
1985-01-01
Four new gene arrangements of chromosome 3 of Drosophila pseudoobscura are reported, as well as an updated phylogenetic sequence of the inversion polymorphism in this species. Evidence that the Tree Line gene arrangement of chromosome 3 was the original form in D. pseudoobscura, and that Central Mexico is the center of distribution of this species is discussed.
Experimental study of geo-acoustic inversion uncertainty due to ocean sound-speed fluctuations.
Siderius, M.; Nielsen, P.L.; Sellschopp, J.; Snellen, M.; Simons, D.G.
2001-01-01
Acoustic data measured in the ocean fluctuate due to the complex time-varying properties of the channel. When measured data are used for model-based, geo-acoustic inversion, how do acoustic fluctuations impact estimates for the seabed properties? In May 1999 SACLANT Undersea Research Center and TNO-
Identification of polymorphic inversions from genotypes
Directory of Open Access Journals (Sweden)
Cáceres Alejandro
2012-02-01
Full Text Available Abstract Background Polymorphic inversions are a source of genetic variability with a direct impact on recombination frequencies. Given the difficulty of their experimental study, computational methods have been developed to infer their existence in a large number of individuals using genome-wide data of nucleotide variation. Methods based on haplotype tagging of known inversions attempt to classify individuals as having a normal or inverted allele. Other methods that measure differences between linkage disequilibrium attempt to identify regions with inversions but unable to classify subjects accurately, an essential requirement for association studies. Results We present a novel method to both identify polymorphic inversions from genome-wide genotype data and classify individuals as containing a normal or inverted allele. Our method, a generalization of a published method for haplotype data 1, utilizes linkage between groups of SNPs to partition a set of individuals into normal and inverted subpopulations. We employ a sliding window scan to identify regions likely to have an inversion, and accumulation of evidence from neighboring SNPs is used to accurately determine the inversion status of each subject. Further, our approach detects inversions directly from genotype data, thus increasing its usability to current genome-wide association studies (GWAS. Conclusions We demonstrate the accuracy of our method to detect inversions and classify individuals on principled-simulated genotypes, produced by the evolution of an inversion event within a coalescent model 2. We applied our method to real genotype data from HapMap Phase III to characterize the inversion status of two known inversions within the regions 17q21 and 8p23 across 1184 individuals. Finally, we scan the full genomes of the European Origin (CEU and Yoruba (YRI HapMap samples. We find population-based evidence for 9 out of 15 well-established autosomic inversions, and for 52 regions
Inácio, Celso dos Santos Laurinda
2011-01-01
The Multi-Point Stochastic Inversion (MPSI) is a method based on both deterministic inversion and stochastic inversion. The deterministic inversion is used prior to the stochastic inversion and it is more general and works well for thick layers while the stochastic inversion works well for thin layers. Because of its combination, the MPSI method is one of suitable methods for reservoir characterization. Apart from being used for post-stack seismic acoustic impedance (AI) inversion, the MPSI m...
Inverse geophysical and potential scattering on a small body
Energy Technology Data Exchange (ETDEWEB)
Katsevich, A.I.; Ramm, A.G.
1995-07-01
Simple and numerically stable approaches to approximate solution of inverse geophysical and potential scattering problems are described. The method we propose consists of two steps. Let {nu}(z) be the inhomogeneity (potential), and let D be its support, First, we find approximations to the zeroth moment (total intensity){integral}{sub D}{nu}(z)dz and the first moment (center of gravity) {integral}{sub D}z{nu}(z)/{integral}{sub D}{nu}(z)dz of the function {nu}(z). We call this step ``inhomogeneity localization``, because in many cases the center of gravity lies inside D or is located close to it. Second, we refine the above moments and find the tensor of the second central moments of {nu}(z). Using this information, we find an ellipsoid D and a real constant {nu}, such that the inhomogeneity (potential){nu}(z) = {nu}, z {epsilon} D, and {nu}(z) = 0, z {epsilon} D, fits best the scattering data and has the same zeroth, first, and second moments. We call this step ``approximate inversion``. The proposed method does not require any intensive computations, it is very simple to implement and it is relatively stable towards noise in the data.
Daughtry, Kelly D; Xiao, Youli; Stoner-Ma, Deborah; Cho, Eunsun; Orville, Allen M; Liu, Pinghua; Allen, Karen N
2012-02-08
Herein, the structure resulting from in situ turnover in a chemically challenging quaternary ammonium oxidative demethylation reaction was captured via crystallographic analysis and analyzed via single-crystal spectroscopy. Crystal structures were determined for the Rieske-type monooxygenase, stachydrine demethylase, in the unliganded state (at 1.6 Å resolution) and in the product complex (at 2.2 Å resolution). The ligand complex was obtained from enzyme aerobically cocrystallized with the substrate stachydrine (N,N-dimethylproline). The ligand electron density in the complex was interpreted as proline, generated within the active site at 100 K by the absorption of X-ray photon energy and two consecutive demethylation cycles. The oxidation state of the Rieske iron-sulfur cluster was characterized by UV-visible spectroscopy throughout X-ray data collection in conjunction with resonance Raman spectra collected before and after diffraction data. Shifts in the absorption band wavelength and intensity as a function of absorbed X-ray dose demonstrated that the Rieske center was reduced by solvated electrons generated by X-ray photons; the kinetics of the reduction process differed dramatically for the liganded complex compared to unliganded demethylase, which may correspond to the observed turnover in the crystal.
Sparse CSEM inversion driven by seismic coherence
Guo, Zhenwei; Dong, Hefeng; Kristensen, Åge
2016-12-01
Marine controlled source electromagnetic (CSEM) data inversion for hydrocarbon exploration is often challenging due to high computational cost, physical memory requirement and low resolution of the obtained resistivity map. This paper aims to enhance both the speed and resolution of CSEM inversion by introducing structural geological information in the inversion algorithm. A coarse mesh is generated for Occam’s inversion, where the parameters are fewer than in the fine regular mesh. This sparse mesh is defined as a coherence-based irregular (IC) sparse mesh, which is based on vertices extracted from available geological information. Inversion results on synthetic data illustrate that the IC sparse mesh has a smaller inversion computational cost compared to the regular dense (RD) mesh. It also has a higher resolution than with a regular sparse (RS) mesh for the same number of estimated parameters. In order to study how the IC sparse mesh reduces the computational time, four different meshes are generated for Occam’s inversion. As a result, an IC sparse mesh can reduce the computational cost while it keeps the resolution as good as a fine regular mesh. The IC sparse mesh reduces the computational cost of the matrix operation for model updates. When the number of estimated parameters reduces to a limited value, the computational cost is independent of the number of parameters. For a testing model with two resistive layers, the inversion result using an IC sparse mesh has higher resolution in both horizontal and vertical directions. Overall, the model representing significant geological information in the IC mesh can improve the resolution of the resistivity models obtained from inversion of CSEM data.
On the inversion-indel distance.
Willing, Eyla; Zaccaria, Simone; Braga, Marília D V; Stoye, Jens
2013-01-01
The inversion distance, that is the distance between two unichromosomal genomes with the same content allowing only inversions of DNA segments, can be computed thanks to a pioneering approach of Hannenhalli and Pevzner in 1995. In 2000, El-Mabrouk extended the inversion model to allow the comparison of unichromosomal genomes with unequal contents, thus insertions and deletions of DNA segments besides inversions. However, an exact algorithm was presented only for the case in which we have insertions alone and no deletion (or vice versa), while a heuristic was provided for the symmetric case, that allows both insertions and deletions and is called the inversion-indel distance. In 2005, Yancopoulos, Attie and Friedberg started a new branch of research by introducing the generic double cut and join (DCJ) operation, that can represent several genome rearrangements (including inversions). Among others, the DCJ model gave rise to two important results. First, it has been shown that the inversion distance can be computed in a simpler way with the help of the DCJ operation. Second, the DCJ operation originated the DCJ-indel distance, that allows the comparison of genomes with unequal contents, considering DCJ, insertions and deletions, and can be computed in linear time. In the present work we put these two results together to solve an open problem, showing that, when the graph that represents the relation between the two compared genomes has no bad components, the inversion-indel distance is equal to the DCJ-indel distance. We also give a lower and an upper bound for the inversion-indel distance in the presence of bad components.
Effect of crystallographic texture and dislocation hardening on limit strain in sheet metal forming
Wen, Xiyu
2000-10-01
In the metal industry, sheet metals are widely used to produce packaging materials for consumer goods, for structures such as automobilse, and for building construction and transportation. The desired shape of the products is imparted by plastic deformation in either the cold or hot state. Traditionally, the prediction of the forming limit of sheet metals is based on tensile tests, simulation tests and continuum mathematical models. Continuum models used in the prediction of the plastic behavior of sheet metals are based on average values of mechanical properties such as elongation, yield strength, work hardening and work-hardening rate, which are usually derived from tensile tests. Although attempts have been made to abandon the phenomenological description of the yield function by applying the theory of crystal plasticity to calculate the yield surface of texture polycrystals and hence the limit strains, only the average properties of the microstructure (e.g., the crystallographic texture of the bulk sheet) have been taken into account. So far, there has been no model for the prediction of the strain path and the limit strain of sheet metals that takes into account the effect of individual grain orientation and the dislocation property. In this thesis, different approaches in the study of plastic deformation are reviewed from the view-point of both macroplasticity and microplasticity. Instead of relying on a unique flow rule to describe the stress and strain relationship, the role of work hardening in the instability process of sheet metal and hence the flow localization phenomenon is explored from a study of the changes in the orientation of the constituent crystallites and from the changes in the dislocation density associated with different grain orientations during the course of large biaxial deformation. The changes in the crystallographic textures of an aluminium sheet sample deformed under various stress states from plane-strain tension to equi
Tamain, Christelle; Arab Chapelet, Bénédicte; Rivenet, Murielle; Abraham, Francis; Caraballo, Richard; Grandjean, Stéphane
2013-05-06
The mixed-actinide uranium(IV)-plutonium(III) oxalate single crystals (NH4)0.5[Pu(III)0.5U(IV)0.5(C2O4)2·H2O]·nH2O (1) and (NH4)2.7Pu(III)0.7U(IV)1.3(C2O4)5·nH2O (2) have been prepared by the diffusion of different ions through membranes separating compartments of a triple cell. UV-vis, Raman, and thermal ionization mass spectrometry analyses demonstrate the presence of both uranium and plutonium metal cations with conservation of the initial oxidation state, U(IV) and Pu(III), and the formation of mixed-valence, mixed-actinide oxalate compounds. The structure of 1 and an average structure of 2 were determined by single-crystal X-ray diffraction and were solved by direct methods and Fourier difference techniques. Compounds 1 and 2 are the first mixed uranium(IV)-plutonium(III) compounds to be structurally characterized by single-crystal X-ray diffraction. The structure of 1, space group P4/n, a = 8.8558(3) Å, b = 7.8963(2) Å, Z = 2, consists of layers formed by four-membered rings of the two actinide metals occupying the same crystallographic site connected through oxalate ions. The actinide atoms are nine-coordinated by oxygen atoms from four bidentate oxalate ligands and one water molecule, which alternates up and down the layer. The single-charged cations and nonbonded water molecules are disordered in the same crystallographic site. For compound 2, an average structure has been determined in space group P6/mmm with a = 11.158(2) Å and c = 6.400(1) Å. The honeycomb-like framework [Pu(III)0.7U(IV)1.3(C2O4)5](2.7-) results from a three-dimensional arrangement of mixed (U0.65Pu0.35)O10 polyhedra connected by five bis-bidentate μ(2)-oxalate ions in a trigonal-bipyramidal configuration.
Graph inverse semigroups: their characterization and completion
Jones, David G
2011-01-01
Graph inverse semigroups generalize the polycyclic inverse monoids and play an important role in the theory of C*-algebras. This paper has two main goals: first, to provide an abstract characterization of graph inverse semigroups; and second, to show how they may be completed, under suitable conditions, to form what we call the Cuntz-Krieger semigroup of the graph. This semigroup is the ample semigroup of a topological groupoid associated with the graph, and the semigroup analogue of the Leavitt path algebra of the graph.
3rd Annual Workshop on Inverse Problem
2015-01-01
This proceeding volume is based on papers presented on the Third Annual Workshop on Inverse Problems which was organized by the Department of Mathematical Sciences, Chalmers University of Technology and University of Gothenburg, and took place in May 2013 in Stockholm. The purpose of this workshop was to present new analytical developments and numerical techniques for solution of inverse problems for a wide range of applications in acoustics, electromagnetics, optical fibers, medical imaging, geophysics, etc. The contributions in this volume reflect these themes and will be beneficial to researchers who are working in the area of applied inverse problems.
Parallel Algorithm in Surface Wave Waveform Inversion
Institute of Scientific and Technical Information of China (English)
无
2001-01-01
In Surface wave waveform inversion, we want to reconstruct 3Dshear wav e velocity structure, which calculation beyond the capability of the powerful pr esent day personal computer or even workstation. So we designed a high parallele d algorithm and carried out the inversion on Parallel computer based on the part itioned waveform inversion (PWI). It partitions the large scale optimization pro blem into a number of independent small scale problems and reduces the computati onal effort by several orders of magnitude. We adopted surface waveform inversio n with a equal block(2°×2°) discretization.
New recursive algorithm for matrix inversion
Institute of Scientific and Technical Information of China (English)
Cao Jianshu; Wang Xuegang
2008-01-01
To reduce the computational complexity of matrix inversion, which is the majority of processing in many practical applications, two numerically efficient recursive algorithms (called algorithms Ⅰ and Ⅱ, respectively)are presented. Algorithm Ⅰ is used to calculate the inverse of such a matrix, whose leading principal minors are all nonzero. Algorithm Ⅱ, whereby, the inverse of an arbitrary nonsingular matrix can be evaluated is derived via improving the algorithm Ⅰ. The implementation, for algorithm Ⅱ or Ⅰ, involves matrix-vector multiplications and vector outer products. These operations are computationally fast and highly parallelizable. MATLAB simulations show that both recursive algorithms are valid.
Nonlinear system compound inverse control method
Institute of Scientific and Technical Information of China (English)
Yan ZHANG; Zengqiang CHEN; Peng YANG; Zhuzhi YUAN
2005-01-01
A compound neural network is utilized to identify the dynamic nonlinear system.This network is composed of two parts: one is a linear neural network,and the other is a recurrent neural network.Based on the inverse theory a compound inverse control method is proposed.The controller has also two parts:a linear controller and a nonlinear neural network controller.The stability condition of the closed-loop neural network-based compound inverse control system is demonstrated based on the Lyapunov theory.Simulation studies have shown that this scheme is simple and has good control accuracy and robustness.
Voxel inversion of airborne EM data
DEFF Research Database (Denmark)
Fiandaca, Gianluca G.; Auken, Esben; Christiansen, Anders Vest C A.V.C.;
2013-01-01
We present a geophysical inversion algorithm working directly in a voxel grid disconnected from the actual measuring points, which allows for straightforward integration of different data types in joint inversion, for informing geological/hydrogeological models directly and for easier incorporation...... for jointly inverting airborne and ground-based geophysical data. Furthermore, geological and groundwater models most often refer to a regular voxel grid not correlated to the geophysical model space, and incorporating the geophysical data into the geological/hydrological modelling grids is problematic. We...... present a voxel grid inversion routine that overcomes these problems and we discuss in detail the algorithm implementation....
Analysis of Temperature Distributions in Nighttime Inversions
Telyak, Oksana; Krasouski, Aliaksandr; Svetashev, Alexander; Turishev, Leonid; Barodka, Siarhei
2015-04-01
Adequate prediction of temperature inversion in the atmospheric boundary layer is one of prerequisites for successful forecasting of meteorological parameters and severe weather events. Examples include surface air temperature and precipitation forecasting as well as prediction of fog, frosts and smog with hazardous levels of atmospheric pollution. At the same time, reliable forecasting of temperature inversions remains an unsolved problem. For prediction of nighttime inversions over some specific territory, it is important to study characteristic features of local circulation cells formation and to properly take local factors into account to develop custom modeling techniques for operational use. The present study aims to investigate and analyze vertical temperature distributions in tropospheric inversions (isotherms) over the territory of Belarus. We study several specific cases of formation, evolution and decay of deep nighttime temperature inversions in Belarus by means of mesoscale numerical simulations with WRF model, considering basic mechanisms of isothermal and inverse temperature layers formation in the troposphere and impact of these layers on local circulation cells. Our primary goal is to assess the feasibility of advance prediction of inversions formation with WRF. Modeling results reveal that all cases under consideration have characteristic features of radiative inversions (e.g., their formation times, development phases, inversion intensities, etc). Regions of "blocking" layers formation are extensive and often spread over the entire territory of Belarus. Inversions decay starts from the lowermost (near surface) layer (altitudes of 5 to 50 m). In all cases, one can observe formation of temperature gradients that substantially differ from the basic inversion gradient, i.e. the layer splits into smaller layers, each having a different temperature stratification (isothermal, adiabatic, etc). As opposed to various empirical techniques as well as
BOOK REVIEW: Inverse Problems. Activities for Undergraduates
Yamamoto, Masahiro
2003-06-01
This book is a valuable introduction to inverse problems. In particular, from the educational point of view, the author addresses the questions of what constitutes an inverse problem and how and why we should study them. Such an approach has been eagerly awaited for a long time. Professor Groetsch, of the University of Cincinnati, is a world-renowned specialist in inverse problems, in particular the theory of regularization. Moreover, he has made a remarkable contribution to educational activities in the field of inverse problems, which was the subject of his previous book (Groetsch C W 1993 Inverse Problems in the Mathematical Sciences (Braunschweig: Vieweg)). For this reason, he is one of the most qualified to write an introductory book on inverse problems. Without question, inverse problems are important, necessary and appear in various aspects. So it is crucial to introduce students to exercises in inverse problems. However, there are not many introductory books which are directly accessible by students in the first two undergraduate years. As a consequence, students often encounter diverse concrete inverse problems before becoming aware of their general principles. The main purpose of this book is to present activities to allow first-year undergraduates to learn inverse theory. To my knowledge, this book is a rare attempt to do this and, in my opinion, a great success. The author emphasizes that it is very important to teach inverse theory in the early years. He writes; `If students consider only the direct problem, they are not looking at the problem from all sides .... The habit of always looking at problems from the direct point of view is intellectually limiting ...' (page 21). The book is very carefully organized so that teachers will be able to use it as a textbook. After an introduction in chapter 1, sucessive chapters deal with inverse problems in precalculus, calculus, differential equations and linear algebra. In order to let one gain some insight
Hesp, Kevin D; Kannemann, Felix O; Rankin, Matthew A; McDonald, Robert; Ferguson, Michael J; Stradiotto, Mark
2011-03-21
The reaction of Cp*Ru(P(i)Pr(3))Cl (1) with MesBH(2) (Mes = 2,4,6-trimethylphenyl) afforded the mesitylborate complex Cp*Ru(P(i)Pr(3))(BH(2)MesCl) (2, 66%). Exposure of 2 to the chloride abstracting agent LiB(C(6)F(5))(4)·2.5OEt(2) provided [Cp*Ru(P(i)Pr(3))(BH(2)Mes)](+)B(C(6)F(5))(4)(-) (3, 54%), which features an unusual η(2)-B-H monoborane ligand. The related borate complex Cp*Ru(P(i)Pr(3))(BH(3)Mes) (5, 65%) was prepared from 1 and LiH(3)BMes. Attempts to effect the insertion of unsaturated organic substrates into the B-H bonds of 3 were unsuccessful, and efforts to dehydrohalogenate 2 using KO(t)Bu instead afforded the mesitylborate complex Cp*(P(i)Pr(3))Ru(BH(2)MesOH) (6, 48%). Treatment of 1 with benzyl potassium generated an intermediate hydridoruthenium complex (7) resulting from dehydrogenation of a P(i)Pr fragment, which in turn was observed to react with MesBH(2) to afford the mesitylborate complex Cp*(P((i)Pr)(2)(CH(3)CCH(2)))Ru(BH(3)Mes) (8, 47%). Crystallographic characterization data are provided for 2, 3, 5, 6, and 8. A combined X-ray crystallographic and density functional theory (DFT) investigation of 3 and 5, using Natural Bond Orbital (NBO) and Atoms in Molecules (AIM) analysis, revealed that 3 and 5 are best described as donor-acceptor complexes between a Cp*(P(i)Pr(3))Ru(+) fragment and a bis(η(2)-B-H) coordinating mesitylborane(borate) ligand. Significant σ-donation from the B-H bonds into the Ru(II) center exists as evidenced by the NBO populations, bond orders, and AIM delocalization indices. In the case of 3, the vacant p orbital on boron is stabilized by Ru→B π back-donation as well as by resonance with the mesityl group.
Maestro, Beatriz; Ortiz, Juan M; Schrott, Germán; Busalmen, Juan P; Climent, Víctor; Feliu, Juan M
2014-08-01
We have investigated the influence of electrode material and crystallographic structure on electron transfer and biofilm formation of Geobacter sulfurreducens. Single-crystal gold-Au(110), Au(111), Au(210)-and platinum-Pt(100), Pt(110), Pt(111), Pt(210)-electrodes were tested and compared to graphite rods. G. sulfurreducens electrochemically interacts with all these materials with different attachment kinetics and final current production, although redox species involved in the electron transfer to the anode are virtually the same in all cases. Initial bacterial colonization was fastest on graphite up to the monolayer level, whereas gold electrodes led to higher final current densities. Crystal geometry was shown to have an important influence, with Au(210) sustaining a current density of up to 1442±101μAcm(-2) at the steady state, over Au(111) with 961±94μAcm(-2) and Au(110) with 944±89μAcm(-2). On the other hand, the platinum electrodes displayed the lowest performances, including Pt(210). Our results indicate that both crystal geometry and electrode material are key parameters for the efficient interaction of bacteria with the substrate and should be considered for the design of novel materials and microbial devices to optimize energy production.
Matović, Zoran D; Miletić, Vesna D; Ćendić, Marina; Meetsma, Auke; van Koningsbruggen, Petra J; Deeth, Robert J
2013-02-04
Copper(II) complexes of hexadentate ethylenediaminetetracarboxylic acid type ligands H(4)eda3p and H(4)eddadp (H(4)eda3p = ethylenediamine-N-acetic-N,N',N'-tri-3-propionic acid; H(4)eddadp = ethylenediamine-N,N'-diacetic-N,N'-di-3-propionic acid) have been prepared. An octahedral trans(O(6)) geometry (two propionate ligands coordinated in axial positions) has been established crystallographically for the Ba[Cu(eda3p)]·8H(2)O compound, while Ba[Cu(eddadp)]·8H(2)O is proposed to adopt a trans(O(5)) geometry (two axial acetates) on the basis of density functional theory calculations and comparisons of IR and UV-vis spectral data. Experimental and computed structural data correlating similar copper(II) chelate complexes have been used to better understand the isomerism and departure from regular octahedral geometry within the series. The in-plane O-Cu-N chelate angles show the smallest deviation from the ideal octahedral value of 90°, and hence the lowest strain, for the eddadp complex with two equatorial β-propionate rings. A linear dependence between tetragonality and the number of five-membered rings has been established. A natural bonding orbital analysis of the series of complexes is also presented.
On elliptic Calogero-Moser systems for complex crystallographic reflection groups
Etingof, Pavel; Ma, Xiaoguang; Veselov, Alexander
2010-01-01
To every irreducible finite crystallographic reflection group (i.e., an irreducible finite reflection group G acting faithfully on an abelian variety X), we attach a family of classical and quantum integrable systems on X (with meromorphic coefficients). These families are parametrized by G-invariant functions of pairs (T,s), where T is a hypertorus in X (of codimension 1), and s in G is a reflection acting trivially on T. If G is a real reflection group, these families reduce to the known generalizations of elliptic Calogero-Moser systems, but in the non-real case they appear to be new. We give two constructions of the integrals of these systems - an explicit construction as limits of classical Calogero-Moser Hamiltonians of elliptic Dunkl operators as the dynamical parameter goes to 0 (implementing an idea of arXiv:hep-th/9403178), and a geometric construction as global sections of sheaves of elliptic Cherednik algebras for the critical value of the twisting parameter. We also prove algebraic integrability ...
Sohn, Jung Inn; Hong, Woong-Ki; Lee, Sunghoon; Lee, Sanghyo; Ku, Jiyeon; Park, Young Jun; Hong, Jinpyo; Hwang, Sungwoo; Park, Kyung Ho; Warner, Jamie H.; Cha, Seungnam; Kim, Jong Min
2014-07-01
ZnO is a wide band-gap semiconductor with piezoelectric properties suitable for opto-electronics, sensors, and as an electrode material. Controlling the shape and crystallography of any semiconducting nanomaterial is a key step towards extending their use in applications. Whilst anisotropic ZnO wires have been routinely fabricated, precise control over the specific surface facets and tailoring of polar and non-polar growth directions still requires significant refinement. Manipulating the surface energy of crystal facets is a generic approach for the rational design and growth of one-dimensional (1D) building blocks. Although the surface energy is one basic factor for governing crystal nucleation and growth of anisotropic 1D structures, structural control based on surface energy minimization has not been yet demonstrated. Here, we report an electronic configuration scheme to rationally modulate surface electrostatic energies for crystallographic-selective growth of ZnO wires. The facets and orientations of ZnO wires are transformed between hexagonal and rectangular/diamond cross-sections with polar and non-polar growth directions, exhibiting different optical and piezoelectrical properties. Our novel synthetic route for ZnO wire fabrication provides new opportunities for future opto-electronics, piezoelectronics, and electronics, with new topological properties.
Energy Technology Data Exchange (ETDEWEB)
Kowalinski, Eva; Bange, Gert; Wild, Klemens; Sinning, Irmgard, E-mail: irmi.sinning@bzh.uni-heidelberg.de [Heidelberg University Biochemistry Center, INF 328, D-69120 Heidelberg (Germany)
2007-09-01
Preliminary X-ray analysis of the proliferation-associated protein Ebp1 from Homo sapiens is provided. ErbB-3-binding protein 1 (Ebp1) is a member of the family of proliferation-associated 2G4 proteins (PA2G4s) and plays a role in cellular growth and differentiation. Ligand-induced activation of the transmembrane receptor ErbB3 leads to dissociation of Ebp1 from the receptor in a phosphorylation-dependent manner. The non-associated protein is involved in transcriptional and translational regulation in the cell. Here, the overexpression, purification, crystallization and preliminary crystallographic studies of Ebp1 from Homo sapiens are reported. Initially observed crystals were improved by serial seeding to single crystals suitable for data collection. The optimized crystals belong to the tetragonal space group P4{sub 1}2{sub 1}2 or P4{sub 3}2{sub 1}2 and diffracted to a resolution of 1.6 Å.
Du, Hongying; Brender, Jeffrey R; Zhang, Jian; Zhang, Yang
2015-01-01
Structure based virtual screening has largely been limited to protein targets for which either an experimental structure is available or a strongly homologous template exists so that a high-resolution model can be constructed. The performance of state of the art protein structure predictions in virtual screening in systems where only weakly homologous templates are available is largely untested. Using the challenging DUD database of structural decoys, we show here that even using templates with only weak sequence homology (identity) structural models can be constructed by I-TASSER which achieve comparable enrichment rates to using the experimental bound crystal structure in the majority of the cases studied. For 65% of the targets, the I-TASSER models, which are constructed essentially in the apo conformations, reached 70% of the virtual screening performance of using the holo-crystal structures. A correlation was observed between the success of I-TASSER in modeling the global fold and local structures in the binding pockets of the proteins versus the relative success in virtual screening. The virtual screening performance can be further improved by the recognition of chemical features of the ligand compounds. These results suggest that the combination of structure-based docking and advanced protein structure modeling methods should be a valuable approach to the large-scale drug screening and discovery studies, especially for the proteins lacking crystallographic structures.
Park, HaJeung; González, Àlex L; Yildirim, Ilyas; Tran, Tuan; Lohman, Jeremy R; Fang, Pengfei; Guo, Min; Disney, Matthew D
2015-06-23
Spinocerebellar ataxia type 10 (SCA10) is caused by a pentanucleotide repeat expansion of r(AUUCU) within intron 9 of the ATXN10 pre-mRNA. The RNA causes disease by a gain-of-function mechanism in which it inactivates proteins involved in RNA biogenesis. Spectroscopic studies showed that r(AUUCU) repeats form a hairpin structure; however, there were no high-resolution structural models prior to this work. Herein, we report the first crystal structure of model r(AUUCU) repeats refined to 2.8 Å and analysis of the structure via molecular dynamics simulations. The r(AUUCU) tracts adopt an overall A-form geometry in which 3 × 3 nucleotide (5')UCU(3')/(3')UCU(5') internal loops are closed by AU pairs. Helical parameters of the refined structure as well as the corresponding electron density map on the crystallographic model reflect dynamic features of the internal loop. The computational analyses captured dynamic motion of the loop closing pairs, which can form single-stranded conformations with relatively low energies. Overall, the results presented here suggest the possibility for r(AUUCU) repeats to form metastable A-from structures, which can rearrange into single-stranded conformations and attract proteins such as heterogeneous nuclear ribonucleoprotein K (hnRNP K). The information presented here may aid in the rational design of therapeutics targeting this RNA.
Scattering of slow ions by various crystallographic planes of tungsten single crystals
Ermolov, S N; Kortenraad, R; Must, B; Shtinov, E D; Brongersma, K K
2002-01-01
The dependence of low-energy ion scattering signal intensity on single crystal surface orientation is investigated, and it is shown that this dependence is not necessarily in direct proportion to atomic density in the uppermost atomic layer. On the basis of comparison of signals from various crystallographic planes of a high purity W single crystal a conclusion is made that the ions scattered from more deep atomic layers contribute considerably to the signal measured for the surface with an open structure. It is shown that reference specimens with a known surface density are needed for quantitative analysis of surface composition by the method of low-energy ion scattering. The best reference specimens are well-oriented single crystals with close-packed planes at the surface, since in this case the low-energy ion scattering signal is proportional to atomic density of the uppermost atomic layer. It single crystals with open surface structure are used as reference specimens the contribution of deeper atomic laye...
Directory of Open Access Journals (Sweden)
BOLSHAKOV V. I.
2016-05-01
Full Text Available Summary. It was made a search for new and more accurate orientation relations between the crystal lattice in the pearlite and bainite austenite decomposition products. Methods. It were used the methods: transmission electron microscopy, the micro-, mathematical matrix and stereographic analysis. The purpose of the research is with theoretical, numerical and experimental methods to set up to a 0.2 degree angular orientation relations between the lattices of ferrite and cementite in the austenite decomposition products in the temperature range 400 ... 700С. Results. It was established a new, refined value for grids in the diffusion decay of γ → α + (α + θ. Practical significance. It was proposed a new oriented dependence and the corresponding double gnomonic projection with poles to planes α and θ phases, which can be used in patterns of crystallographic lattices relations studies at phase transitions, as well as the subsequent modeling of complex physical processes of structure formation in metals and binary systems.
Perlovich, Yu; Isaenkova, M.; Fesenko, V.; Dobrokhotov, P.; Tselishchev, A.
2016-04-01
The process of changes in structure and crystallographic texture of cladding tubes from austenitic steel ChS68 under thermal creep testing were studied. Testing of tubes was conducted at the temperature 700 oC in the air by their stretching in axial direction under the stress 160 MPa until rupture. By data of phase and texture analysis a number of processes, accompanying plastic deformation of tubes during thermal creep tests at elevated temperature, were identified. The main texture components of original tube, as well as texture components of different parts of the tested tube are {110} and {112}. In the rupture zone the component of the texture of tension with axis along the tube axis becomes stronger. This effect is connected with activation of dislocation slip in the deformed area of tested tube near the new-formed neck. At the same time the character of texture changes in the zone of tube rupture indicates to development of the dynamic recrystallization, conditioned by the total influence of all factors, which control the passage in the tube of thermal creep. In addition, it was revealed the activation of martensitic transformations in the zone of maximal deformation of tube as a result of its creep tests.
Fenn, Timothy D; Schnieders, Michael J; Mustyakimov, Marat; Wu, Chuanjie; Langan, Paul; Pande, Vijay S; Brunger, Axel T
2011-04-13
Most current crystallographic structure refinements augment the diffraction data with a priori information consisting of bond, angle, dihedral, planarity restraints, and atomic repulsion based on the Pauli exclusion principle. Yet, electrostatics and van der Waals attraction are physical forces that provide additional a priori information. Here, we assess the inclusion of electrostatics for the force field used for all-atom (including hydrogen) joint neutron/X-ray refinement. Two DNA and a protein crystal structure were refined against joint neutron/X-ray diffraction data sets using force fields without electrostatics or with electrostatics. Hydrogen-bond orientation/geometry favors the inclusion of electrostatics. Refinement of Z-DNA with electrostatics leads to a hypothesis for the entropic stabilization of Z-DNA that may partly explain the thermodynamics of converting the B form of DNA to its Z form. Thus, inclusion of electrostatics assists joint neutron/X-ray refinements, especially for placing and orienting hydrogen atoms.
Wlodawer, Alexander; Minor, Wladek; Dauter, Zbigniew; Jaskolski, Mariusz
2013-11-01
The number of macromolecular structures deposited in the Protein Data Bank now approaches 100,000, with the vast majority of them determined by crystallographic methods. Thousands of papers describing such structures have been published in the scientific literature, and 20 Nobel Prizes in chemistry or medicine have been awarded for discoveries based on macromolecular crystallography. New hardware and software tools have made crystallography appear to be an almost routine (but still far from being analytical) technique and many structures are now being determined by scientists with very limited experience in the practical aspects of the field. However, this apparent ease is sometimes illusory and proper procedures need to be followed to maintain high standards of structure quality. In addition, many noncrystallographers may have problems with the critical evaluation and interpretation of structural results published in the scientific literature. The present review provides an outline of the technical aspects of crystallography for less experienced practitioners, as well as information that might be useful for users of macromolecular structures, aiming to show them how to interpret (but not overinterpret) the information present in the coordinate files and in their description. A discussion of the extent of information that can be gleaned from the atomic coordinates of structures solved at different resolution is provided, as well as problems and pitfalls encountered in structure determination and interpretation.
A new systematic framework for crystallographic analysis of atom probe data
Energy Technology Data Exchange (ETDEWEB)
Araullo-Peters, Vicente J., E-mail: vicente.araullopeters@gmail.com [Australian Centre for Microscopy and Microanalysis, University of Sydney (Australia); School of Aerospace, Mechanical and Mechatronic Engineering, University of Sydney (Australia); Breen, Andrew; Ceguerra, Anna V. [Australian Centre for Microscopy and Microanalysis, University of Sydney (Australia); School of Aerospace, Mechanical and Mechatronic Engineering, University of Sydney (Australia); Gault, Baptiste [Department of Materials, University of Oxford, Parks Road, Oxford (United Kingdom); Ringer, Simon P.; Cairney, Julie M. [Australian Centre for Microscopy and Microanalysis, University of Sydney (Australia); School of Aerospace, Mechanical and Mechatronic Engineering, University of Sydney (Australia)
2015-07-15
In this article, after a brief introduction to the principles behind atom probe crystallography, we introduce methods for unambiguously determining the presence of crystal planes within atom probe datasets, as well as their characteristics: location; orientation and interplanar spacing. These methods, which we refer to as plane orientation extraction (POE) and local crystallography mapping (LCM) make use of real-space data and allow for systematic analyses. We present here application of POE and LCM to datasets of pure Al, industrial aluminium alloys and doped-silicon. Data was collected both in DC voltage mode and laser-assisted mode (in the latter of which extracting crystallographic information is known to be more difficult due to distortions). The nature of the atomic planes in both datasets was extracted and analysed. - Highlights: • A new analysis method was designed that determines if reconstructed planes are present in atom probe data. • The location, orientation, and planar spacing of these planes are obtained. • This method was applied to simulated, aluminium alloy and silicon data where the extent of planes was shown to vary considerably. • This method can be used to examine atom probe reconstruction quality.
Zhao, Yanqun; Yan, Baohua; Yang, Ting; Jiang, Jian; Wei, Heng; Zhu, Xiaofeng
2015-08-01
A new FAD (flavin adenine dinucleotide)-dependent halogenase HalY from Streptomyces sp. JCM9888 was reported to be involved in the regioselective halogenation of adenine. HalY is a variant B FAD-dependent halogenase that is most similar to the halogenase PltA involved in pyoluteorin biosynthesis. This study reports the overexpression and purification of HalY with an N-terminal hexahistidine tag, followed by crystallization experiments and X-ray crystallographic analysis. HalY was purified as a monomer in solution and crystallized to give X-ray diffraction to a resolution of 1.7 Å. The crystal belonged to the monoclinic space group P21, with unit-cell parameters a = 41.4, b = 113.4, c = 47.6 Å, α = γ = 90, β = 107.4°, and contained one monomer of HalY in the asymmetric unit, with a calculated Matthews coefficient of 2.3 Å(3) Da(-1) and a solvent content of 46%. The structure of the halogenase CndH was used as a search model in molecular replacement to obtain the initial model of HalY. Manual model building and structure refinement of HalY are in progress.
Interactive inverse kinematics for human motion estimation
DEFF Research Database (Denmark)
Engell-Nørregård, Morten Pol; Hauberg, Søren; Lapuyade, Jerome
2009-01-01
We present an application of a fast interactive inverse kinematics method as a dimensionality reduction for monocular human motion estimation. The inverse kinematics solver deals efficiently and robustly with box constraints and does not suffer from shaking artifacts. The presented motion...... estimation system uses a single camera to estimate the motion of a human. The results show that inverse kinematics can significantly speed up the estimation process, while retaining a quality comparable to a full pose motion estimation system. Our novelty lies primarily in use of inverse kinematics...... to significantly speed up the particle filtering. It should be stressed that the observation part of the system has not been our focus, and as such is described only from a sense of completeness. With our approach it is possible to construct a robust and computationally efficient system for human motion estimation....
Inverse Bremsstrahlung in Shocked Astrophysical Plasmas
Baring, M G; Ellison, D C; Baring, Matthew G.; Jones, Frank C.; Ellison, Donald C.
1999-01-01
There has recently been interest in the role of inverse bremsstrahlung, the emission of photons by fast suprathermal ions in collisions with ambient electrons possessing relatively low velocities, in tenuous plasmas in various astrophysical contexts. This follows a long hiatus in the application of suprathermal ion bremsstrahlung to astrophysical models since the early 1970s. The potential importance of inverse bremsstrahlung relative to normal bremsstrahlung, i.e. where ions are at rest, hinges upon the underlying velocity distributions of the interacting species. In this paper, we identify the conditions under which the inverse bremsstrahlung emissivity is significant relative to that for normal bremsstrahlung in shocked astrophysical plasmas. We determine that, since both observational and theoretical evidence favors electron temperatures almost comparable to, and certainly not very deficient relative to proton temperatures in shocked plasmas, these environments generally render inverse bremsstrahlung at b...
The Transmuted Generalized Inverse Weibull Distribution
Directory of Open Access Journals (Sweden)
Faton Merovci
2014-05-01
Full Text Available A generalization of the generalized inverse Weibull distribution the so-called transmuted generalized inverse Weibull distribution is proposed and studied. We will use the quadratic rank transmutation map (QRTM in order to generate a flexible family of probability distributions taking the generalized inverseWeibull distribution as the base value distribution by introducing a new parameter that would offer more distributional flexibility. Various structural properties including explicit expressions for the moments, quantiles, and moment generating function of the new distribution are derived. We propose the method of maximum likelihood for estimating the model parameters and obtain the observed information matrix. A real data set are used to compare the flexibility of the transmuted version versus the generalized inverse Weibull distribution.
Inverse Doppler Effects in Broadband Acoustic Metamaterials.
Zhai, S L; Zhao, X P; Liu, S; Shen, F L; Li, L L; Luo, C R
2016-08-31
The Doppler effect refers to the change in frequency of a wave source as a consequence of the relative motion between the source and an observer. Veselago theoretically predicted that materials with negative refractions can induce inverse Doppler effects. With the development of metamaterials, inverse Doppler effects have been extensively investigated. However, the ideal material parameters prescribed by these metamaterial design approaches are complex and also challenging to obtain experimentally. Here, we demonstrated a method of designing and experimentally characterising arbitrary broadband acoustic metamaterials. These omni-directional, double-negative, acoustic metamaterials are constructed with 'flute-like' acoustic meta-cluster sets with seven double meta-molecules; these metamaterials also overcome the limitations of broadband negative bulk modulus and mass density to provide a region of negative refraction and inverse Doppler effects. It was also shown that inverse Doppler effects can be detected in a flute, which has been popular for thousands of years in Asia and Europe.
Full traveltime inversion in source domain
Liu, Lu
2017-06-01
This paper presents a new method of source-domain full traveltime inversion (FTI). The objective of this study is automatically building near-surface velocity using the early arrivals of seismic data. This method can generate the inverted velocity that can kinetically best match the reconstructed plane-wave source of early arrivals with true source in source domain. It does not require picking first arrivals for tomography, which is one of the most challenging aspects of ray-based tomographic inversion. Besides, this method does not need estimate the source wavelet, which is a necessity for receiver-domain wave-equation velocity inversion. Furthermore, we applied our method on one synthetic dataset; the results show our method could generate a reasonable background velocity even when shingling first arrivals exist and could provide a good initial velocity for the conventional full waveform inversion (FWI).
Self-Inverse Interleavers for Turbo Codes
Sakzad, Amin; Panario, Daniel; Eshghi, Nasim
2010-01-01
In this work we introduce and study a set of new interleavers based on permutation polynomials and functions with known inverses over a finite field $\\mathbb{F}_q$ for using in turbo code structures. We use Monomial, Dickson, M\\"{o}bius and R\\'edei functions in order to get new interleavers. In addition we employ Skolem sequences in order to find new interleavers with known cycle structure. As a byproduct we give an exact formula for the inverse of every R\\'edei function. The cycle structure of R\\'edei functions are also investigated. Finally, self-inverse versions of permutation functions are used to construct interleavers. These interleavers are their own de-interleavers and are useful for turbo coding and turbo decoding. Experiments carried out for self-inverse interleavers constructed using these kind of permutation polynomials and functions show excellent agreement with our theoretical results.
Inverse Doppler Effects in Broadband Acoustic Metamaterials
Zhai, S. L.; Zhao, X. P.; Liu, S.; Shen, F. L.; Li, L. L.; Luo, C. R.
2016-08-01
The Doppler effect refers to the change in frequency of a wave source as a consequence of the relative motion between the source and an observer. Veselago theoretically predicted that materials with negative refractions can induce inverse Doppler effects. With the development of metamaterials, inverse Doppler effects have been extensively investigated. However, the ideal material parameters prescribed by these metamaterial design approaches are complex and also challenging to obtain experimentally. Here, we demonstrated a method of designing and experimentally characterising arbitrary broadband acoustic metamaterials. These omni-directional, double-negative, acoustic metamaterials are constructed with ‘flute-like’ acoustic meta-cluster sets with seven double meta-molecules; these metamaterials also overcome the limitations of broadband negative bulk modulus and mass density to provide a region of negative refraction and inverse Doppler effects. It was also shown that inverse Doppler effects can be detected in a flute, which has been popular for thousands of years in Asia and Europe.
Nonlinear Least Squares for Inverse Problems
Chavent, Guy
2009-01-01
Presents an introduction into the least squares resolution of nonlinear inverse problems. This title intends to develop a geometrical theory to analyze nonlinear least square (NLS) problems with respect to their quadratic wellposedness, that is, both wellposedness and optimizability
An Inverse Problem Statistical Methodology Summary
2008-01-12
R. Vogel, Computational Methods for Inverse Problems, SIAM, Philadelphia, 2002. [36] D. D. Wackerly, W. Mendenhall III, and R. L. Scheaffer , Mathematical Statistics with Applications, Duxbury Thompson Learning, USA, 2002. 56
Inverse Doppler Effects in Broadband Acoustic Metamaterials
National Research Council Canada - National Science Library
Zhai, S L; Zhao, X P; Liu, S; Shen, F L; Li, L L; Luo, C R
2016-01-01
.... With the development of metamaterials, inverse Doppler effects have been extensively investigated. However, the ideal material parameters prescribed by these metamaterial design approaches are complex and also challenging to obtain experimentally...
Inversion of hysteresis and creep operators
Krejčí, Pavel; Al Janaideh, Mohammad; Deasy, Fergal
2012-05-01
The explicit inversion formula for rate dependent Prandtl-Ishlinskii operators is extended to cases without the threshold dilation condition. This solves a problem in hysteresis and creep modeling of magnetostrictive behavior.
Mississippi Technology Transfer Center
1987-01-01
The Mississippi Technology Transfer Center at the John C. Stennis Space Center in Hancock County, Miss., was officially dedicated in 1987. The center is home to several state agencies as well as the Center For Higher Learning.
Inverse agonism and its therapeutic significance
Directory of Open Access Journals (Sweden)
Gurudas Khilnani
2011-01-01
Full Text Available A large number of G-protein-coupled receptors (GPCRs show varying degrees of basal or constitutive activity. This constitutive activity is usually minimal in natural receptors but is markedly observed in wild type and mutated (naturally or induced receptors. According to conventional two-state drug receptor interaction model, binding of a ligand may initiate activity (agonist with varying degrees of positive intrinsic activity or prevent the effect of an agonist (antagonist with zero intrinsic activity. Inverse agonists bind with the constitutively active receptors, stabilize them, and thus reduce the activity (negative intrinsic activity. Receptors of many classes (α-and β-adrenergic, histaminergic, GABAergic, serotoninergic, opiate, and angiotensin receptors have shown basal activity in suitable in vitro models. Several drugs that have been conventionally classified as antagonists (β-blockers, antihistaminics have shown inverse agonist effects on corresponding constitutively active receptors. Nearly all H 1 and H 2 antihistaminics (antagonists have been shown to be inverse agonists. Among the β-blockers, carvedilol and bucindolol demonstrate low level of inverse agonism as compared to propranolol and nadolol. Several antipsychotic drugs (D 2 receptors antagonist, antihypertensive (AT 1 receptor antagonists, antiserotoninergic drugs and opioid antagonists have significant inverse agonistic activity that contributes partly or wholly to their therapeutic value. Inverse agonism may also help explain the underlying mechanism of beneficial effects of carvedilol in congestive failure, naloxone-induced withdrawal syndrome in opioid dependence, clozapine in psychosis, and candesartan in cardiac hypertrophy. Understanding inverse agonisms has paved a way for newer drug development. It is now possible to develop agents, which have only desired therapeutic value and are devoid of unwanted adverse effect. Pimavanserin (ACP-103, a highly selective 5-HT
LES INVERSIONS LOCATIVES DANS "LA JALOUSIE"
Fuchs, Catherine; Le Goffic, Pierre
2016-01-01
International audience; Chapter 4 is devoted to a linguistic analysis of the 47 examples of locative inversions which are to be found in Robbe-Grillet's novel La Jalousie. We successively consider the ordering, the internal structure, the lexical characteristics and the determiners of the three main constituents (namely the Location Phrase, the Verbal Phrase and the nominal Subject Phrase). The analysis enlightens the non prototypical way in which the author uses locative inversion structures...
Study of Inverse Creep In Textile Yarns
Directory of Open Access Journals (Sweden)
P.G. Patil
2009-12-01
Full Text Available Creep has been known and studied for textilematerials for decades. In comparison, a newlyobserved phenomenon of inverse creep seems not tohave received much attention. A new instrument hasbeen fabricated to measure creep and inverse creep intextile materials particularly yarns. Creep and Inversecreep measurements of nylon multifilament yarn,polyester multifilament yarn, cotton and wool yarn atdifferent levels of stress have been studied using thenew instrument and results are reported in the presentpaper.
Inverse semigroups the theory of partial symmetries
Lawson, Mark V
1998-01-01
Symmetry is one of the most important organising principles in the natural sciences. The mathematical theory of symmetry has long been associated with group theory, but it is a basic premise of this book that there are aspects of symmetry which are more faithfully represented by a generalization of groups called inverse semigroups. The theory of inverse semigroups is described from its origins in the foundations of differential geometry through to its most recent applications in combinatorial group theory, and the theory tilings.
Inverse Distance Weighted Interpolation Involving Position Shading
Li, Zhengquan; WU Yaoxiang
2015-01-01
Considering the shortcomings of inverse distance weighted (IDW) interpolation in practical applications, this study improved the IDW algorithm and put forward a new spatial interpolation method that named as adjusted inverse distance weighted (AIDW). In interpolating process, the AIDW is capable of taking into account the comprehensive influence of distance and position of sample point to interpolation point, by adding a coefficient (K) into the normal IDW formula. The coefficient (K) is used...
Inverse problems in stochastic computational dynamics
Capiez-Lernout, Evangéline; Soize, Christian
2008-01-01
International audience; This paper deals with robust updating of dynamical systems using stochastic computational models for which model and parameter uncertainties are taken into account by the nonparametric probabilistic approach. Such a problem is formulated as an inverse problem consisting in identifying the parameters of the mean computational model and the parameters of the probabilistic model of uncertainties. This inverse problem leads us to solve an optimization problem for which the...
Bayesian Inversion of Seabed Scattering Data
2014-09-30
uncertainties as well as parameter values, thereby quantifying the information content of the data to resolve the model parameters. Bayesian inversion...method based on deviance information criterion to determine the dominant scattering mechanism is in development. This work has been compiled in two... Bayesian Inversion of Seabed Scattering Data (Special Research Award in Ocean Acoustics) Gavin A.M.W. Steininger School of Earth & Ocean
INVERSE COEFFICIENT PROBLEMS FOR PARABOLIC HEMIVARIATIONAL INEQUALITIES
Institute of Scientific and Technical Information of China (English)
Liu Zhenhai; I.Szántó
2011-01-01
This paper is devoted to the class of inverse problems for a nonlinear parabolic hemivariational inequality.The unknown coefficient of the operator depends on the gradient of the solution and belongs to a set of admissible coefficients.It is proved that the convergence of solutions for the corresponding direct problems continuously depends on the coefficient convergence.Based on this result the existence of a quasisolution of the inverse problem is obtained.
An inverse problem in analytical dynamics
Institute of Scientific and Technical Information of China (English)
Li Guang-Cheng; Mei-Feng-Xiang
2006-01-01
This paper presents an inverse problem in analytical dynamics.The inverse problem is to construct the Lagrangian when the integrals of a system are given.Firstly,the differential equations are obtained by using the time derivative of the integrals.Secondly,the differential equations can be written in the Lagrange equations under certain conditions and the Lagrangian can be obtained.Finally,two examples are given to illustrate the application of the result.
Warner, Katherine Deigan; Ferré-D'Amaré, Adrian R
2014-01-01
Riboswitches are structured mRNA elements that regulate gene expression in response to metabolite or second-messenger binding and are promising targets for drug discovery. Fragment-based drug discovery methods have identified weakly binding small molecule "fragments" that bind a thiamine pyrophosphate (TPP) riboswitch. However, these fragments require substantial chemical elaboration into more potent, drug-like molecules. Structure determination of the fragments bound to the riboswitch is the necessary next step. In this chapter, we describe the methods for co-crystallization and structure determination of fragment-bound TPP riboswitch structures. We focus on considerations for screening crystallization conditions across multiple crystal forms and provide guidance for building the fragment into the refined crystallographic model. These methods are broadly applicable for crystallographic analyses of any small molecules that bind structured RNAs.
Directory of Open Access Journals (Sweden)
M. Guerra-Balcázar
2012-01-01
Full Text Available Glucose electrooxidation in alkaline solution was examined using glassy carbon electrodes modified with Au nanoparticles. Au nanoparticles were prepared following the two-phase protocol and characterized by transmission electron microscopy (TEM, UV-Vis spectroscopy, X-ray diffraction spectroscopy (XRD, and cyclic voltammetry (CV. It was found that, under the study conditions, it is possible to obtain nanoparticles between 1 and 5 nm; also it was found that the crystallographic orientation is strongly influenced by the ratio metal/thiol and to a lesser extent by the synthesis temperature. The voltammetric response for the electrocatalytic oxidation of glucose at carbon Au nanoparticle-modified electrode shows an increasing activity with nanoparticles size. Electroactivity and possibly selectivity are found to be nanoparticles' crystallographic orientation dependent. Classical electrochemical analysis shows that glucose electrooxidation is a diffusion-controlled process followed by a homogenous reaction.
Inversion of receiver function by wavelet transformation
Institute of Scientific and Technical Information of China (English)
吴庆举; 田小波; 张乃铃; 李桂银; 曾融生
2003-01-01
A new method for receiver function inversion by wavelet transformation is presented in this paper. Receiver func-tion is expanded to different scales with different resolution by wavelet transformation. After an initial model be-ing taken, a generalized least-squares inversion procedure is gradually carried out for receiver function from low tohigh scale, with the inversion result for low order receiver function as the initial model for high order. Aneighborhood containing the global minimum is firstly searched from low scale receiver function, and will gradu-ally focus at the global minimum by introducing high scale information of receiver function. With the gradual ad-dition of high wave-number to smooth background velocity structure, wavelet transformation can keep the inver-sion result converge to the global minimum, reduce to certain extent the dependence of inversion result on theinitial model, overcome the nonuniqueness of generalized least-squares inversion, and obtain reliable crustal andupper mantle velocity with high resolution.
Geoacoustic inversion with ships as sources.
Koch, Robert A; Knobles, David P
2005-02-01
Estimation of geoacoustic parameters using acoustic data from a surface ship was performed for a shallow water region in the Gulf of Mexico. The data were recorded from hydrophones in a bottom mounted, horizontal line array (HLA). The techniques developed to produce the geoacoustic inversion are described, and an efficient method for geoacoustic inversion with broadband beam cross-spectral data is demonstrated. The performance of cost functions that involve coherent or incoherent sums over frequency and one or multiple time segments is discussed. Successful inversions for the first sediment layer sound speed and thickness and some of the parameters for the deeper layers were obtained with the surface ship at nominal ranges of 20, 30, or 50 water depths. The data for these inversions were beam cross-spectra from four subapertures of the HLA spanning a little more than two water depths. The subaperture beams included ten frequencies equally spaced in the 120-200 Hz band. The values of the geoacoustic parameters from the inversions are validated by comparisons with geophysical observations and with the parameter values from previous inversions by other invesigators, and by comparing transmission loss (TL) measured in the experiment with modeled TL based on the inverted geoacoustic parameters.
Image Fusion for Travel Time Tomography Inversion
Directory of Open Access Journals (Sweden)
Liu Linan
2015-09-01
Full Text Available The travel time tomography technology had achieved wide application, the hinge of tomography was inversion algorithm, the ray path tracing technology had a great impact on the inversion results. In order to improve the SNR of inversion image, comprehensive utilization of inversion results with different ray tracing can be used. We presented an imaging fusion method based on improved Wilkinson iteration method. Firstly, the shortest path method and the linear travel time interpolation were used for forward calculation; then combined the improved Wilkinson iteration method with super relaxation precondition method to reduce the condition number of matrix and accelerate iterative speed, the precise integration method was used to solve the inverse matrix more precisely in tomography inversion process; finally, use wavelet transform for image fusion, obtain the final image. Therefore, the ill-conditioned linear equations were changed into iterative normal system through two times of treatment and using images with different forward algorithms for image fusion, it reduced the influence effect of measurement error on imaging. Simulation results showed that, this method can eliminate the artifacts in images effectively, it had extensive practical significance.
An application of sparse inversion on the calculation of the inverse data space of geophysical data
Saragiotis, Christos
2011-07-01
Multiple reflections as observed in seismic reflection measurements often hide arrivals from the deeper target reflectors and need to be removed. The inverse data space provides a natural separation of primaries and surface-related multiples, as the surface multiples map onto the area around the origin while the primaries map elsewhere. However, the calculation of the inverse data is far from trivial as theory requires infinite time and offset recording. Furthermore regularization issues arise during inversion. We perform the inversion by minimizing the least-squares norm of the misfit function and by constraining the 1 norm of the solution, being the inverse data space. In this way a sparse inversion approach is obtained. We show results on field data with an application to surface multiple removal. © 2011 IEEE.
Nakayama, Kei; Mizutani, Akito; Koyama, Yasumasa
2016-11-01
In the Al-Co-Cu alloy system, both the decagonal quasicrystal with the space group of Poverline{10}m2 and its approximant Al13Co4 phase with monoclinic Cm symmetry are present around 20 at. % Co-10 at. % Cu. In this study, we examined the crystallographic features of prepared Al-(30 - x) at. % Co-x at. % Cu samples mainly by transmission electron microscopy in order to make clear the crystallographic relation between the decagonal quasicrystal and the monoclinic Al13Co4 structure. The results revealed a coexistence state consisting of decagonal quasicrystal and approximant Al13Co4 regions in Al-20 at. % Co-10 at. % Cu alloy samples. With the help of the coexistence state, the orientation relationship was established between the monoclinic Al13Co4 structure and the decagonal quasicrystal. In the determined relationship, the crystallographic axis in the quasicrystal was found to be parallel to the normal direction of the (010)m plane in the Al13Co4 structure, where the subscript m denotes the monoclinic system. Based on data obtained experimentally, the state stability of the decagonal quasicrystal was also examined in terms of the Hume-Rothery (HR) mechanism on the basis of the nearly-free-electron approximation. It was found that a model based on the HR mechanism could explain the crystallographic features such as electron diffraction patterns and atomic arrangements found in the decagonal quasicrystal. In other words, the HR mechanism is most likely appropriate for the stability of the decagonal quasicrystal in the Al-Co-Cu alloy system.
The fcc-bcc crystallographic orientation relationship in AlxCoCrFeNi high-entropy alloys
Rao, J. C.; Ocelik, V.; Vainchtein, D.; Tang, Z.; Liaw, P. K.; De Hosson, J. Th. M.
2016-01-01
This paper concentrates on the crystallographic-orientation relationship between the various phases in the Al-Co-Cr-Fe-Ni high-entropy alloys. Two types of orientation relationships of bcc phases (some with ordered B2 structures) and fcc matrix were observed in Al0.5CoCrFeNi and Al0.7CoCrFeNi alloys
Renner, Frank Uwe; Ankah, Genesis Ngwa; Bashir, Asif; Ma, Duancheng; Biedermann, P Ulrich; Shrestha, Buddha Ratna; Nellessen, Monika; Khorashadizadeh, Anahita; Losada-Pérez, Patricia; Duarte, Maria Jazmin; Raabe, Dierk; Valtiner, Markus
2015-09-02
On page 4877, F. U. Renner, A. Bashir, M. Valtiner, and co-workers describe a star-like dealloying corrosion morphology that appears during the localized attack of smooth well-prepared Cu-Au surfaces. The surfaces are initially protected by thiol or selenol inhibitior films. Localized dealloying of Cu-Au produces nanoporous gold under stress and crystallographic cracks - thereby opening a new approach combining surface science with nanoscale mechanical testing.
Romanova, V.; Balokhonov, R.; Batukhtina, E.; Shakhidjanov, V.
2015-10-01
Crystal plasticity approaches were adopted to build models accounting for the microstructure and texture observed in different friction stir weld zones. To this end, a numerical investigation of crystallographic texture and grain shape effects on the plastic strain localization in a friction stir weld of an aluminum-base alloy was performed. The presence of texture was found to give rise to pronounced mesoscale plastic strain localization.
An Efficient Pseudo-Inverse Solution to the Inverse Kinematic Problem for 6-Joint Manipulators
Directory of Open Access Journals (Sweden)
Stefano Chiaverini
1990-10-01
Full Text Available The use of the pseudo-inverse Jacobian matrix makes the solution of the inverse kinematic problem well-defined even at singular configurations of the robot arm, in the neighbourhood of a singularity, however, the computed solution often results in high joint velocities which may not be feasible to the real manipulator. Furthermore, the pseudo-inverse solution is computationally expensive, thus preventing real-time applications.
Inverse feasibility problems of the inverse maximum ﬂow problems
Indian Academy of Sciences (India)
Adrian Deaconu; Eleonor Ciurea
2013-04-01
A linear time method to decide if any inverse maximum ﬂow (denoted General Inverse Maximum Flow problems (IMFG)) problem has solution is deduced. If IMFG does not have solution, methods to transform IMFG into a feasible problem are presented. The methods consist of modifying as little as possible the restrictions to the variation of the bounds of the ﬂow. New inverse combinatorial optimization problems are introduced and solved.
Energy Technology Data Exchange (ETDEWEB)
Hughes, Ronny C.; McFeeters, Hana; Coates, Leighton; McFeeters, Robert L.
2014-10-15
The peptidyl-tRNA hydrolase enzyme from the pathogenic bacterium Pseudomonas aeruginosa (Pth; EC 3.1.1.29) has been cloned, expressed in Escherichia coli and crystallized for X-ray structural analysis. Suitable crystals were grown using the sitting-drop vapour-diffusion method after one week of incubation against a reservoir solution consisting of 20% polyethylene glycol 4000, 100 mM Tris pH 7.5, 10%(v/v) isopropyl alcohol. The crystals were used to obtain the three-dimensional structure of the native protein at 1.77 Å resolution. The structure was determined by molecular replacement of the crystallographic data processed in space group P6122 with unit-cell parameters a = b = 63.62,c = 155.20 Å, α = β = 90, γ = 120°. The asymmetric unit of the crystallographic lattice was composed of a single copy of the enzyme molecule with a 43% solvent fraction, corresponding to a Matthews coefficient of 2.43 Å3 Da-1. The crystallographic structure reported here will serve as the foundation for future structure-guided efforts towards the development of novel small-molecule inhibitors specific to bacterial Pths.
Diehl, Martin; Wicke, Marcel; Shanthraj, Pratheek; Roters, Franz; Brueckner-Foit, Angelika; Raabe, Dierk
2017-03-01
Various mechanisms such as anisotropic plastic flow, damage nucleation, and crack propagation govern the overall mechanical response of structural materials. Understanding how these mechanisms interact, i.e. if they amplify mutually or compete with each other, is an essential prerequisite for the design of improved alloys. This study shows—by using the free and open source software DAMASK (the Düsseldorf Advanced Material Simulation Kit)—how the coupling of crystal plasticity and phase field fracture methods can increase the understanding of the complex interplay between crystallographic orientation and the geometry of a void. To this end, crack initiation and propagation around an experimentally obtained pore with complex shape is investigated and compared to the situation of a simplified spherical void. Three different crystallographic orientations of the aluminum matrix hosting the defects are considered. It is shown that crack initiation and propagation depend in a non-trivial way on crystallographic orientation and its associated plastic behavior as well as on the shape of the pore.
The effect of magnetic annealing on crystallographic texture and magnetic properties of Fe-2.6% Si
Energy Technology Data Exchange (ETDEWEB)
Salih, M.Z., E-mail: mohammedzs2007@hotmail.com [Institut für Werkstoffkunde und Werkstofftechnik, TU Clausthal, Agricolastraße 6, D-38678 Clausthal-Zellerfeld (Germany); Uhlarz, M. [Dresden High Magnetic Field Laboratory (HLD), Helmholtz-Zentrum Dresden-Rossendorf, Bautzner Landstraße 400, D-01328 Dresden (Germany); Pyczak, F. [Instiute of Materials Research, Helmholtz-Zentrum Geesthacht, Max-Planck-Straße 1, D-21502 Geesthacht (Germany); Brokmeier, H.-G. [Institut für Werkstoffkunde und Werkstofftechnik, TU Clausthal, Agricolastraße 6, D-38678 Clausthal-Zellerfeld (Germany); Instiute of Materials Research, Helmholtz-Zentrum Geesthacht, Max-Planck-Straße 1, D-21502 Geesthacht (Germany); Weidenfeller, B. [Institut für Elektrochemie, Abteilung für Materialwissenschaft, Arnold-Sommerfeld-Straße 6, D-38678 Clausthal-Zellerfeld (Germany); Al-hamdany, N. [Institut für Werkstoffkunde und Werkstofftechnik, TU Clausthal, Agricolastraße 6, D-38678 Clausthal-Zellerfeld (Germany); Gan, W.M. [Instiute of Materials Research, Helmholtz-Zentrum Geesthacht, Max-Planck-Straße 1, D-21502 Geesthacht (Germany); Zhong, Z.Y. [Institut für Werkstoffkunde und Werkstofftechnik, TU Clausthal, Agricolastraße 6, D-38678 Clausthal-Zellerfeld (Germany); Schell, N. [Instiute of Materials Research, Helmholtz-Zentrum Geesthacht, Max-Planck-Straße 1, D-21502 Geesthacht (Germany)
2015-05-01
The effect of magnetic annealing on crystallographic texture, microstructure, defects density and magnetic properties of a Fe-2.6% Si steel has been analyzed. After two stage cold rolling (75% and 60% cold rolled) with intermediate annealing process at (600 °C/1 h) the sample annealed at 600 °C for one hour during which different magnetic field of 0, 7 and 14 T were applied has been investigated. The effect of defects density after cold rolling process on the recrystallization texture and magnetic properties was characterized. Heat treatments under a high external field of 14 T show a drastic improvement of the magnetic properties such as significantly increased permeability. Neutron diffraction measurements were preferred for measurement of the bulk sample texture so that sufficient grain statistics were obtained. Because of its small wavelength (0.05–0.2 Å) Synchrotron diffraction with high photon energy was used to evaluate the defects density by a modified Williamson–Hall plot. - Highlights: • We show the effect of the magnetic annealing after intermediate cold rolling on the crystallographic texture and magnetic properties. • Due the coarse grained we used Neutron diffraction for texture measurement. • We used hysteresis recorder to measure the magnetic properties. • The magnetic annealing leads to drastic improvements of the magnetic properties such as significantly increased permeability. • We show the effect of defect density on the crystallographic texture and magnetic properties.
Burton, Brett M; Tate, Jess D; Erem, Burak; Swenson, Darrell J; Wang, Dafang F; Steffen, Michael; Brooks, Dana H; van Dam, Peter M; Macleod, Rob S
2011-01-01
Computational modeling in electrocardiography often requires the examination of cardiac forward and inverse problems in order to non-invasively analyze physiological events that are otherwise inaccessible or unethical to explore. The study of these models can be performed in the open-source SCIRun problem solving environment developed at the Center for Integrative Biomedical Computing (CIBC). A new toolkit within SCIRun provides researchers with essential frameworks for constructing and manipulating electrocardiographic forward and inverse models in a highly efficient and interactive way. The toolkit contains sample networks, tutorials and documentation which direct users through SCIRun-specific approaches in the assembly and execution of these specific problems.
Successful management of recurrent puerperal uterine inversion
Directory of Open Access Journals (Sweden)
Bindu Nambisan
2016-10-01
Full Text Available The puerperal uterine inversion is a rare and severe complication occurring in the third stage of labour. The exact mechanisms are unclear. However, extrinsic factors such as prolonged labour, umbilical cord traction, oxytocic use etc. have been mentioned. Other intrinsic factors such as primiparity, uterine hypotonia, different placental localizations, fundal location of a myoma or short umbilical cord have also been reported. The diagnosis of uterine inversion is mainly made on the basis of clinical symptoms which include haemorrhage, shock and a strong pelvic pain. The immediate treatment of the uterine inversion is required. A case of 23 years old, second gravida with one previous spontaneous first trimester abortion, who had a full term normal vaginal delivery but while trying to deliver the placenta after confirmation of placental separation clinically, uterine inversion was diagnosed immediately and manual repositioning of uterus was done under general anaesthesia. On the 6 th post natal day, during the routine postnatal rounds, uterus was not palpable per abdomen and a local examination revealed a mass at the introitus. A diagnosis of grade 3 sub-acute inversion was made and she was taken up for exploratory laparotomy. Reinsertion was done according to the Huntington technique by placing clamps on the round ligament, near its insertion on the uterus, and applying traction upwards while the assistant exerted traction on the contra lateral way through the vagina. As persistent atonicity and diffuse oozing was noted multiple Cho sutures were put over the uterus. Patient had an uneventful postnatal period. This is a rare scenario where the same patient had an acute inversion initially followed by sub-acute inversion. [Int J Reprod Contracept Obstet Gynecol 2016; 5(10.000: 3619-3621
Crystallographic control on early stages of cataclasis in carbonate fault gouges
Demurtas, Matteo; Smith, Steven A. F.; Fondriest, Michele; Spagnuolo, Elena; Di Toro, Giulio
2017-04-01
Carbonates are a recurring lithology in most of active seismic areas worldwide, such as the Apennines (Italy). Here, typical fault products are gouges and cataclasites made of mixtures of carbonate minerals (i.e., calcite and dolomite) that occasionally exhibit a foliation. Natural fault gouges often contain minerals with strong anisotropies, such as cleavage surfaces in phyllosilicates and carbonates. Therefore, the understanding of the role of such anisotropies during shearing is important to develop realistic microphysical models of brittle fragmentation and grain size reduction. Here we present results of microstructural and coupled EDS-EBSD (Energy Dispersive Spectroscopy - Electron Backscattered Diffraction) analysis on mixtures (50/50wt%) of calcite-dolomite gouges deformed experimentally in a rotary shear apparatus (SHIVA, INGV-Rome) at room temperature under constant normal stress of 17.5 MPa and slip rates of 30 µm/s to 1 m/s. The EDS-EBSD analysis was focused on the gouge layer underlying the slip zone, which has been previously demonstrated to accommodate low finite shear strain during deformation. At all investigated slip rates, calcite develops a crystallographic preferred orientation (CPO) on the (0001) plane, with the c-axis inclined subparallel to the principal stress and the [-1-120] direction forming a girdle perpendicular to it. Texture strength typically increases with slip rate and appears not to be influenced by the presence of water or foliation development in the gouge during deformation. Misorientation analysis suggests twinning as the principal crystallographic active deformation mechanism. Instead, dolomite grains do not develop a CPO. Microfractures are closely spaced, mainly oriented subparallel to the principal stress and rarely exploit calcite twin planes. The latter typically occur at high angle with respect to fractures, are oriented consistently with the sense of shear and almost orthogonal to the principal stress. Calcite grains
Directory of Open Access Journals (Sweden)
Cheng-Hua Lee
2014-01-01
Full Text Available Metallamacromolecules offer opportunities to create structural diversity and interesting properties based on their unique frameworks and host-guest chemistry. Various types of assemblies can be created by the appropriate choice of the predesigned organic ligands containing various backbones and connectivity information and metal centers. These macrocyclic hosts contain a large and tunable hydrophobic inner cavity, which can be able selectively to recognize guest molecules. The goal of this highlight review is to describe the synthetic routes for the preparation of metallamacromolecules including stepwise and self-assembly strategies as well as their molecular recognition properties.
Roussel, P; Pérez, O; Labbé, P
2001-10-01
Phosphate tungsten bronzes have been shown to be conductors of low dimensionality. A review of the crystallographic and structural properties of this huge series of compounds is given here, corresponding to the present knowledge of the different X-ray studies and electron microscopy investigations. Three main families are described, monophosphate tungsten bronzes, Ax(PO2)4(WO3)2m, either with pentagonal tunnels (MPTBp) or with hexagonal tunnels (MPTBh), and diphosphate tungsten bronzes, Ax(P2O4)2(WO3)2m, mainly with hexagonal tunnels (DPTBh). The general aspect of these crystal structures may be described as a building of polyhedra sharing oxygen corners made of regular stacking of WO3-type slabs with a thickness function of m, joined by slices of tetrahedral PO4 phosphate or P2O7 diphosphate groups. The relations of the different slabs with respect to the basic perovskite structure are mentioned. The structural description is focused on the tilt phenomenon of the WO6 octahedra inside a slab of WO3-type. In this respect, a comparison with the different phases of the WO3 crystal structures is established. The various modes of tilting and the different possible connections between two adjacent WO3-type slabs involve a great variety of structures with different symmetries, as well as the existence of numerous twins in MPTBp's. Several phase transitions, with the appearance of diffuse scattering and modulation phenomena, were analysed by X-ray scattering measurements and through the temperature dependence of various physical properties for the MPTBp's. The role of the W displacements within the WO3-type slabs, in two modulated structures (m = 4 and m = 10), already solved, is discussed. Finally, the complexity of the structural aspects of DPTBh's is explained on the basis of the average structures which are the only ones solved.
Moeck, Peter; Čertik, Ondřej; Seipel, Bjoern; Groebner, Rebecca; Noice, Lori; Upreti, Girish; Fraundorf, Philip; Erni, Rolf; Browning, Nigel D.; Kiesow, Andreas; Jolivet, Jean-Pierre
2005-11-01
New needs to determine the crystallography of nanocrystals arise with the advent of science and engineering on the nanometer scale. Direct space high-resolution phase-contrast transmission electron microscopy (HRTEM) and atomic resolution Z-contrast scanning TEM (Z-STEM), when combined with tools for image-based nanocrystallography possess the capacity to meet these needs. This paper introduces such a tool, i.e. fringe fingerprinting in two dimensions (2D), for the identification of unknown nanocrystal phases and compares this method briefly to qualitative standard powder X-ray diffractometry (i.e. spatial frequency fingerprinting). Free-access crystallographic databases are also discussed because the whole fingerprinting concept is only viable if there are comprehensive databases to support the identification of an unknown nanocrystal phase. This discussion provides the rationale for our ongoing development of a dedicated free-access Nano-Crystallography Database (NCD) that contains comprehensive information on both nanocrystal structures and morphologies. The current status of the NCD project and plans for its future developments are briefly outlined. Although feasible in contemporary HRTEMs and Z-STEMs, fringe fingerprinting in 2D (and image-based nanocrystallography in general) will become much more viable with the increased availability of aberration-corrected transmission electron microscopes. When the image acquisition and interpretation are, in addition, automated in such microscopes, fringe fingerprinting in 2D will be able to compete with powder X-ray diffraction for the identification of unknown nanocrystal phases on a routine basis. Since it possesses a range of advantages over powder X-ray diffractometry, e.g., fringe fingerprint plots contain much more information for the identification of an unknown crystal phase, fringe fingerprinting in 2D may then capture a significant part of the nanocrystal metrology market.
Moya Riffo, A.; Vicente Alvarez, M. A.; Santisteban, J. R.; Vizcaino, P.; Limandri, S.; Daymond, M. R.; Kerr, D.; Okasinski, J.; Almer, J.; Vogel, S. C.
2017-05-01
This work presents a detailed characterization of the microstructural and crystallographic texture changes observed in the transition region in a weld between two Zircaloy-4 cold rolled and recrystallized plates. The microstructural study was performed by optical microscopy under polarized light and scanning electron microscopy (SEM). Texture changes were characterized at different lengthscales: in the micrometric size, orientation imaging maps (OIM) were constructed by electron backscatter diffraction (EBSD), in the millimetre scale, high energy XRD experiments were done at the Advanced Photon Source (USA) and compared to neutron diffraction texture determinations performed in the HIPPO instrument at Los Alamos National Laboratory. In the heat affected zone (HAZ) we observed the development of Widmanstätten microstructures, typical of the α(hcp) to β(bcc) phase transformation. Associated with these changes a rotation of the c-poles is found in the HAZ and fusion zone. While the base material shows the typical texture of a cold rolled plate, with their c-poles pointing 35° apart from the normal direction of the plate in the normal-transversal line, in the HAZ, c-poles align along the transversal direction of the plate and then re-orient along different directions, all of these changes occurring within a lengthscale in the order of mm. The evolution of texture in this narrow region was captured by both OIM and XRD, and is consistent with previous measurements done by Neutron Diffraction in the HIPPO diffractometer at Los Alamos National Laboratory, USA. The microstructural and texture changes along the HAZ were interpreted as arising due to the effect of differences in the cooling rate and β grain size on the progress of the different α variants during transformation. Fast cooling rates and large β grains are associated to weak variant selection during the β->α transformation, while slow cooling rates and fine β grains result in strong variant selection.
Institute of Scientific and Technical Information of China (English)
Yanfeng Zhang; Xiaoli Gao; Yi Zheng; R. Michae; Garavito
2011-01-01
Succinic semialdehyde reductase (SSAR) is an important enzyme involved in γ-aminobutyrate (GABA) metabolism.By converting succinic semialdehyde (SSA) to γ-hydroxybutyrate (GHB),the SSAR facilitates an alternative pathway for GABA degradation.In this study,we identified SSARs from Geobacter sulfurreducens and Geobacter metallireducens (GsSSAR and GmSSAR,respectively).The enzymes were over-expressed in Escherichia coil and purified to near homogeneity.Both GsSSAR and GmSSAR showed the activity of reducing SSA using nicotinamide adenine dinucleotide phosphate as a co-factor.The oligomeric sizes of GsSSAR and GmSSAR,as determined by analytical size exclusion chromatography,suggest that the enzymes presumably exist as tetramers in solution.The recombinant GsSSAR and GmSSAR crystallized in the presence of NADP+,and the resulting crystals diffracted to 1.89 (A) (GsSSAR) and 2.25 (A)(GmSSAR) resolution.The GsSSAR and GmSSAR crystals belong to the space groups P21221 (a =99.61 (A),b =147.49 (A),c =182.47 A) and P1 (a =75.97 (A) b =79.14 (A) c =95.47 (A),α =82.15°,β =88.80°,γ=87.66°),respectively.Preliminary crystallographic data analysis suggests the presence of eight protein monomers in the asymmetric units for both GsSSAR and GmSSAR.
Baek, Seung Bin; Moon, Dohyun; Graf, Robert; Cho, Woo Jong; Park, Sung Woo; Yoon, Tae-Ung; Cho, Seung Joo; Hwang, In-Chul; Bae, Youn-Sang; Spiess, Hans W; Lee, Hee Cheon; Kim, Kwang S
2015-11-17
Crystallographic observation of adsorbed gas molecules is a highly difficult task due to their rapid motion. Here, we report the in situ single-crystal and synchrotron powder X-ray observations of reversible CO2 sorption processes in an apparently nonporous organic crystal under varying pressures at high temperatures. The host material is formed by hydrogen bond network between 1,3,5-tris-(4-carboxyphenyl)benzene (H3BTB) and N,N-dimethylformamide (DMF) and by π-π stacking between the H3BTB moieties. The material can be viewed as a well-ordered array of cages, which are tight packed with each other so that the cages are inaccessible from outside. Thus, the host is practically nonporous. Despite the absence of permanent pathways connecting the empty cages, they are permeable to CO2 at high temperatures due to thermally activated molecular gating, and the weakly confined CO2 molecules in the cages allow direct detection by in situ single-crystal X-ray diffraction at 323 K. Variable-temperature in situ synchrotron powder X-ray diffraction studies also show that the CO2 sorption is reversible and driven by temperature increase. Solid-state magic angle spinning NMR defines the interactions of CO2 with the organic framework and dynamic motion of CO2 in cages. The reversible sorption is attributed to the dynamic motion of the DMF molecules combined with the axial motions/angular fluctuations of CO2 (a series of transient opening/closing of compartments enabling CO2 molecule passage), as revealed from NMR and simulations. This temperature-driven transient molecular gating can store gaseous molecules in ordered arrays toward unique collective properties and release them for ready use.
Energy Technology Data Exchange (ETDEWEB)
Zhang, Yanfeng; Gao, Xiaoli; Zheng, Yi; Garavito, R. Michael (MSU)
2012-04-30
Succinic semialdehyde reductase (SSAR) is an important enzyme involved in {gamma}-aminobutyrate (GABA) metabolism. By converting succinic semialdehyde (SSA) to {gamma}-hydroxybutyrate (GHB), the SSAR facilitates an alternative pathway for GABA degradation. In this study, we identified SSARs from Geobacter sulfurreducens and Geobacter metallireducens (GsSSAR and GmSSAR, respectively). The enzymes were over-expressed in Escherichia coli and purified to near homogeneity. Both GsSSAR and GmSSAR showed the activity of reducing SSA using nicotinamide adenine dinucleotide phosphate as a co-factor. The oligomeric sizes of GsSSAR and GmSSAR, as determined by analytical size exclusion chromatography, suggest that the enzymes presumably exist as tetramers in solution. The recombinant GsSSAR and GmSSAR crystallized in the presence of NADP{sup +}, and the resulting crystals diffracted to 1.89 {angstrom} (GsSSAR) and 2.25 {angstrom} (GmSSAR) resolution. The GsSSAR and GmSSAR crystals belong to the space groups P2{sub 1}22{sub 1} (a = 99.61 {angstrom}, b = 147.49 {angstrom}, c = 182.47 {angstrom}) and P1 (a = 75.97 {angstrom}, b = 79.14 {angstrom}, c = 95.47 {angstrom}, {alpha} = 82.15{sup o}, {beta} = 88.80{sup o}, {gamma} = 87.66{sup o}), respectively. Preliminary crystallographic data analysis suggests the presence of eight protein monomers in the asymmetric units for both GsSSAR and GmSSAR.
Kim, Han-Woo; Ishikawa, Kazuhiko
2011-07-15
A hyperthermophilic membrane-related β-1,4-endoglucanase (family 5, cellulase) of the archaeon Pyrococcus horikoshii was found to be capable of hydrolysing cellulose at high temperatures. The hyperthermophilic cellulase has promise for applications in biomass utilization. To clarify its detailed function, we determined the crystal structures of mutants of the enzyme in complex with either the substrate or product ligands. We were able to resolve different kinds of complex structures at 1.65-2.01 Å (1 Å=0.1 nm). The structural analysis of various mutant enzymes yielded a sequence of crystallographic snapshots, which could be used to explain the catalytic process of the enzyme. The substrate position is fixed by the alignment of one cellobiose unit between the two aromatic amino acid residues at subsites +1 and +2. During the enzyme reaction, the glucose structure of cellulose substrates is distorted at subsite -1, and the β-1,4-glucoside bond between glucose moieties is twisted between subsites -1 and +1. Subsite -2 specifically recognizes the glucose residue, but recognition by subsites +1 and +2 is loose during the enzyme reaction. This type of recognition is important for creation of the distorted boat form of the substrate at subsite -1. A rare enzyme-substrate complex was observed within the low-activity mutant Y299F, which suggested the existence of a trapped ligand structure before the formation by covalent bonding of the proposed intermediate structure. Analysis of the enzyme-substrate structure suggested that an incoming water molecule, essential for hydrolysis during the retention process, might be introduced to the cleavage position after the cellobiose product at subsites +1 and +2 was released from the active site.
Energy Technology Data Exchange (ETDEWEB)
Sharma, A.D., E-mail: ads.hpu@gmail.com [Department of Physics, Himachal Pradesh University, Shimla 171005 (India); Sharma, A.K. [Terminal Ballistics Research Laboratory, Chandigarh 160030 (India); Thakur, N. [Department of Physics, Himachal Pradesh University, Shimla 171005 (India)
2014-06-01
Highlights: • Measurement of detonation velocity and compaction of powder are achieved together. • A plastic explosive detonation results into dense compacts without grain-growth. • We have studied crystallographic, micromechanical and microstructural features. • The results show no segregation within the compacts. • Density (98%), microhardness (470 ± 3)H{sub v}, microstrain (0.3%), UTS (806 MPa) are obtained. - Abstract: Dynamic consolidation of IN718 superalloy powder without grain-growth and negligible density gradient is accomplished through explosively generated shock wave loading. The compaction of powder and measurement of detonation velocity are achieved successfully in a single-shot experiment by employing instrumented detonics. A plastic explosive having a detonation velocity of the order of 7.1 km/s in a direct proximity with superalloy powder is used for the consolidation process. The compacted specimens are examined for structural, microstructure and mechanical characteristics. X-ray diffraction (XRD) study suggests intact crystalline structure of the compacts. A small micro-strain (0.26%) is observed by using Williamson–Hall method. Wavelength dispersive spectroscopy indicates no segregation within the shock processed superalloy compacted specimens. The monoliths investigated for fractography by using field emission scanning electron microscopy (FE-SEM) show original dendritic structure accompanied by re-solidified molten regions across the interparticle boundaries. Depth-sensing indentations (at 1.96 N) on compacted specimens show excellent micro-hardness of the order of (470 ± 3)H{sub v}. Tensile and compressive strengths of the superalloy monolith are observed to be 806 and 822 MPa, respectively.
Energy Technology Data Exchange (ETDEWEB)
Riffo, A. Moya; Alvarez, M.A.Vicente; Santisteban, J R; Vizcaino, P; Limandri, S.; Daymond, M. R.; Kerr, D.; Vogel, S C; Almer, J.; Okasinski, J.
2017-02-08
This study presents a detailed characterization of the microstructural and crystallographic texture changes observed in the transition region in a weld between two Zircaloy-4 cold rolled and recrystallized plates. The microstructural study was performed by optical microscopy under polarized light and scanning electron microscopy (SEM). Texture changes were characterized at different lengthscales: in the micrometric size, orientation imaging maps (OIM) were constructed by electron backscatter diffraction (EBSD), in the millimetre scale, high energy XRD experiments were done at the Advanced Photon Source (USA) and compared to neutron diffraction texture determinations performed in the HIPPO instrument at Los Alamos National Laboratory. In the heat affected zone (HAZ) we observed the development of Widmanstätten microstructures, typical of the α(hcp) to β(bcc) phase transformation. Associated with these changes a rotation of the c-poles is found in the HAZ and fusion zone. While the base material shows the typical texture of a cold rolled plate, with their c-poles pointing 35° apart from the normal direction of the plate in the normal-transversal line, in the HAZ, c-poles align along the transversal direction of the plate and then re-orient along different directions, all of these changes occurring within a lengthscale in the order of mm. The evolution of texture in this narrow region was captured by both OIM and XRD, and is consistent with previous measurements done by Neutron Diffraction in the HIPPO diffractometer at Los Alamos National Laboratory, USA. The microstructural and texture changes along the HAZ were interpreted as arising due to the effect of differences in the cooling rate and β grain size on the progress of the different α variants during transformation. Fast cooling rates and large β grains are associated to weak variant selection during the β–>α transformation, while slow cooling rates and fine β grains result in strong
Purwar, Namrta
Biomolecules play an essential role in performing the necessary functions for life. The goal of this thesis is to contribute to an understanding of how biological systems work on the molecular level. We used two biological systems, beef liver catalase (BLC) and photoactive yellow protein (PYP). BLC is a metalloprotein that protects living cells from the harmful effects of reactive oxygen species by converting H2O2 into water and oxygen. By binding nitric oxide (NO) to the catalase, a complex was generated that mimics the Cat-H2O2 adduct, a crucial intermediate in the reaction promoted by the catalase. The Cat-NO complex is obtained by using a convenient NO generator (1-(N,N-diethylamino)diazen-1-ium-1,2-diolate). Concentrations up to 100˜200 mM are reached by using a specially designed glass cavity. With this glass apparatus and DEANO, sufficient NO occupation is achieved and structure determination of the catalase with NO bound to the heme iron becomes possible. Structural changes upon NO binding are minute. NO has a slightly bent geometry with respect to the heme normal, which results in a substantial overlap of the NO orbitals with the iron-porphyrin molecular orbitals. From the structure of the iron-NO complex, conclusions on the electronic properties of the heme iron can be drawn that ultimately lead to an insight into the catalytic properties of this enzyme. Enzyme kinetics is affected by additional parameters such as temperature and pH. Additionally, in crystallography, the absorbed X-ray dose may impair protein function. To address the effect of these parameters, we performed time-resolved crystallographic experiments on a model system, PYP. By collecting multiple time-series on PYP at increasing X-ray dose levels, we determined a kinetic dose limit up to which kinetically meaningful X-ray data sets can be collected. From this, we conclude that comprehensive time-series spanning up to 12 orders of magnitude in time can be collected from a single PYP
Basement structures over Rio Grande Rise from gravity inversion
Constantino, Renata Regina; Hackspacher, Peter Christian; de Souza, Iata Anderson; Lima Costa, Iago Sousa
2017-04-01
The basement depth in the Rio Grande Rise (RGR), South Atlantic, is estimated from combining gravity data obtained from satellite altimetry, marine surveys, bathymetry, sediment thickness and crustal thickness information. We formulate a crustal model of the region by inverse gravity modeling. The effect of the sediment layer is evaluated using the global sediment thickness model of National Oceanic and Atmospheric Administration (NOAA) and fitting the sediment compaction model to observed density values from Deep Sea Drilling Project (DSDP) reports. The Global Relief Model ETOPO1 and constraining data from seismic interpretation on crustal thickness are integrated in the inversion process. The modeled Moho depth values vary between 6 and 27 km over the area, being thicker under the RGR and also in the direction of São Paulo Plateau. The inversion for the gravity-equivalent basement topography is applied to gravity residual data, which is free from the gravity effect of sediments and from the gravity effect of the estimated Moho interface. We find several short-wavelengths structures not present in the bathymetry data. Our model shows a rift crossing the entire Rio Grande Rise deeper than previously presented in literature, with depths up to 5 km in the East Rio Grande Rise (ERGR) and deeper in the West Rio Grande Rise (WRGR), reaching 6.4 km. An interesting NS structure that goes from 34°S and extends through de São Paulo Ridge may be related to the South Atlantic Opening and could reveal an extinct spreading center.
Unwrapped phase inversion with an exponential damping
Choi, Yun Seok
2015-07-28
Full-waveform inversion (FWI) suffers from the phase wrapping (cycle skipping) problem when the frequency of data is not low enough. Unless we obtain a good initial velocity model, the phase wrapping problem in FWI causes a result corresponding to a local minimum, usually far away from the true solution, especially at depth. Thus, we have developed an inversion algorithm based on a space-domain unwrapped phase, and we also used exponential damping to mitigate the nonlinearity associated with the reflections. We construct the 2D phase residual map, which usually contains the wrapping discontinuities, especially if the model is complex and the frequency is high. We then unwrap the phase map and remove these cycle-based jumps. However, if the phase map has several residues, the unwrapping process becomes very complicated. We apply a strong exponential damping to the wavefield to eliminate much of the residues in the phase map, thus making the unwrapping process simple. We finally invert the unwrapped phases using the back-propagation algorithm to calculate the gradient. We progressively reduce the damping factor to obtain a high-resolution image. Numerical examples determined that the unwrapped phase inversion with a strong exponential damping generated convergent long-wavelength updates without low-frequency information. This model can be used as a good starting model for a subsequent inversion with a reduced damping, eventually leading to conventional waveform inversion.
Multiscattering inversion for low-model wavenumbers
Alkhalifah, Tariq Ali
2016-09-21
A successful full-waveform inversion implementation updates the low-wavenumber model components first for a proper description of the wavefield propagation and slowly adds the high wavenumber potentially scattering parts of the model. The low-wavenumber components can be extracted from the transmission parts of the recorded wavefield emanating directly from the source or the transmission parts from the single- or double-scattered wavefield computed from a predicted scatter field acting as secondary sources.We use a combined inversion of data modeled from the source and those corresponding to single and double scattering to update the velocity model and the component of the velocity (perturbation) responsible for the single and double scattering. The combined inversion helps us access most of the potential model wavenumber information that may be embedded in the data. A scattering-angle filter is used to divide the gradient of the combined inversion, so initially the high-wavenumber (low-scattering-angle) components of the gradient are directed to the perturbation model and the low-wavenumber (highscattering- angle) components are directed to the velocity model. As our background velocity matures, the scatteringangle divide is slowly lowered to allow for more of the higher wavenumbers to contribute the velocity model. Synthetic examples including the Marmousi model are used to demonstrate the additional illumination and improved velocity inversion obtained when including multiscattered energy. © 2016 Society of Exploration Geophysicists.
Speaker independent acoustic-to-articulatory inversion
Ji, An
Acoustic-to-articulatory inversion, the determination of articulatory parameters from acoustic signals, is a difficult but important problem for many speech processing applications, such as automatic speech recognition (ASR) and computer aided pronunciation training (CAPT). In recent years, several approaches have been successfully implemented for speaker dependent models with parallel acoustic and kinematic training data. However, in many practical applications inversion is needed for new speakers for whom no articulatory data is available. In order to address this problem, this dissertation introduces a novel speaker adaptation approach called Parallel Reference Speaker Weighting (PRSW), based on parallel acoustic and articulatory Hidden Markov Models (HMM). This approach uses a robust normalized articulatory space and palate referenced articulatory features combined with speaker-weighted adaptation to form an inversion mapping for new speakers that can accurately estimate articulatory trajectories. The proposed PRSW method is evaluated on the newly collected Marquette electromagnetic articulography -- Mandarin Accented English (EMA-MAE) corpus using 20 native English speakers. Cross-speaker inversion results show that given a good selection of reference speakers with consistent acoustic and articulatory patterns, the PRSW approach gives good speaker independent inversion performance even without kinematic training data.
Inversion concept of the origin of life.
Kompanichenko, V N
2012-06-01
The essence of the inversion concept of the origin of life can be narrowed down to the following theses: 1) thermodynamic inversion is the key transformation of prebiotic microsystems leading to their transition into primary forms of life; 2) this transformation might occur only in the microsystems oscillating around the bifurcation point under far-from-equilibrium conditions. The transformation consists in the inversion of the balance "free energy contribution / entropy contribution", from negative to positive values. At the inversion moment the microsystem radically reorganizes in accordance with the new negentropy (i.e. biological) way of organization. According to this approach, the origin-of-life process on the early Earth took place in the fluctuating hydrothermal medium. The process occurred in two successive stages: a) spontaneous self-assembly of initial three-dimensional prebiotic microsystems composed mainly of hydrocarbons, lipids and simple amino acids, or their precursors, within the temperature interval of 100-300°C (prebiotic stage); b) non-spontaneous synthesis of sugars, ATP and nucleic acids started at the inversion moment under the temperature 70-100°C (biotic stage). Macro- and microfluctuations of thermodynamic and physico-chemical parameters able to sustain this way of chemical conversion have been detected in several contemporary hydrothermal systems. A minimal self-sufficient unit of life on the early Earth was a community of simplest microorganisms (not a separate microorganism).
Varying prior information in Bayesian inversion
Walker, Matthew; Curtis, Andrew
2014-06-01
Bayes' rule is used to combine likelihood and prior probability distributions. The former represents knowledge derived from new data, the latter represents pre-existing knowledge; the Bayesian combination is the so-called posterior distribution, representing the resultant new state of knowledge. While varying the likelihood due to differing data observations is common, there are also situations where the prior distribution must be changed or replaced repeatedly. For example, in mixture density neural network (MDN) inversion, using current methods the neural network employed for inversion needs to be retrained every time prior information changes. We develop a method of prior replacement to vary the prior without re-training the network. Thus the efficiency of MDN inversions can be increased, typically by orders of magnitude when applied to geophysical problems. We demonstrate this for the inversion of seismic attributes in a synthetic subsurface geological reservoir model. We also present results which suggest that prior replacement can be used to control the statistical properties (such as variance) of the final estimate of the posterior in more general (e.g., Monte Carlo based) inverse problem solutions.
QCD-instantons and conformal inversion symmetry
Energy Technology Data Exchange (ETDEWEB)
Klammer, D.
2006-07-15
Instantons are an essential and non-perturbative part of Quantum Chromodynamics, the theory of strong interactions. One of the most relevant quantities in the instanton calculus is the instanton-size distribution, which can be described on the one hand within the framework of instanton perturbation theory and on the other hand investigated numerically by means of lattice computations. A rapid onset of a drastic discrepancy between these respective results indicates that the underlying physics is not yet well understood. In this work we investigate the appealing possibility of a symmetry under conformal inversion of space-time leading to this deviation. The motivation being that the lattice data seem to be invariant under an inversion of the instanton size. Since the instanton solution of a given size turns into an anti-instanton solution having an inverted size under conformal inversion of space-time, we ask in a first investigation, whether this property is transferred to the quantum level. In order to introduce a new scale, which is indicated by the lattice data and corresponds to the average instanton size as inversion radius, we project the instanton calculus onto the four-dimensional surface of a five-dimensional sphere via stereographic projection. The radius of this sphere is associated with the average instanton size. The result for the instanton size-distribution projected onto the sphere agrees surprisingly well with the lattice data at qualitative level. The resulting symmetry under an inversion of the instanton size is almost perfect. (orig.)
Cheng, Jin; Hon, Yiu-Chung; Seo, Jin Keun; Yamamoto, Masahiro
2005-01-01
The Second International Conference on Inverse Problems: Recent Theoretical Developments and Numerical Approaches was held at Fudan University, Shanghai from 16-21 June 2004. The first conference in this series was held at the City University of Hong Kong in January 2002 and it was agreed to hold the conference once every two years in a Pan-Pacific Asian country. The next conference is scheduled to be held at Hokkaido University, Sapporo, Japan in July 2006. The purpose of this series of biennial conferences is to establish and develop constant international collaboration, especially among the Pan-Pacific Asian countries. In recent decades, interest in inverse problems has been flourishing all over the globe because of both the theoretical interest and practical requirements. In particular, in Asian countries, one is witnessing remarkable new trends of research in inverse problems as well as the participation of many young talents. Considering these trends, the second conference was organized with the chairperson Professor Li Tat-tsien (Fudan University), in order to provide forums for developing research cooperation and to promote activities in the field of inverse problems. Because solutions to inverse problems are needed in various applied fields, we entertained a total of 92 participants at the second conference and arranged various talks which ranged from mathematical analyses to solutions of concrete inverse problems in the real world. This volume contains 18 selected papers, all of which have undergone peer review. The 18 papers are classified as follows: Surveys: four papers give reviews of specific inverse problems. Theoretical aspects: six papers investigate the uniqueness, stability, and reconstruction schemes. Numerical methods: four papers devise new numerical methods and their applications to inverse problems. Solutions to applied inverse problems: four papers discuss concrete inverse problems such as scattering problems and inverse problems in
Humanoid Walking Robot: Modeling, Inverse Dynamics, and Gain Scheduling Control
Directory of Open Access Journals (Sweden)
Elvedin Kljuno
2010-01-01
Full Text Available This article presents reference-model-based control design for a 10 degree-of-freedom bipedal walking robot, using nonlinear gain scheduling. The main goal is to show concentrated mass models can be used for prediction of the required joint torques for a bipedal walking robot. Relatively complicated architecture, high DOF, and balancing requirements make the control task of these robots difficult. Although linear control techniques can be used to control bipedal robots, nonlinear control is necessary for better performance. The emphasis of this work is to show that the reference model can be a bipedal walking model with concentrated mass at the center of gravity, which removes the problems related to design of a pseudo-inverse system. Another significance of this approach is the reduced calculation requirements due to the simplified procedure of nominal joint torques calculation. Kinematic and dynamic analysis is discussed including results for joint torques and ground force necessary to implement a prescribed walking motion. This analysis is accompanied by a comparison with experimental data. An inverse plant and a tracking error linearization-based controller design approach is described. We propose a novel combination of a nonlinear gain scheduling with a concentrated mass model for the MIMO bipedal robot system.
On the Block Independence in G-Inverse and Reflexive Inner Inverse of A Partitioned Matrix
Institute of Scientific and Technical Information of China (English)
Yong Hui LIU; Mu Sheng WEI
2007-01-01
By applying the multiple quotient singular value decomposition QQQQQ-SVD, we study the block independence in g-inverse and reflexive inner inverse of 2×2 partitioned matrices, and prove a conjecture in [YijuWang,SIAM J. Matrix Anal. Appl., 19(2), 407-415(1998)].
Energy Technology Data Exchange (ETDEWEB)
Yao, Jie, E-mail: yjie2@uh.edu [Department of Mechanical Engineering, University of Houston, Houston, Texas 77204 (United States); Lesage, Anne-Cécile; Hussain, Fazle [Department of Mechanical Engineering, Texas Tech University, Lubbock, Texas 79409 (United States); Bodmann, Bernhard G. [Department of Mathematics, University of Houston, Houston, Texas 77204 (United States); Kouri, Donald J. [Department of Physics, University of Houston, Houston, Texas 77204 (United States)
2014-12-15
The reversion of the Born-Neumann series of the Lippmann-Schwinger equation is one of the standard ways to solve the inverse acoustic scattering problem. One limitation of the current inversion methods based on the reversion of the Born-Neumann series is that the velocity potential should have compact support. However, this assumption cannot be satisfied in certain cases, especially in seismic inversion. Based on the idea of distorted wave scattering, we explore an inverse scattering method for velocity potentials without compact support. The strategy is to decompose the actual medium as a known single interface reference medium, which has the same asymptotic form as the actual medium and a perturbative scattering potential with compact support. After introducing the method to calculate the Green’s function for the known reference potential, the inverse scattering series and Volterra inverse scattering series are derived for the perturbative potential. Analytical and numerical examples demonstrate the feasibility and effectiveness of this method. Besides, to ensure stability of the numerical computation, the Lanczos averaging method is employed as a filter to reduce the Gibbs oscillations for the truncated discrete inverse Fourier transform of each order. Our method provides a rigorous mathematical framework for inverse acoustic scattering with a non-compact support velocity potential.
Ramig, Keith; Subramaniam, Gopal; Karimi, Sasan; Szalda, David J; Ko, Allen; Lam, Aaron; Li, Jeffrey; Coaderaj, Ani; Cavdar, Leyla; Bogdan, Lukasz; Kwon, Kitae; Greer, Edyta M
2016-04-15
A series of 2,4-disubstituted 1H-1-benzazepines, 2a-d, 4, and 6, were studied, varying both the substituents at C2 and C4 and at the nitrogen atom. The conformational inversion (ring-flip) and nitrogen-atom inversion (N-inversion) energetics were studied by variable-temperature NMR spectroscopy and computations. The steric bulk of the nitrogen-atom substituent was found to affect both the conformation of the azepine ring and the geometry around the nitrogen atom. Also affected were the Gibbs free energy barriers for the ring-flip and the N-inversion. When the nitrogen-atom substituent was alkyl, as in 2a-c, the geometry of the nitrogen atom was nearly planar and the azepine ring was highly puckered; the result was a relatively high-energy barrier to ring-flip and a low barrier to N-inversion. Conversely, when the nitrogen-atom substituent was a hydrogen atom, as in 2d, 4, and 6, the nitrogen atom was significantly pyramidalized and the azepine ring was less puckered; the result here was a relatively high energy barrier to N-inversion and a low barrier to ring-flip. In these N-unsubstituted compounds, it was found computationally that the lowest-energy stereodynamic process was ring-flip coupled with N-inversion, as N-inversion alone had a much higher energy barrier.
Photonic hyperuniform networks by silicon double inversion of polymer templates
Muller, Nicolas; Marichy, Catherine; Scheffold, Frank
2016-01-01
Hyperuniform disordered networks belong to a peculiar class of structured materials predicted to possess partial and complete photonic bandgaps for relatively moderate refractive index contrasts. The practical realization of such photonic designer materials is challenging however, as it requires control over a multi-step fabcrication process on optical length scales. Here we report the direct-laser writing of hyperuniform polymeric templates followed by a silicon double inversion procedure leading to high quality network structures made of polycrystalline silicon. We observe a pronounced gap in the shortwave infrared centered at a wavelength of $\\lambda_{\\text{Gap}}\\simeq $ 2.5 $\\mu$m, in nearly quantitative agreement with numerical simulations. In the experiments the typical structural length scale of the seed pattern can be varied between 2 $\\mu$m and 1.54 $\\mu$m leading to a blue-shift of the gap accompanied by an increase of the silicon volume filling fraction.
Random weighting error estimation for the inversion result of finite-fault rupture history
Ai, Yin-Shuang; Zheng, Tian-Yu; He, Yu-Mei
1999-07-01
Since the non-unique solution exists in the inversion for finite-fault rupture history, the random weighting method has been used to estimate error of the inversion results in this paper. The resolution distributions of slip amplitude, rake, rupture time and rise time on the finite fault were deduced quantitatively by model calculation. By using the random weighting method, the inversion results of Taiwan Strait earthquake and Myanmar-China boundary earthquake show that the parameters related to the rupture centers of two events have the highest resolution, and the solution are the most reliable; otherwise the resolution of the slip amplitudes and rise time on the finite-fault boundary is low.
The Inverse 1-Median Problem on Tree Networks with Variable Real Edge Lengths
Directory of Open Access Journals (Sweden)
Longshu Wu
2013-01-01
Full Text Available Location problems exist in the real world and they mainly deal with finding optimal locations for facilities in a network, such as net servers, hospitals, and shopping centers. The inverse location problem is also often met in practice and has been intensively investigated in the literature. As a typical inverse location problem, the inverse 1-median problem on tree networks with variable real edge lengths is discussed in this paper, which is to modify the edge lengths at minimum total cost such that a given vertex becomes a 1-median of the tree network with respect to the new edge lengths. First, this problem is shown to be solvable in linear time with variable nonnegative edge lengths. For the case when negative edge lengths are allowable, the NP-hardness is proved under Hamming distance, and strongly polynomial time algorithms are presented under l1 and l∞ norms, respectively.
Sparse nonlinear inverse imaging for shot count reduction in inverse lithography.
Wu, Xiaofei; Liu, Shiyuan; Lv, Wen; Lam, Edmund Y
2015-10-19
Inverse lithography technique (ILT) is significant to reduce the feature size of ArF optical lithography due to its strong ability to overcome the optical proximity effect. A critical issue for inverse lithography is the complex curvilinear patterns produced, which are very costly to write due to the large number of shots needed with the current variable shape beam (VSB) writers. In this paper, we devise an inverse lithography method to reduce the shot count by incorporating a model-based fracturing (MBF) in the optimization. The MBF is formulated as a sparse nonlinear inverse imaging problem based on representing the mask as a linear combination of shots followed by a threshold function. The problem is approached with a Gauss-Newton algorithm, which is adapted to promote sparsity of the solution, corresponding to the reduction of the shot count. Simulations of inverse lithography are performed on several test cases, and results demonstrate reduced shot count of the resulting mask.
Children's Understanding of the Arithmetic Concepts of Inversion and Associativity
Robinson, Katherine M.; Ninowski, Jerilyn E.; Gray, Melissa L.
2006-01-01
Previous studies have shown that even preschoolers can solve inversion problems of the form a + b - b by using the knowledge that addition and subtraction are inverse operations. In this study, a new type of inversion problem of the form d x e [divided by] e was also examined. Grade 6 and 8 students solved inversion problems of both types as well…
Oil core microcapsules by inverse gelation technique.
Martins, Evandro; Renard, Denis; Davy, Joëlle; Marquis, Mélanie; Poncelet, Denis
2015-01-01
A promising technique for oil encapsulation in Ca-alginate capsules by inverse gelation was proposed by Abang et al. This method consists of emulsifying calcium chloride solution in oil and then adding it dropwise in an alginate solution to produce Ca-alginate capsules. Spherical capsules with diameters around 3 mm were produced by this technique, however the production of smaller capsules was not demonstrated. The objective of this study is to propose a new method of oil encapsulation in a Ca-alginate membrane by inverse gelation. The optimisation of the method leads to microcapsules with diameters around 500 μm. In a search of microcapsules with improved diffusion characteristics, the size reduction is an essential factor to broaden the applications in food, cosmetics and pharmaceuticals areas. This work contributes to a better understanding of the inverse gelation technique and allows the production of microcapsules with a well-defined shell-core structure.
Fast inversion of solar Ca II spectra
Beck, C; Rezaei, R; Louis, R E
2014-01-01
We present a fast (<< 1 s per profile) inversion code for solar Ca II lines. The code uses an archive of spectra that are synthesized prior to the inversion under the assumption of local thermodynamic equilibrium (LTE). We show that it can be successfully applied to spectrograph data or more sparsely sampled spectra from two-dimensional spectrometers. From a comparison to a non-LTE inversion of the same set of spectra, we derive a first-order non-LTE correction to the temperature stratifications derived in the LTE approach. The correction factor is close to unity up to log tau ~ -3 and increases to values of 2.5 and 4 at log tau = -6 in the quiet Sun and the umbra, respectively.
Probabilistic inversion for chicken processing lines
Energy Technology Data Exchange (ETDEWEB)
Cooke, Roger M. [Department of Mathematics, Delft University of Technology, Delft (Netherlands)]. E-mail: r.m.cooke@ewi.tudelft.nl; Nauta, Maarten [Microbiological Laboratory for Health Protection RIVM, Bilthoven (Netherlands); Havelaar, Arie H. [Microbiological Laboratory for Health Protection RIVM, Bilthoven (Netherlands); Fels, Ine van der [Microbiological Laboratory for Health Protection RIVM, Bilthoven (Netherlands)
2006-10-15
We discuss an application of probabilistic inversion techniques to a model of campylobacter transmission in chicken processing lines. Such techniques are indicated when we wish to quantify a model which is new and perhaps unfamiliar to the expert community. In this case there are no measurements for estimating model parameters, and experts are typically unable to give a considered judgment. In such cases, experts are asked to quantify their uncertainty regarding variables which can be predicted by the model. The experts' distributions (after combination) are then pulled back onto the parameter space of the model, a process termed 'probabilistic inversion'. This study illustrates two such techniques, iterative proportional fitting (IPF) and PARmeter fitting for uncertain models (PARFUM). In addition, we illustrate how expert judgement on predicted observable quantities in combination with probabilistic inversion may be used for model validation and/or model criticism.
Error handling strategies in multiphase inverse modeling
Energy Technology Data Exchange (ETDEWEB)
Finsterle, S.; Zhang, Y.
2010-12-01
Parameter estimation by inverse modeling involves the repeated evaluation of a function of residuals. These residuals represent both errors in the model and errors in the data. In practical applications of inverse modeling of multiphase flow and transport, the error structure of the final residuals often significantly deviates from the statistical assumptions that underlie standard maximum likelihood estimation using the least-squares method. Large random or systematic errors are likely to lead to convergence problems, biased parameter estimates, misleading uncertainty measures, or poor predictive capabilities of the calibrated model. The multiphase inverse modeling code iTOUGH2 supports strategies that identify and mitigate the impact of systematic or non-normal error structures. We discuss these approaches and provide an overview of the error handling features implemented in iTOUGH2.
Estimating stellar mean density through seismic inversions
Reese, D R; Goupil, M J; Thompson, M J; Deheuvels, S
2012-01-01
Determining the mass of stars is crucial both to improving stellar evolution theory and to characterising exoplanetary systems. Asteroseismology offers a promising way to estimate stellar mean density. When combined with accurate radii determinations, such as is expected from GAIA, this yields accurate stellar masses. The main difficulty is finding the best way to extract the mean density from a set of observed frequencies. We seek to establish a new method for estimating stellar mean density, which combines the simplicity of a scaling law while providing the accuracy of an inversion technique. We provide a framework in which to construct and evaluate kernel-based linear inversions which yield directly the mean density of a star. We then describe three different inversion techniques (SOLA and two scaling laws) and apply them to the sun, several test cases and three stars. The SOLA approach and the scaling law based on the surface correcting technique described by Kjeldsen et al. (2008) yield comparable result...
Inversion of Stokes Profiles with Systematic Effects
Ramos, A Asensio; Gonzalez, M J Martinez; Yabar, A Pastor
2016-01-01
Quantitative thermodynamical, dynamical and magnetic properties of the solar and stellar plasmas are obtained by interpreting their emergent non-polarized and polarized spectrum. This inference requires the selection of a set of spectral lines particularly sensitive to the physical conditions in the plasma and a suitable parametric model of the solar/stellar atmosphere. Nonlinear inversion codes are then used to fit the model to the observations. However, the presence of systematic effects like nearby or blended spectral lines, telluric absorption or incorrect correction of the continuum, among others, can strongly affect the results. We present an extension to current inversion codes that can deal with these effects in a transparent way. The resulting algorithm is very simple and can be applied to any existing inversion code with the addition of a few lines of code as an extra step in each iteration.
Psycholinguistic Evidence for Inverse Scope in Korean.
Lee, Sunyoung; O'Grady, William
2016-08-01
We use experimental data to shed light on the ongoing question of whether Korean allows inverse scope interpretation in sentences containing an indefinite subject and a universally quantified direct object (e.g., 'Someone bought each loaf of bread at the bakery'). The results of an off-line acceptability judgment task (n = 38) and an online self-paced reading task (n [Formula: see text] 22) indicate that inverse scope interpretations are in fact permitted in Korean as a secondary option, as is also the case in English. We argue that the dispreference for the inverse scope reading reflects processing considerations related to burden on working memory.
Inverse Scattering Approach to Improving Pattern Recognition
Energy Technology Data Exchange (ETDEWEB)
Chapline, G; Fu, C
2005-02-15
The Helmholtz machine provides what may be the best existing model for how the mammalian brain recognizes patterns. Based on the observation that the ''wake-sleep'' algorithm for training a Helmholtz machine is similar to the problem of finding the potential for a multi-channel Schrodinger equation, we propose that the construction of a Schrodinger potential using inverse scattering methods can serve as a model for how the mammalian brain learns to extract essential information from sensory data. In particular, inverse scattering theory provides a conceptual framework for imagining how one might use EEG and MEG observations of brain-waves together with sensory feedback to improve human learning and pattern recognition. Longer term, implementation of inverse scattering algorithms on a digital or optical computer could be a step towards mimicking the seamless information fusion of the mammalian brain.
Inverse obstacle scattering for elastic waves
Li, Peijun; Wang, Yuliang; Wang, Zewen; Zhao, Yue
2016-11-01
Consider the scattering of a time-harmonic plane wave by a rigid obstacle which is embedded in an open space filled with a homogeneous and isotropic elastic medium. An exact transparent boundary condition is introduced to reduce the scattering problem into a boundary value problem in a bounded domain. Given the incident field, the direct problem is to determine the displacement of the wave field from the known obstacle; the inverse problem is to determine the obstacle’s surface from the measurement of the displacement on an artificial boundary enclosing the obstacle. In this paper, we consider both the direct and inverse problems. The direct problem is shown to have a unique weak solution by examining its variational formulation. The domain derivative is derived for the displacement with respect to the variation of the surface. A continuation method with respect to the frequency is developed for the inverse problem. Numerical experiments are presented to demonstrate the effectiveness of the proposed method.
Preference elicitation and inverse reinforcement learning
Rothkopf, Constantin
2011-01-01
We state the problem of inverse reinforcement learning in terms of preference elicitation, resulting in a principled (Bayesian) statistical formulation. This generalises previous work on Bayesian inverse reinforcement learning and allows us to obtain a posterior distribution on the agent's preferences, policy and optionally, the obtained reward sequence, from observations. We examine the relation of the resulting approach to other statistical methods for inverse reinforcement learning via analysis and experimental results. We show that preferences can be determined accurately, even if the observed agent's policy is sub-optimal with respect to its own preferences. In that case, significantly improved policies with respect to the agent's preferences are obtained, compared to both other methods and to the performance of the demonstrated policy.
Inverse Folding of RNA Pseudoknot Structures
Gao, James Z M; Reidys, Christian M
2010-01-01
Background: RNA exhibits a variety of structural configurations. Here we consider a structure to be tantamount to the noncrossing Watson-Crick and \\pairGU-base pairings (secondary structure) and additional cross-serial base pairs. These interactions are called pseudoknots and are observed across the whole spectrum of RNA functionalities. In the context of studying natural RNA structures, searching for new ribozymes and designing artificial RNA, it is of interest to find RNA sequences folding into a specific structure and to analyze their induced neutral networks. Since the established inverse folding algorithms, {\\tt RNAinverse}, {\\tt RNA-SSD} as well as {\\tt INFO-RNA} are limited to RNA secondary structures, we present in this paper the inverse folding algorithm {\\tt Inv} which can deal with 3-noncrossing, canonical pseudoknot structures. Results: In this paper we present the inverse folding algorithm {\\tt Inv}. We give a detailed analysis of {\\tt Inv}, including pseudocodes. We show that {\\tt Inv} allows to...
Crystallographic Characteristics of Grain Boundaries in Dense Yttria-Stabilized Zirconia
Energy Technology Data Exchange (ETDEWEB)
Lam Helmick; Shen J. Dillon; Kirk Gerdes; Randall Gemmen; Gregory S. Rohrer; Sridhar Seetharaman; Paul A. Salvador
2010-04-01
Grain-boundary plane, misorientation angle, grain size, and grain-boundary energy distributions were quantified using electron backscatter diffraction data for dense polycrystalline yttria-stabilized zirconia, to understand interfacial crystallography in solid oxide fuel cells. Tape-cast samples were sintered at 14501C for 4 h and annealed for at least 100 h between 8001C and 16501C. Distributions obtained from both three-dimensional (3D) reconstructions and stereological analyses of 2D sections demonstrated that the (100) boundary planes {(111)} have relative areas larger {smaller} than expected in a random distribution, and that the boundary plane distribution is inversely correlated to the boundary energy distribution.
Schmidt, Taly Gilat
2011-01-01
Inverse-geometry computed tomography (IGCT) systems are being developed to provide improved volumetric imaging. In conventional multislice CT systems, x-rays are emitted from a small area and irradiate a large-area detector. In an IGCT system, x-ray sources are distributed over a large area, with each beam irradiating a small-area detector. Therefore, in the inverse geometry, a series of narrow x-ray beams are switched on and off while the gantry rotates. In conventional CT geometry, cone-beam and scatter artifacts increase with the imaged volume thickness. An inverse geometry may be less susceptible to scatter effects, because only a fraction of the field of view is irradiated at one time. The distributed source in the inverse geometry potentially improves sampling, leading to reduced cone-beam artifacts. In the inverse geometry, the tube current may be adjusted separately for each source location, which potentially reduces dose. Multiple IGCT prototypes have been constructed and tested on phantoms. A gantry-based IGCT system with one-second gantry rotation was developed, and images of phantoms and small animals were successfully acquired. Clinical feasibility with acceptable noise levels and scan times has not yet been shown. Overall, results from prototype systems suggest that the inverse geometry will enable imaging of a thick volume (∼16 cm) while potentially reducing cone-beam artifacts, scatter effects, and radiation dose. The magnitude of these benefits will depend on the specific IGCT implementation and need to be quantified relative to comparable multislice scanners. Copyright © 2011 Society of Cardiovascular Computed Tomography. Published by Elsevier Inc. All rights reserved.
Relative risk regression models with inverse polynomials.
Ning, Yang; Woodward, Mark
2013-08-30
The proportional hazards model assumes that the log hazard ratio is a linear function of parameters. In the current paper, we model the log relative risk as an inverse polynomial, which is particularly suitable for modeling bounded and asymmetric functions. The parameters estimated by maximizing the partial likelihood are consistent and asymptotically normal. The advantages of the inverse polynomial model over the ordinary polynomial model and the fractional polynomial model for fitting various asymmetric log relative risk functions are shown by simulation. The utility of the method is further supported by analyzing two real data sets, addressing the specific question of the location of the minimum risk threshold.
Linear inverse problem of the reactor dynamics
Volkov, N. P.
2017-01-01
The aim of this work is the study transient processes in nuclear reactors. The mathematical model of the reactor dynamics excluding reverse thermal coupling is investigated. This model is described by a system of integral-differential equations, consisting of a non-stationary anisotropic multispeed kinetic transport equation and a delayed neutron balance equation. An inverse problem was formulated to determine the stationary part of the function source along with the solution of the direct problem. The author obtained sufficient conditions for the existence and uniqueness of a generalized solution of this inverse problem.
Inverse scattering of dispersive stratified structures
Skaar, Johannes
2012-01-01
We consider the inverse scattering problem of retrieving the structural parameters of a stratified medium consisting of dispersive materials, given knowledge of the complex reflection coefficient in a finite frequency range. It is shown that the inverse scattering problem does not have a unique solution in general. When the dispersion is sufficiently small, such that the time-domain Fresnel reflections have durations less than the round-trip time in the layers, the solution is unique and can be found by layer peeling. Numerical examples with dispersive and lossy media are given, demonstrating the usefulness of the method for e.g. THz technology.
Third Harmonic Imaging using a Pulse Inversion
Rasmussen, Joachim; Du, Yigang; Jensen, Jørgen Arendt
2011-01-01
The pulse inversion (PI) technique can be utilized to separate and enhance harmonic components of a waveform for tissue harmonic imaging. While most ultrasound systems can perform pulse inversion, only few image the 3rd harmonic component. PI pulse subtraction can isolate and enhance the 3rd harmonic component for imaging on any ultrasound system capable of PI. PI was used to perform 3rd harmonic Bmode scans of a water-filled wire phantom on an experimental ultrasound system. The 3rd harmonic...
Emergent strategies for inverse molecular design
Institute of Scientific and Technical Information of China (English)
BERATAN; David; N.
2009-01-01
Molecular design is essential and ubiquitous in chemistry,physics,biology,and material science.The immense space of available candidate molecules requires novel optimization strategies and algorithms for exploring the space and achieving efficient and effective molecular design.This paper summarizes the current progress toward developing practical theoretical optimization schemes for molecular design.In particular,we emphasize emergent strategies for inverse molecular design.Several representative design examples,based on recently developed strategies,are described to demonstrate the principles of inverse molecular design.
Efficient matrix inversion based on VLIW architecture
Institute of Scientific and Technical Information of China (English)
Li Zhang,Fu Li,; Guangming Shi
2014-01-01
Matrix inversion is a critical part in communication, signal processing and electromagnetic system. A flexible and scal-able very long instruction word (VLIW) processor with clustered architecture is proposed for matrix inversion. A global register file (RF) is used to connect al the clusters. Two nearby clusters share a local register file. The instruction sets are also designed for the VLIW processor. Experimental results show that the proposed VLIW architecture takes only 45 latency to invert a 4 × 4 matrix when running at 150 MHz. The proposed design is roughly five times faster than the DSP solution in processing speed.
Inverse potential scattering in duct acoustics.
Forbes, Barbara J; Pike, E Roy; Sharp, David B; Aktosun, Tuncay
2006-01-01
The inverse problem of the noninvasive measurement of the shape of an acoustical duct in which one-dimensional wave propagation can be assumed is examined within the theoretical framework of the governing Klein-Gordon equation. Previous deterministic methods developed over the last 40 years have all required direct measurement of the reflectance or input impedance but now, by application of the methods of inverse quantum scattering to the acoustical system, it is shown that the reflectance can be algorithmically derived from the radiated wave. The potential and area functions of the duct can subsequently be reconstructed. The results are discussed with particular reference to acoustic pulse reflectometry.
3D geophysical inversion for contact surfaces
Lelièvre, Peter; Farquharson, Colin
2014-05-01
Geologists' interpretations about the Earth typically involve distinct rock units with contacts (interfaces) between them. In contrast, standard minimum-structure volumetric inversions (performed on meshes of space-filling cells) recover smooth models inconsistent with such interpretations. There are several approaches through which geophysical inversion can help recover models with the desired characteristics. Some authors have developed iterative strategies in which several volumetric inversions are performed with regularization parameters changing to achieve sharper interfaces at automatically determined locations. Another approach is to redesign the regularization to be consistent with the desired model characteristics, e.g. L1-like norms or compactness measures. A few researchers have taken approaches that limit the recovered values to lie within particular ranges, resulting in sharp discontinuities; these include binary inversion, level set methods and clustering strategies. In most of the approaches mentioned above, the model parameterization considers the physical properties in each of the many space-filling cells within the volume of interest. The exception are level set methods, in which a higher dimensional function is parameterized and the contact surface is determined from the zero-level of that function. However, even level-set methods rely on an underlying volumetric mesh. We are researching a fundamentally different type of inversion that parameterizes the Earth in terms of the contact surfaces between rock units. 3D geological Earth models typically comprise wireframe surfaces of tessellated triangles or other polygonal planar facets. This wireframe representation allows for flexible and efficient generation of complicated geological structures. Therefore, a natural approach for representing a geophysical model in an inversion is to parameterize the wireframe contact surfaces as the coordinates of the nodes (facet vertices). The geological and
Optimal Transport for Seismic Full Waveform Inversion
Engquist, Bjorn; Yang, Yunan
2016-01-01
Full waveform inversion is a successful procedure for determining properties of the earth from surface measurements in seismology. This inverse problem is solved by a PDE constrained optimization where unknown coefficients in a computed wavefield are adjusted to minimize the mismatch with the measured data. We propose using the Wasserstein metric, which is related to optimal transport, for measuring this mismatch. Several advantageous properties are proved with regards to convexity of the objective function and robustness with respect to noise. The Wasserstein metric is computed by solving a Monge-Ampere equation. We describe an algorithm for computing its Frechet gradient for use in the optimization. Numerical examples are given.
Reverberation Inversion Enhancements Using BASE 04 Data
2006-10-01
d’exploitation de modèle de RDDC Atlantique (DMOS) est une évolution de l’ensemble de programmes SWAMI (Initiative de modélisation de sonar actif en eau peu...du signal et la probabilité de détection pour un sonar actif . Un module d’inversion de réverbération, BREVER, est utilisé pour ces travaux. Le...d’inversion permet d’effectuer des études sur l’utilité des techniques de sondage au moyen de capteurs en tant qu’aides aux décisions tactiques
Kelvin transformation and inverse multipoles in electrostatics
Amaral, R L P G; Lemos, N A
2016-01-01
The inversion in the sphere or Kelvin transformation, which exchanges the radial coordinate for its inverse, is used as a guide to relate distinct electrostatic problems with dual features. The exact solution of some nontrivial problems are obtained through the mapping from simple highly symmetric systems. In particular, the concept of multipole expansion is revisited from a point of view opposed to the usual one: the sources are distributed in a region far from the origin while the electrostatic potential is described at points close to it.
Aneesur Rahman Prize: The Inverse Ising Problem
Swendsen, Robert
2014-03-01
Many methods are available for carrying out computer simulations of a model Hamiltonian to obtain thermodynamic information by generating a set of configurations. The inverse problem consists of recreating the parameters of the Hamiltonian, given a set of configurations. The problem arises in a variety of contexts, and there has been much interest recently in the inverse Ising problem, in which the configurations consist of Ising spins. I will discuss an efficient method for solving the problem and what it can tell us about the Sherrington-Kirkpatrick model.
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Training in Business and Industry, 1971
1971-01-01
The Watergate Learning Center, recently opened by Sterling Learning Center in Washington, D. C., blueprints the plan established by Sterling and Marriott Hotels for a national chain of learning centers with much the same facilities. (EB)
Application of homotopy parameter inversion method in Miyun Reservoir
Institute of Scientific and Technical Information of China (English)
LI Xin; LI Yong; CHEN Duowei
2009-01-01
The large-scale convergence of homotopy parametric inversion method on the water quality model parameters calculated was used, with application in parametric inversion calculation of total phosphorus of Beijing Miyun Reservoir. Through calculated and compared the error of sedimentation rate by homotopy parametric inversion method and genetic inversion calculation method, the results indicate that homotopy parametric inversion method has good stability, calculating speed, and even if the initial selection away from the objective function, the solution still has a good convergence.
Anisotropic wave-equation traveltime and waveform inversion
Feng, Shihang
2016-09-06
The wave-equation traveltime and waveform inversion (WTW) methodology is developed to invert for anisotropic parameters in a vertical transverse isotropic (VTI) meidum. The simultaneous inversion of anisotropic parameters v0, ε and δ is initially performed using the wave-equation traveltime inversion (WT) method. The WT tomograms are then used as starting background models for VTI full waveform inversion. Preliminary numerical tests on synthetic data demonstrate the feasibility of this method for multi-parameter inversion.
Direct Evidence for Inversion Formula in Multifractal Financial Volatility Measure
Institute of Scientific and Technical Information of China (English)
JIANG Zhi-Qiang; ZHOU Wei-Xing
2009-01-01
The inversion formula for conservative multifractal measures was unveiled mathematically a decade ago, which is however not well tested in real complex systems. We propose to verify the inversion formula using high-frequency 1982 to 1999 and its inverse measure of exit time. Both the direct and inverse measures exhibit nice multifractal nature, whose scaling ranges are not irrelevant. Empirical investigation shows that the inversion formula holds in financial markets.
Antarctic Crustal Thickness from Gravity Inversion
Vaughan, A. P.; Kusznir, N. J.; Ferraccioli, F.; Jordan, T. A.
2013-12-01
Using gravity anomaly inversion, we have produced the first comprehensive regional maps of crustal thickness and oceanic lithosphere distribution for Antarctica and the Southern Ocean. We determine Moho depth, crustal basement thickness, continental lithosphere thinning (1-1/β) and ocean-continent transition location using a 3D spectral domain gravity inversion method, which incorporates a lithosphere thermal gravity anomaly correction. The continental lithosphere thinning distribution, used to define the initial thermal model temperature perturbation is derived from the gravity inversion and uses no a priori isochron information; as a consequence the gravity inversion method provides a prediction of ocean-continent transition location, which is independent of ocean isochron information. The gravity anomaly contribution from ice thickness is included in the gravity inversion, as is the contribution from sediments which assumes a compaction controlled sediment density increase with depth. Data used in the gravity inversion are elevation and bathymetry, free-air gravity anomaly, the most recent Bedmap2 ice thickness and bedrock topography compilation south of 60 degrees south (Fretwell et al., 2013) and relatively sparse constraints on sediment thickness. Our gravity inversion study predicts thick crust (> 45 km) under interior East Antarctica penetrated by narrow continental rifts that feature relatively thinner crust. The East Antarctic Rift System (EARS) is a major Permian to Cretaceous age rift system that appears to extend from the continental margin at the Lambert Rift to the South Pole region, a distance of 2500 km. This is comparable in scale to the well-studied East African rift system. Intermediate crustal thickness with an inferred linear rift fabric is predicted under Coates Land. An extensive region of either thick oceanic crust or highly thinned continental crust is predicted offshore Oates Land and north Victoria Land, and also off West Antarctica
Full Seismic Waveform Inversion for the Japanese Islands
Žukauskaitė, Saulė; Steptoe, Hamish; Fichtner, Andreas
2015-04-01
We present a seismic tomography model for the Japanese archipelago obtained using full waveform inversion and adjoint methods. A credible seismic velocity model is essential for the Japan region as a means to further our understanding of earthquake source mechanics by allowing for more accurate seismic source inversion, to benefit seismic hazard assessment as well as early warning systems, and to comprehend the complexity of the tectonic setting. The study area covers the Japanese islands, Taiwan, Korean peninsula, easternmost parts of China and Russia, Sakhalin and the majority of the Kuril Islands chain. The domain extends down into the mantle transition zone. We choose 58 earthquakes of magnitudes Mw5.0 - 6.9 distributed across the model domain as uniformly as possible. The data are obtained from several seismic networks in the area, namely F-net in Japan, BATS in Taiwan, South Korean National Earthquake Network and several stations from each China National Seismic Network, New China Digital Seismograph Network, Global Seismograph Network and Korean Seismic Network made available by IRIS Data Management Center. To facilitate full waveform inversion the forward problem is solved numerically using the spectral element method (SEM), which comes with the geometric flexibility of the finite-elements method and the accuracy of the spectral methods. Owing to the SEM and the advance in High Performance Computing we are able to perform numerical simulations of seismic waves in realistic 3D heterogeneous visco-elastic structures. Differences between the calculated and the real waveforms are quantified using the time-frequency misfits (Fichtner et al., 2008), which allow us to explore the temporal evolution of the frequency content of the data with no need to identify specific seismic phases. We use adjoint methods as an effective means to obtain sensitivity kernels and ultimately gradients, required for iterative gradient-based minimisation techniques. The obtained model
Crystallographic and magnetic properties of Cu{sub 2}U-type hexaferrite
Energy Technology Data Exchange (ETDEWEB)
Kamishima, K., E-mail: kamisima@fms.saitama-u.ac.jp [Graduate School of Science and Engineering, Saitama University, 255 Shimo-Okubo, Saitama 338-8570 (Japan); Tajima, R.; Watanabe, K.; Kakizaki, K.; Fujimori, A.; Sakai, M. [Graduate School of Science and Engineering, Saitama University, 255 Shimo-Okubo, Saitama 338-8570 (Japan); Watanabe, K. [Global Research Cluster, Collaboration Promotion Unit, RIKEN, 2-1 Wako, Saitama 351-0198 (Japan); Abe, H. [Advanced Electronic Materials Center, National Institute of Materials Science, 1-1 Namiki, Tsukuba 305-0044 (Japan)
2015-02-01
We have investigated the synthesis conditions, and the magnetic properties of the Cu{sub 2}U-type hexagonal ferrite, Ba{sub 4}Cu{sub 2}Fe{sub 36}O{sub 60}. The Cu{sub 2}U-type hexaferrite was synthesized at the sintering temperature of 1050 °C with the initial composition of Ba{sub 4.4}Cu{sub 2}Fe{sub 37.6}O{sub 62.8} (Cu{sub 2}U+0.2T-block). The saturation magnetizations at 300 K and 5 K are 46.8 A m{sup 2}/kg and 65.0 A m{sup 2}/kg, respectively. The Curie temperature is 420 °C which is lower than that of the M-type ferrite (450 °C) but higher than that of the Cu{sub 2}Y-type ferrite (320 °C). The amount of the nonmagnetic impurity in this sample is estimated to be about 10 wt% by the electron probe micro analysis. We estimated the expected saturation magnetization to be 65.2 A m{sup 2}/kg, by assuming the model of a Néel-type ferrimagnetic structure and the reduction of magnetization by the 10 wt% nonmagnetic impurity. This is consistent with the observed magnetization of 65.0 A m{sup 2}/kg at 5 K. - Highlights: • We have synthesized the crystallographic single-phase Cu{sub 2}U-type hexagonal ferrite. • M{sub S} is found to be 46.8 A·m{sup 2}/kg at 300 K and 65.0 A·m{sup 2}/kg at 5 K. • T{sub C} is 420°C. It is lower than T{sub C}{sup M-type} (450°C) but higher than T{sub C}{sup Cu2Y-type} (320°C). • The estimated saturation magnetization is consistent with experimental M{sub S} at 5 K.
Institute of Scientific and Technical Information of China (English)
ZOU Yongzhi; XU Zhengbing; HE Juan; ZENG Jianmin
2010-01-01
The Al-Si-Mg alloy which can be strengthened by heat treatment is widely applied to the key components of aerospace and aeronautics. Iron-rich intermetallic compounds are well known to be strongly influential on mechanical properties in Al-Si-Mg alloys. But intermetallic compounds in cast Al-Si-Mg alloy intermetallics are often misidentified in previous metallurgical studies. It was described as many different compounds, such as AlFeSi, Al8Fe2Si, Al5(Fe, Mn)3Si2 and so on. For the purpose of solving this problem, the intermetallic compounds in cast Al-Si alloys containing 0.5% Mg were investigated in this study. The iron-rich compounds in Al-Si-Mg casting alloys were characterized by optical microscope(OM), scanning electron microscope(SEM), energy dispersive X-ray spectrometer(EDS), electron backscatter diffraction(EBSD) and X-ray powder diffraction(XRD). The electron backscatter diffraction patterns were used to assess the crystallographic characteristics of intermetallic compounds. The compound which contains Fe/Mg-rich particles with coarse morphologies was Al8FeMg3Si6 in the alloy by using EBSD. The compound belongs to hexagonal system, space group P2m, with the lattice parameter a=0.662 nm, c=0.792 nm. The β-phase is indexed as tetragonal Al3FeSi2, space group I4/mcm, a=0.607 nm and c=0.950 nm. The XRD data indicate that Al8FeMg3Si6 and Al3FeSi2 are present in the microstructure of Al-7Si-Mg alloy, which confirms the identification result of EBSD. The present study identified the iron-rich compound in Al-Si-Mg alloy, which provides a reliable method to identify the intermetallic compounds in short time in Al-Si-Mg alloy. Study results are helpful for identification of complex compounds in alloys.
Gautheron, Cécile; Balout, Hilal; Roques, Jérôme; Allard, Thierry; Morin, Guillaume; Tassan-Got, Laurent
2016-04-01
incorporated in this code in order to reproduce realistic crystallographic structure. Balout, H., Roques, J., Gautheron, C., Tassan-Got, L., Mbongo-Djimbi, D., submitted a. Helium diffusion in pure hematite (α-Fe2O3) for thermochronometric applications: a theoretical multi-scale study. Balout, H., Roques, J., Gautheron, C., Tassan-Got, L., submitted b. Computational investigation of the interstitial neon diffusion in pure hematite, α-Fe2O3. Gautheron, C., Tassan-Got, L., 2010. A Monte Carlo approach of diffusion applied to noble gas/helium thermochronology. Chemical Geology, 273: 212-224.
Local dynamics of proteins and DNA evaluated from crystallographic B factors
Energy Technology Data Exchange (ETDEWEB)
Schneider, Bohdan, E-mail: bohdan.schneider@gmail.com [Institute of Biotechnology AS CR, Videnska 1083, 142 20 Prague (Czech Republic); Gelly, Jean-Christophe; Brevern, Alexandre G. de [INSERM, U1134, DSIMB, 75739 Paris (France); Université Paris Diderot, Sorbonne Paris Cité, UMR-S 1134, 75739 Paris (France); Institut National de la Transfusion Sanguine (INTS), 75739 Paris (France); Laboratoire d’Excellence GR-Ex, 75739 Paris (France); Černý, Jiří [Institute of Biotechnology AS CR, Videnska 1083, 142 20 Prague (Czech Republic)
2014-09-01
surprising. The features discriminating different types of residues are less pronounced in structures with lower crystallographic resolution. Some of the observed trends are likely to be the consequence of improper refinement protocols that may need to be rectified.
Pignatelli, Isabella; Marrocchi, Yves; Mugnaioli, Enrico; Bourdelle, Franck; Gounelle, Matthieu
2017-07-01
The CM chondrites represent the largest group of hydrated meteorites and span a wide range of conditions, from less altered (i.e., CM2) down to heavily altered (i.e., CM1). The Paris chondrite is considered the least altered CM and thus enables the earliest stages of aqueous alteration processes to be deciphered. Here, we report results from a nanoscale study of tochilinite/cronstedtite intergrowths (TCIs) in Paris-TCIs being the emblematic secondary mineral assemblages of CM chondrites, formed from the alteration of Fe-Ni metal beads (type-I TCIs) and anhydrous silicates (type-II TCIs). We combined high-resolution transmission electron microscopy, scanning transmission X-ray microscopy and electron diffraction tomography to characterize the crystal structure, crystal chemistry and redox state of TCIs. The data obtained are useful to reconstruct the alteration conditions of Paris and to compare them with those of other meteorites. Our results show that tochilinite in Paris is characterized by a high hydroxide layer content (n = 2.1-2.2) regardless of the silicate precursors. When examined alongside other CMs, it appears that the hydroxide layer and iron contents of tochilinites correlate with the degree of alteration experienced by the chondrites. The Fe3+/ΣFe ratios of TCIs are high: 8-15% in tochilinite, 33-60% in cronstedtite and 70-80% in hydroxides. These observations suggest that alteration of CM chondrites took place under oxidizing conditions that could have been induced by significant H2 release during serpentinization. Similar results were recently reported in CR chondrites (Le Guillou et al., 2015), suggesting that the process(es) controlling the redox state of the secondary mineral assemblages were quite similar in the CM and CR parent bodies despite the different alteration conditions. According to our mineralogical and crystallographic survey, the formation of TCIs in Paris occurred at temperatures lower than 100 °C, under neutral, slightly alkaline
Deng, Youping
In order to develop the techniques for increasing recording areal density, microstructural, magnetic and recording properties of crystallographically-oriented CoCrTa thin-films were investigated. The oriented films included bi-crystal and quad-crystal CoCrTa thin films, which were prepared by sputtering on (100) and (110) single crystal Cr substrates, respectively. A theoretical model was developed to calculate the in-plane torque curves of the oriented films. Based on this model, experimental investigations were conducted on the quad-crystal CoCrTa films. It was found that, by fitting the measured in-plane torque curves of the quad -crystal CoCrTa film, it was possible to determine the magnetocrystalline anisotropy constants (K_{rm u1 } and K_{rm u2}) of the CoCrTa film. The torque curves of quad -crystal films were also found to be indicative of the grain isolation and could be used to optimize the sputtering conditions. Substrate bias changed the film composition and lowered M_{rm s} and K_{rm u1}, while improving grain isolation. A more realistic micromagnetic model, which used the measured values of M_ {rm s} and K_{ rm u1} and took the film's grain-cluster microstructure into account, was developed for the bi-crystal films. The simulation results fitted well with the experimental data. A low-speed contact-recording spin-stand, which utilized a magnetoresistive head, was set up for recording studies on the oriented thin-film media and an isotropic thin-film medium prepared on a NiP/Al substrate. The readback signal from the MR head appeared to have some correlation with the medium anisotropy. The recorded patterns were imaged by magnetic force microscopy. It was found that erased bands formed on the quad-crystal and isotropic thin -film media. On the bi-crystal thin-film media, however, clear erased bands were not observed possibly due to the large head-disk distance.
Southern California Particle Center
Federal Laboratory Consortium — At the Southern California Particle Center, center researchers will investigate the underlying mechanisms that produce the health effects associated with exposure to...
Small Business Administration — Women's Business Centers (WBCs) represent a national network of nearly 100 educational centers throughout the United States and its territories, which are designed...
Nested Global Inversion for the Carbon Flux Distribution in Canada and USA from 1994 to 2003
Chen, J. M.; Deng, F.; Ishizawa, M.; Ju, W.; Mo, G.; Chan, D.; Higuchi, K.; Maksyutov, S.
2007-12-01
Based on TransCom inverse modeling for 22 global regions, we developed a nested global inversion system for estimating carbon fluxes of 30 regions in North America (2 of the 22 regions are divided into 30). Irregular boundaries of these 30 regions are delineated based on ecosystem types and provincial/state borders. Synthesis Bayesian inversion is conducted in monthly steps using CO2 concentration measurements at 88 coastal and continental stations of the globe for the 1994-2003 period (NOAA GlobalView database). Responses of these stations to carbon fluxes from the 50 regions are simulated using the transport model of National Institute for Environmental Studies of Japan and reanalysis wind fields of the National Centers for Environmental Prediction (NCEP). Terrestrial carbon flux fields modeled using BEPS and Biome-BGC driven by NCEP reanalysis meteorological data are used as two different a priori to constrain the inversion. The inversion (top- down) results are compared with remote sensing-based ecosystem modeling (bottom-up) results in Canada's forests and wetlands. There is a broad consistency in the spatial pattern of the carbon source and sink distributions obtained using these two independent methods. Both sets of results also indicate that Canada's forests and wetlands are carbon sinks in 1994-2003, but the top-down method produces consistently larger sinks than the bottom-up results. Reasons for this discrepancy may lie in both methods, and several issues are identified for further investigation.
Identification of inversion domains in KTiOPO4 via resonant X-ray diffraction.
Fabrizi, Federica; Thomas, Pamela A; Nisbet, Gareth; Collins, Stephen P
2015-07-01
A novel method is presented for the identification of the absolute crystallographic structure in multi-domain polar materials such as ferroelectric KTiOPO4. Resonant (or 'anomalous') X-ray diffraction spectra collected across the absorption K edge of Ti (4.966 keV) on a single Bragg reflection demonstrate a huge intensity ratio above and below the edge, providing a polar domain contrast of ∼270. This allows one to map the spatial domain distribution in a periodically inverted sample, with a resolution of ∼1 µm achieved with a microfocused beam. This non-contact, non-destructive technique is well suited for samples of large dimensions (in contrast with traditional resonant X-ray methods based on diffraction from Friedel pairs), and its potential is particularly relevant in the context of physical phenomena connected with an absence of inversion symmetry, which require characterization of the underlying absolute atomic structure (such as in the case of magnetoelectric coupling and multiferroics).
A joint inversion for shear velocity and anisotropy: the Woodlark Rift, Papua New Guinea
Eilon, Zachary; Abers, Geoffrey A.; Gaherty, James B.
2016-08-01
Trade-offs between velocity and anisotropy heterogeneity complicate the interpretation of differential traveltime data and have the potential to bias isotropic tomographic models. By constructing a simple parametrisation to describe an elastic tensor with hexagonal symmetry, we find analytic solutions to the Christoffel equations in terms of fast and slow horizontal velocities that allow us to simultaneously invert differential traveltime data and splitting data from teleseismic S arrivals to recover 3-D velocity and anisotropy structure. This technique provides a constraint on the depth-extent of shallow anisotropy, otherwise absent from interpretations based on SKS splitting alone. This approach is well suited to the young Woodlark Rift, where previous studies have found strong velocity variation and substantial SKS splitting in a continental rift with relatively simple geometry. This study images a low-velocity rift axis with ≤4 per cent spreading-parallel anisotropy at 50-100 km depth that separates regions of pre-existing lithospheric fabric, indicating the synchronous development of extensional crystallographic preferred orientation and lithospheric thinning. A high-velocity slab fragment north of the rift axis is associated with strike-parallel anisotropic fast axes, similar to that seen in the shallow mantle of some subduction zones. In addition to the insights provided by the anisotropy structure, the improvement in fit to the differential traveltime data demonstrates the merit to a joint inversion that accounts for anisotropy.
Riemann Zeros and the Inverse Phase Problem
Tourigny, David S.
2013-10-01
Finding a universal method of crystal structure solution and proving the Riemann hypothesis are two outstanding challenges in apparently unrelated fields. For centro-symmetric crystals however, a connection arises as the result of a statistical approach to the inverse phase problem. It is shown that parameters of the phase distribution are related to the non-trivial Riemann zeros by a Mellin transform.
Numerical pole assignment by eigenvalue Jacobian inversion
Sevaston, George E.
1986-01-01
A numerical procedure for solving the linear pole placement problem is developed which operates by the inversion of an analytically determined eigenvalue Jacobian matrix. Attention is given to convergence characteristics and pathological situations. It is not concluded that the algorithm developed is suitable for computer-aided control system design with particular reference to the scan platform pointing control system for the Galileo spacecraft.
Improving Inversions of the Overlap Operator
Energy Technology Data Exchange (ETDEWEB)
Krieg, S. [Department of Physics, Universitaet Wuppertal, Gaussstrasse 19, Wuppertal (Germany); Cundy, N. [Department of Physics, Universitaet Wuppertal, Gaussstrasse 19, Wuppertal (Germany); Eshof, J. van den [Department of Mathematics, University of Duesseldorf (Germany); Frommer, A. [Department of Mathematics, Univeritaet Wuppertal (Germany); Lippert, Th. [John von Neumann Institute for Computing, Juelich Research Centre, 52425 Juelich (Germany); Schaefer, K. [Department of Mathematics, Univeritaet Wuppertal (Germany)
2005-03-15
We present relaxation and preconditioning techniques which accelerate the inversion of the overlap operator by a factor of four on small lattices, with larger gains as the lattice size increases. These improvements can be used in both propagator calculations and dynamical simulations.
Inverse acoustic problem of N homogeneous scatterers
DEFF Research Database (Denmark)
Berntsen, Svend
2002-01-01
The three-dimensional inverse acoustic medium problem of N homogeneous objects with known geometry and location is considered. It is proven that one scattering experiment is sufficient for the unique determination of the complex wavenumbers of the objects. The mapping from the scattered fields...
Inverse scattering problem in turbulent magnetic fluctuations
Treumann, R A; Narita, Y
2016-01-01
We apply a particular form of the inverse scattering theory to turbulent magnetic fluctuations in a plasma. In the present note we develop the theory, formulate the magnetic fluctuation problem in terms of its electrodynamic turbulent response function, and reduce it to the solution of a special form of the famous Gel$'$fand-Levitan-Marchenko equation of quantum mechanical scattering theory.
Identification of Selective ERRγ Inverse Agonists
Directory of Open Access Journals (Sweden)
Jina Kim
2016-01-01
Full Text Available GSK5182 (4 is currently one of the lead compounds for the development of estrogen-related receptor gamma (ERRγ inverse agonists. Here, we report the design, synthesis, pharmacological and in vitro absorption, distribution, metabolism, excretion, toxicity (ADMET properties of a series of compounds related to 4. Starting from 4, a series of analogs were structurally modified and their ERRγ inverse agonist activity was measured. A key pharmacophore feature of this novel class of ligands is the introduction of a heterocyclic group for A-ring substitution in the core scaffold. Among the tested compounds, several of them are potent ERRγ inverse agonists as determined by binding and functional assays. The most promising compound, 15g, had excellent binding selectivity over related subtypes (IC50 = 0.44, >10, >10, and 10 μM at the ERRγ, ERRα, ERRβ, and ERα subtypes, respectively. Compound 15g also resulted in 95% transcriptional repression at a concentration of 10 μM, while still maintaining an acceptable in vitro ADMET profile. This novel class of ERRγ inverse agonists shows promise in the development of drugs targeting ERRγ-related diseases.
Students' Confusions with Reciprocal and Inverse Functions
Kontorovich, Igor'
2017-01-01
These classroom notes are focused on undergraduate students' understanding of the polysemous symbol of superscript (-1), which can be interpreted as a reciprocal or an inverse function. Examination of 240 scripts in a mid-term test identified that some first-year students struggle with choosing the contextually correct interpretation and there are…
Seismic processing in the inverse data space
Berkhout, A.J.
2006-01-01
Until now, seismic processing has been carried out by applying inverse filters in the forward data space. Because the acquired data of a seismic survey is always discrete, seismic measurements in the forward data space can be arranged conveniently in a data matrix (P). Each column in the data matrix
RIEMANN ZEROS AND THE INVERSE PHASE PROBLEM
TOURIGNY, DAVID S.
2013-01-01
Finding a universal method of crystal structure solution and proving the Riemann hypothesis are two outstanding challenges in apparently unrelated fields. For centrosymmetric crystals however, a connection arises as the result of a statistical approach to the inverse phase problem. It is shown that parameters of the phase distribution are related to the non-trivial Riemann zeros by a Mellin transform. PMID:24293780
Solving Direct and Inverse Heat Conduction Problems
Taler, Jan
2006-01-01
Presents a solution for direct and inverse heat conduction problems. This work discusses the theoretical basis for the heat transfer process in the first part. It presents selected theoretical and numerical problems in the form of exercises with their subsequent solutions in the second part
Novel Scalable 3-D MT Inverse Solver
Kuvshinov, A. V.; Kruglyakov, M.; Geraskin, A.
2016-12-01
We present a new, robust and fast, three-dimensional (3-D) magnetotelluric (MT) inverse solver. As a forward modelling engine a highly-scalable solver extrEMe [1] is used. The (regularized) inversion is based on an iterative gradient-type optimization (quasi-Newton method) and exploits adjoint sources approach for fast calculation of the gradient of the misfit. The inverse solver is able to deal with highly detailed and contrasting models, allows for working (separately or jointly) with any type of MT (single-site and/or inter-site) responses, and supports massive parallelization. Different parallelization strategies implemented in the code allow for optimal usage of available computational resources for a given problem set up. To parameterize an inverse domain a mask approach is implemented, which means that one can merge any subset of forward modelling cells in order to account for (usually) irregular distribution of observation sites. We report results of 3-D numerical experiments aimed at analysing the robustness, performance and scalability of the code. In particular, our computational experiments carried out at different platforms ranging from modern laptops to high-performance clusters demonstrate practically linear scalability of the code up to thousands of nodes. 1. Kruglyakov, M., A. Geraskin, A. Kuvshinov, 2016. Novel accurate and scalable 3-D MT forward solver based on a contracting integral equation method, Computers and Geosciences, in press.
The inverse problem of bioelectricity: an evaluation
Oosterom, A. van
2012-01-01
This invited paper presents a personal view on the current status of the solution to the inverse problem of bioelectricity. Its focus lies on applications in the field of electrocardiography. The topic discussed is also relevant in other medical domains, such as electroencephalography, electroneurog
Direct and inverse problems of infrared tomography
DEFF Research Database (Denmark)
Sizikov, Valery S.; Evseev, Vadim; Fateev, Alexander
2016-01-01
The problems of infrared tomography-direct (the modeling of measured functions) and inverse (the reconstruction of gaseous medium parameters)-are considered with a laboratory burner flame as an example of an application. The two measurement modes are used: active (ON) with an external IR source...
Deep controls on intraplate basin inversion
DEFF Research Database (Denmark)
Nielsen, S.B.; Stephenson, Randell Alexander; Schiffer, Christian
2014-01-01
Basin inversion is an intermediate-scale manifestation of continental intraplate deformation, which produces earthquake activity in the interior of continents. The sedimentary basins of central Europe, inverted in the Late Cretaceous– Paleocene, represent a classic example of this phenomenon. It ...
Air-induced inverse Chladni patterns
Gerner, van Henk Jan; Weele, van der Ko; Hoef, van der Martin A.; Meer, van der Devaraj
2011-01-01
When very light particles are sprinkled on a resonating horizontal plate, inverse Chladni patterns are formed. Instead of going to the nodal lines of the plate, where they would form a standard Chladni pattern, the particles are dragged to the antinodes by the air currents induced by the vibration o
An Inversion Recovery NMR Kinetics Experiment
Williams, Travis J.; Kershaw, Allan D.; Li, Vincent; Wu, Xinping
2011-01-01
A convenient laboratory experiment is described in which NMR magnetization transfer by inversion recovery is used to measure the kinetics and thermochemistry of amide bond rotation. The experiment utilizes Varian spectrometers with the VNMRJ 2.3 software, but can be easily adapted to any NMR platform. The procedures and sample data sets in this…
General inverse problems for regular variation
DEFF Research Database (Denmark)
Damek, Ewa; Mikosch, Thomas Valentin; Rosinski, Jan
2014-01-01
Regular variation of distributional tails is known to be preserved by various linear transformations of some random structures. An inverse problem for regular variation aims at understanding whether the regular variation of a transformed random object is caused by regular variation of components ...
On the Stewart-Lyth Inverse Problem
Ayón-Beato, E; Mansilla, R; Terrero-Escalante, C A; Ay\\'on-Beato, Eloy; Garc\\'{\\i}a, Alberto; Mansilla, Ricardo
2000-01-01
In this paper the Stewart-Lyth inverse problem is rewritten using the comoving scales as the basic parameter. It is shown that some information on the inflaton potential can be obtained from observations taking into account only the scalar power spectrum.
Optical tomography: forward and inverse problems
Arridge, Simon
2009-01-01
This paper is a review of recent mathematical and computational advances in optical tomography. We discuss the physical foundations of forward models for light propagation on microscopic, mesoscopic and macroscopic scales. We also consider direct and numerical approaches to the inverse problems that arise at each of these scales. Finally, we outline future directions and open problems in the field.
Rapid probabilistic source inversion using pattern recognition
Käufl, Paul J.
2015-01-01
Numerous problems in the field of seismology require the determination of parameters of a physical model that are compatible with a set of observations and prior assumptions. This type of problem is generally termed inverse problem. While, in many cases, we are able to predict observations, given a
Inverse adverse selection: the market for gems
Dari-Mattiacci, G.; Onderstal, S.; Parisi, F.
2011-01-01
This paper studies markets plagued with asymmetric information on the quality of the goods traded. In Akerlof’s setting, sellers are better informed than buyers. In contrast, we examine cases where buyers are better informed than sellers. This creates an inverse adverse-selection problem: The market
Inverse adverse selection: the market for gems
Dari-Mattiacci, G.; Onderstal, S.; Parisi, F.
2011-01-01
This paper studies markets plagued with asymmetric information on the quality of traded goods. In Akerlof’s setting, sellers are better informed than buyers. In contrast, we examine cases where buyers are better informed than sellers. This creates an inverse adverse selection problem: The market ten
The role of nonlinearity in inverse problems
Snieder, Roel
1998-06-01
In many practical inverse problems, one aims to retrieve a model that has infinitely many degrees of freedom from a finite amount of data. It follows from a simple variable count that this cannot be done in a unique way. Therefore, inversion entails more than estimating a model: any inversion is not complete without a description of the class of models that is consistent with the data; this is called the appraisal problem. Nonlinearity makes the appraisal problem particularly difficult. The first reason for this is that nonlinear error propagation is a difficult problem. The second reason is that for some nonlinear problems the model parameters affect the way in which the model is being interrogated by the data. Two examples are given of this, and it is shown how the nonlinearity may make the problem more ill-posed. Finally, three attempts are shown to carry out the model appraisal for nonlinear inverse problems that are based on an analytical approach, a numerical approach and a common sense approach.
Rapid probabilistic source inversion using pattern recognition
Käufl, Paul J.
2015-01-01
Numerous problems in the field of seismology require the determination of parameters of a physical model that are compatible with a set of observations and prior assumptions. This type of problem is generally termed inverse problem. While, in many cases, we are able to predict observations, given a
Swarm Level 2 Comprehensive Inversion, 2016 Production
DEFF Research Database (Denmark)
Tøffner-Clausen, Lars; Sabaka, Terence; Olsen, Nils;
In the framework of the ESA Earth Observation Magnetic Mapping Mission Swarm, the Expert Support Laboratories (ESL) provides high quality Level 2 Products describing a.o. the magnetic fields of the Earth. This poster provides details of the Level 2 Products from the Comprehensive Inversion chain ...
Introduction to inverse problems for differential equations
Hasanov Hasanoğlu, Alemdar
2017-01-01
This book presents a systematic exposition of the main ideas and methods in treating inverse problems for PDEs arising in basic mathematical models, though it makes no claim to being exhaustive. Mathematical models of most physical phenomena are governed by initial and boundary value problems for PDEs, and inverse problems governed by these equations arise naturally in nearly all branches of science and engineering. The book’s content, especially in the Introduction and Part I, is self-contained and is intended to also be accessible for beginning graduate students, whose mathematical background includes only basic courses in advanced calculus, PDEs and functional analysis. Further, the book can be used as the backbone for a lecture course on inverse and ill-posed problems for partial differential equations. In turn, the second part of the book consists of six nearly-independent chapters. The choice of these chapters was motivated by the fact that the inverse coefficient and source problems considered here a...
Inverse acoustic problem of N homogeneous scatterers
DEFF Research Database (Denmark)
Berntsen, Svend
2002-01-01
The three-dimensional inverse acoustic medium problem of N homogeneous objects with known geometry and location is considered. It is proven that one scattering experiment is sufficient for the unique determination of the complex wavenumbers of the objects. The mapping from the scattered fields...
Unstructured discontinuous Galerkin for seismic inversion.
Energy Technology Data Exchange (ETDEWEB)
van Bloemen Waanders, Bart Gustaaf; Ober, Curtis Curry; Collis, Samuel Scott
2010-04-01
This abstract explores the potential advantages of discontinuous Galerkin (DG) methods for the time-domain inversion of media parameters within the earth's interior. In particular, DG methods enable local polynomial refinement to better capture localized geological features within an area of interest while also allowing the use of unstructured meshes that can accurately capture discontinuous material interfaces. This abstract describes our initial findings when using DG methods combined with Runge-Kutta time integration and adjoint-based optimization algorithms for full-waveform inversion. Our initial results suggest that DG methods allow great flexibility in matching the media characteristics (faults, ocean bottom and salt structures) while also providing higher fidelity representations in target regions. Time-domain inversion using discontinuous Galerkin on unstructured meshes and with local polynomial refinement is shown to better capture localized geological features and accurately capture discontinuous-material interfaces. These approaches provide the ability to surgically refine representations in order to improve predicted models for specific geological features. Our future work will entail automated extensions to directly incorporate local refinement and adaptive unstructured meshes within the inversion process.
Students' Confusions with Reciprocal and Inverse Functions
Kontorovich, Igor'
2017-01-01
These classroom notes are focused on undergraduate students' understanding of the polysemous symbol of superscript (-1), which can be interpreted as a reciprocal or an inverse function. Examination of 240 scripts in a mid-term test identified that some first-year students struggle with choosing the contextually correct interpretation and there are…
Inverse Perspective Transformation for Video Surveillance
Schouten, Theo E.; Broek, van den Egon L.; Bouman, Charles A.; Miller, Eric L.; Pollak, Ilya
2008-01-01
In this research, we are considering the use of the inverse perspective transformation in video surveillance applications that observe (and possible influence) scenes consisting of moving and stationary objects; e.g., people on a parking area. In previous research, objects were detected on video str
Seismic Waveform Inversion by Stochastic Optimization
Directory of Open Access Journals (Sweden)
Tristan van Leeuwen
2011-01-01
Full Text Available We explore the use of stochastic optimization methods for seismic waveform inversion. The basic principle of such methods is to randomly draw a batch of realizations of a given misfit function and goes back to the 1950s. The ultimate goal of such an approach is to dramatically reduce the computational cost involved in evaluating the misfit. Following earlier work, we introduce the stochasticity in waveform inversion problem in a rigorous way via a technique called randomized trace estimation. We then review theoretical results that underlie recent developments in the use of stochastic methods for waveform inversion. We present numerical experiments to illustrate the behavior of different types of stochastic optimization methods and investigate the sensitivity to the batch size and the noise level in the data. We find that it is possible to reproduce results that are qualitatively similar to the solution of the full problem with modest batch sizes, even on noisy data. Each iteration of the corresponding stochastic methods requires an order of magnitude fewer PDE solves than a comparable deterministic method applied to the full problem, which may lead to an order of magnitude speedup for waveform inversion in practice.
An "Inverse" Validation of Holland's Theory
Cowger, Ernest, Jr.; Chauvin, Ida; Miller, Mark J.
2009-01-01
This article used an "inverse" approach to assess the validity of Holland's theory; that is, it examined the degree of congruency between participant's least-characteristic Holland types and their least desirable occupational choice. Implications for career counselors are briefly outlined.
Inverse modeling for Large-Eddy simulation
Geurts, Bernardus J.
1998-01-01
Approximate higher order polynomial inversion of the top-hat filter is developed with which the turbulent stress tensor in Large-Eddy Simulation can be consistently represented using the filtered field. Generalized (mixed) similarity models are proposed which improved the agreement with the kinetic
Inversion method for initial tsunami waveform reconstruction
Directory of Open Access Journals (Sweden)
V. V. Voronin
2014-12-01
Full Text Available This paper deals with the application of r-solution method to recover the initial tsunami waveform in a tsunami source area by remote water-level measurements. Wave propagation is considered within the scope of a linear shallow-water theory. An ill-posed inverse problem is regularized by means of least square inversion using a truncated SVD approach. The properties of obtained solution are determined to a large extent by the properties of an inverse operator, which were numerically investigated. The method presented allows one to control instability of the numerical solution and to obtain an acceptable result in spite of ill-posedness of the problem. It is shown that the accuracy of tsunami source reconstruction strongly depends on the signal-to-noise ratio, the azimuthal coverage of recording stations with respect to the source area and bathymetric features along the wave path. The numerical experiments were carried out with synthetic data and various computational domains including a real bathymetry. The method proposed allows us to make a preliminary prediction of the efficiency of the inversion with a given set of the recording stations and to find out the most informative part of the existing observation system. This essential property of the method can prove to be useful in designing a monitoring system for tsunamis.
Studies of GRACE Gravity Field Inversion Techniques
Wang, L.; Shum, C.; Duan, J.; Schmidt, M.; Yuan, D.; Watkins, M. M.
2008-12-01
The geophysical inverse problem using satellite observations, such as GRACE, to estimate gravity change and mass variations at the Earth's surface is a well-known ill-posed problem. Different methods using different basis function (representing the gravity field) for different purposes (global or regional inversion) have been employed to obtain a stable solution, such as Bayesian estimation with prior information, the repro-BIQUUE of variance components and iterative least-squares estimation with simultaneous updating of a prior covariance, and to achieve enhanced spatial resolutions. The gravity field representation methods include spherical harmonics, regional gridded data (including mascons), and various wavelet representations (Poisson wavelets, Blackman band-limited regional wavelets with global representation). Finally, the use of data types (KBR range, range-rate, range-rate-rate) and data-generation methods (e.g., nonlinear orbit determination and geophysical inverse approach, energy conservation principle, etc) could also reflect relative inversion accuracy and the content of signal spectra in the resulting solution. In this contribution, we present results of a simulation experiment, which used various solution techniques and data types to attempt to quantify the relative advantage and disadvantage of each of the techniques.