Centered Differential Waveform Inversion with Minimum Support Regularization
Kazei, Vladimir
2017-05-26
Time-lapse full-waveform inversion has two major challenges. The first one is the reconstruction of a reference model (baseline model for most of approaches). The second is inversion for the time-lapse changes in the parameters. Common model approach is utilizing the information contained in all available data sets to build a better reference model for time lapse inversion. Differential (Double-difference) waveform inversion allows to reduce the artifacts introduced into estimates of time-lapse parameter changes by imperfect inversion for the baseline-reference model. We propose centered differential waveform inversion (CDWI) which combines these two approaches in order to benefit from both of their features. We apply minimum support regularization commonly used with electromagnetic methods of geophysical exploration. We test the CDWI method on synthetic dataset with random noise and show that, with Minimum support regularization, it provides better resolution of velocity changes than with total variation and Tikhonov regularizations in time-lapse full-waveform inversion.
Anisotropic spin–orbit stark effect in cubic semiconductors without an inversion center
International Nuclear Information System (INIS)
Alekseev, P. S.
2015-01-01
The effect of external electric and magnetic fields on shallow donor levels in a semiconductor of the T d crystallographic class is analyzed. Application of an electric field eliminates the symmetry of the donor potential with respect to space inversion; as a result, corrections from the momentum-odd spin–orbit Dresselhaus term appear in the donor levels. In a strong electric field, such corrections determine the anisotropy of spin splitting of the donor levels relative to the directions of the external fields in the crystallographic coordinate system. Analytic expressions are derived for the spin splitting anisotropy for various relations between the magnitudes of the magnetic and electric fields. The results of this study can be used to determine the Dresselhaus spin–orbit interaction constant by a new method (in experiments on spin splitting of donor levels)
Anisotropic spin–orbit stark effect in cubic semiconductors without an inversion center
Energy Technology Data Exchange (ETDEWEB)
Alekseev, P. S., E-mail: pavel.alekseev@mail.ioffe.ru [Russian Academy of Sciences, Ioffe Physicotechnical Institute (Russian Federation)
2015-09-15
The effect of external electric and magnetic fields on shallow donor levels in a semiconductor of the T{sub d} crystallographic class is analyzed. Application of an electric field eliminates the symmetry of the donor potential with respect to space inversion; as a result, corrections from the momentum-odd spin–orbit Dresselhaus term appear in the donor levels. In a strong electric field, such corrections determine the anisotropy of spin splitting of the donor levels relative to the directions of the external fields in the crystallographic coordinate system. Analytic expressions are derived for the spin splitting anisotropy for various relations between the magnitudes of the magnetic and electric fields. The results of this study can be used to determine the Dresselhaus spin–orbit interaction constant by a new method (in experiments on spin splitting of donor levels)
Centered Differential Waveform Inversion with Minimum Support Regularization
Kazei, Vladimir; Alkhalifah, Tariq Ali
2017-01-01
Time-lapse full-waveform inversion has two major challenges. The first one is the reconstruction of a reference model (baseline model for most of approaches). The second is inversion for the time-lapse changes in the parameters. Common model
Brown, Malcolm
2009-01-01
Inversions are fascinating phenomena. They are reversals of the normal or expected order. They occur across a wide variety of contexts. What do inversions have to do with learning spaces? The author suggests that they are a useful metaphor for the process that is unfolding in higher education with respect to education. On the basis of…
Directory of Open Access Journals (Sweden)
Carlos Villaseñor
2017-12-01
Full Text Available Nowadays, there are several meta-heuristics algorithms which offer solutions for multi-variate optimization problems. These algorithms use a population of candidate solutions which explore the search space, where the leadership plays a big role in the exploration-exploitation equilibrium. In this work, we propose to use a Germinal Center Optimization algorithm (GCO which implements temporal leadership through modeling a non-uniform competitive-based distribution for particle selection. GCO is used to find an optimal set of parameters for a neural inverse optimal control applied to all-terrain tracked robot. In the Neural Inverse Optimal Control (NIOC scheme, a neural identifier, based on Recurrent High Orden Neural Network (RHONN trained with an extended kalman filter algorithm, is used to obtain a model of the system, then, a control law is design using such model with the inverse optimal control approach. The RHONN identifier is developed without knowledge of the plant model or its parameters, on the other hand, the inverse optimal control is designed for tracking velocity references. Applicability of the proposed scheme is illustrated using simulations results as well as real-time experimental results with an all-terrain tracked robot.
International Nuclear Information System (INIS)
Hamimid, M.; Mimoune, S.M.; Feliachi, M.; Atallah, K.
2014-01-01
In this present work, a non centered minor hysteresis loops evaluation is performed using the exponential transforms (ET) of the modified inverse Jiles–Atherton model parameters. This model improves the non centered minor hysteresis loops representation. The parameters of the non centered minor hysteresis loops are obtained from exponential expressions related to the major ones. The parameters of minor loops are obtained by identification using the stochastic optimization method “simulated annealing”. The four parameters of JA model (a,α, k and c) obtained by this transformation are applied only in both ascending and descending branches of the non centered minor hysteresis loops while the major ones are applied to the rest of the cycle. This proposal greatly improves both branches and consequently the minor loops. To validate this model, calculated non-centered minor hysteresis loops are compared with measured ones and good agreements are obtained
Comparison of Inversion (“flipping”) Rates Among Different Port Designs: A Single-Center Experience
International Nuclear Information System (INIS)
Etezadi, Vahid; Trerotola, Scott O.
2017-01-01
PurposeTo compare incidence of port inversion among different types of implantable venous access devices.Materials and Methods Records of patients who underwent imaging-guided subcutaneous port placement without port fixation between July 2001 and April 2015 were reviewed with use of a quality assurance database. 1930 patients with complete follow-up (death or explant) were included in the study. Collected data included date and indication for port placement, port type, venous access site, immediate and long-term complications, indication for removal, and total number of catheter days. BMI of patients with inverted ports was also calculated.Results Port inversion within the pocket was observed in 18 patients (0.9%) including 7/82 (9%) of Dignity ports, 4/126 (3%) of Vaxcel plastic arm ports, 3/142 (2%) of Smartports, 2/100 (2%) of Powerports, 1/14 (7%) of Vaccess ports, and 1/1421 (0.07%) of Vortex LP ports. Among these designs, the inversion rate was significantly lower in Vortex LP ports (0.1%) (P < 0.05). There was a trend toward higher inversion rate of Dignity ports, which have a rectangular design with a relatively narrow base. Mean dwell in inverted ports was 114 days (7–580).Conclusion The incidence of port inversion without suture fixation of the port base to the pocket is extremely low. The present study shows differences in inversion incidence based on port design.Level of Evidence: Case Series, Level IV.
Comparison of Inversion (“flipping”) Rates Among Different Port Designs: A Single-Center Experience
Energy Technology Data Exchange (ETDEWEB)
Etezadi, Vahid, E-mail: vahid.etezadi@umm.edu; Trerotola, Scott O., E-mail: streroto@uphs.upenn.edu [University of Pennsylvania Medical Center, Division of Interventional Radiology, Department of Radiology (United States)
2017-04-15
PurposeTo compare incidence of port inversion among different types of implantable venous access devices.Materials and Methods Records of patients who underwent imaging-guided subcutaneous port placement without port fixation between July 2001 and April 2015 were reviewed with use of a quality assurance database. 1930 patients with complete follow-up (death or explant) were included in the study. Collected data included date and indication for port placement, port type, venous access site, immediate and long-term complications, indication for removal, and total number of catheter days. BMI of patients with inverted ports was also calculated.Results Port inversion within the pocket was observed in 18 patients (0.9%) including 7/82 (9%) of Dignity ports, 4/126 (3%) of Vaxcel plastic arm ports, 3/142 (2%) of Smartports, 2/100 (2%) of Powerports, 1/14 (7%) of Vaccess ports, and 1/1421 (0.07%) of Vortex LP ports. Among these designs, the inversion rate was significantly lower in Vortex LP ports (0.1%) (P < 0.05). There was a trend toward higher inversion rate of Dignity ports, which have a rectangular design with a relatively narrow base. Mean dwell in inverted ports was 114 days (7–580).Conclusion The incidence of port inversion without suture fixation of the port base to the pocket is extremely low. The present study shows differences in inversion incidence based on port design.Level of Evidence: Case Series, Level IV.
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 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.
Parkin, Gerard
2009-02-17
Deuterium kinetic isotope effects (KIEs) serve as versatile tools to infer details about reaction mechanisms and the nature of transition states, while equilibrium isotope effects (EIEs) associated with the site preferences of hydrogen and deuterium enable researchers to study aspects of molecular structure. Researchers typically interpret primary deuterium isotope effects based on two simple guidelines: (i) the KIE for an elementary reaction is normal (k(H)/k(D) > 1) and (ii) the EIE is dictated by deuterium preferring to be located in the site corresponding to the highest frequency oscillator. In this Account, we evaluate the applicability of these rules to the interactions of H-H and C-H bonds with a transition metal center. Significantly, experimental and computational studies question the predictability of primary EIEs in these systems based on the notion that deuterium prefers to occupy the highest frequency oscillator. In particular, the EIEs for (i) formation of sigma-complexes by coordination of H-H and C-H bonds and (ii) oxidative addition of dihydrogen exhibit unusual temperature dependencies, such that the same system may demonstrate both normal (i.e., K(H)/K(D) > 1) and inverse (i.e., K(H)/K(D) ZPE (where SYM is the symmetry factor, MMI is the mass-moment of inertia term, EXC is the excitation term, and ZPE is the zero-point energy term), and the distinctive temperature profile results from the inverse ZPE (enthalpy) and normal [SYM x MMI x EXC] (entropy) components opposing each other and having different temperature dependencies. At low temperatures, the ZPE component dominates and the EIE is inverse, while at high temperatures, the [SYM x MMI x EXC] component dominates and the EIE is normal. The inverse nature of the ZPE term is a consequence of the rotational and translational degrees of freedom of RH (R = H, CH(3)) becoming low-energy isotopically sensitive vibrations in the product, while the normal nature of the [SYM x MMI x EXC] component
Morrison, S; Hong, S L; Newell, K M
2007-08-01
The aim of this study was to investigate the postural center of pressure (COP) and surface muscle (EMG) dynamics of young adult participants under conditions where they were required to voluntarily produce random and regular sway motions in contrast to that of standing still. Frequency, amplitude and regularity measures of the COP excursion and EMG activity were assessed, as were measures of the coupling relations between the COP and EMG outputs. The results demonstrated that, even when standing still, there was a high degree of regularity in the COP output, with little difference in the modal frequency dynamics between standing still and preferred motion. Only during random conditions was a significantly greater degree of irregularity observed in the COP measures. The random-like movements were also characterized by a decrease in the level of synchrony between COP motion on the anterior-posterior (AP) and medio-lateral (ML) axes. In contrast, at muscle level, the random task resulted in the highest level of regularity (decreased ApEn) for the EMG output for soleus and tibialis anterior. The ability of individuals to produce a random motion was achieved through the decoupling of the COP motion in each dimension. This decoupling strategy was reflected by increased regularity of the EMG output as opposed to any significant change in the synchrony in the firing patterns of the muscles examined. Increased regularity across the individual muscles was accompanied by increased irregularity in COP dynamics, which can be characterized as a complexity tradeoff. Collectively, these findings support the view that the dynamics of muscle firing patterns does not necessarily map directly to the dynamics at the movement task level and vice versa.
International Nuclear Information System (INIS)
Namatame, Hirofumi; Taniguchi, Masaki
1994-01-01
Photoelectron spectroscopy is regarded as the most powerful means since it can measure almost perfectly the occupied electron state. On the other hand, inverse photoelectron spectroscopy is the technique for measuring unoccupied electron state by using the inverse process of photoelectron spectroscopy, and in principle, the similar experiment to photoelectron spectroscopy becomes feasible. The development of the experimental technology for inverse photoelectron spectroscopy has been carried out energetically by many research groups so far. At present, the heightening of resolution of inverse photoelectron spectroscopy, the development of inverse photoelectron spectroscope in which light energy is variable and so on are carried out. But the inverse photoelectron spectroscope for vacuum ultraviolet region is not on the market. In this report, the principle of inverse photoelectron spectroscopy and the present state of the spectroscope are described, and the direction of the development hereafter is groped. As the experimental equipment, electron guns, light detectors and so on are explained. As the examples of the experiment, the inverse photoelectron spectroscopy of semimagnetic semiconductors and resonance inverse photoelectron spectroscopy are reported. (K.I.)
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
Nozue, Miho; Shimazu, Taichi; Sasazuki, Shizuka; Charvat, Hadrien; Mori, Nagisa; Mutoh, Michihiro; Sawada, Norie; Iwasaki, Motoki; Yamaji, Taiki; Inoue, Manami; Kokubo, Yoshihiro; Yamagishi, Kazumasa; Iso, Hiroyasu; Tsugane, Shoichiro
2017-09-01
Background: Randomized controlled studies have investigated the short-term effect of soy product intake on blood pressure (BP) in normotensive people. To our knowledge, no prospective studies exist on the effect of habitual intake of fermented soy products, separate from total soy products, on BP in the general population. Objective: We examined the association between the habitual intake of soy products, including fermented soy products, and the development of high BP during a 5-y period among participants in a population-based prospective cohort study in Japan. Methods: The study included normotensive participants aged 40-69 y at baseline (926 men and 3239 women) who completed 2 questionnaires and whose BP was measured at the baseline survey between 1993 and 1994 and the 5-y follow-up in the Japan Public Health Center-Based Prospective Study Cohort II. The intake of soy products was assessed with a food-frequency questionnaire. High BP was defined as systolic blood pressure ≥130 mm Hg, diastolic blood pressure ≥85 mm Hg, or antihypertensive medication use. ORs and 95% CIs of high BP by frequency of soy products (miso, natto, and tofu) consumption, intake of total and fermented soy products, and intake of isoflavones from total and fermented soy products were estimated with the use of multiple logistic regression analysis. Results: Multivariable-adjusted ORs of high BP for the highest compared with the lowest tertile of total and fermented soy product intake were 1.03 (95% CI: 0.84, 1.25; P -trend = 0.786) and 0.72 (95% CI: 0.56, 0.92; P -trend = 0.009), respectively. The frequency of nonfermented soy product (tofu) intake was not associated with the development of high BP ( P -trend = 0.597). Conclusions: The intake of fermented soy products, but not total or nonfermented soy products, was inversely associated with developing high BP in men and women with normal BP. © 2017 American Society for Nutrition.
The crystallographic growth directions of Sn whiskers
International Nuclear Information System (INIS)
Stein, J.; Welzel, U.; Leineweber, A.; Huegel, W.; Mittemeijer, E.J.
2015-01-01
The growth directions of 55 Sn whiskers, i.e. the crystallographic orientation parallel to the whisker-growth axes, were determined using (i) a focused ion beam microscope for the determination of the physical growth angles of the whiskers with respect to a specimen (reference) coordinate system and (ii) an electron backscatter detector in a scanning electron microscope for the determination of the crystallographic orientation of the whiskers. The Sn whiskers were found to grow preferentially along low-index directions of the β-Sn crystal structure. The experimental findings of this study (and most of the results presented in the literature as well) were explained by applying, in a modified way, the Hartman–Perdok concept of periodic bond chains, i.e. chains of strong bonds running uninterruptedly through the structure, to the Sn whisker-growth phenomenon
Crystallographic computing system JANA2006: General features
Czech Academy of Sciences Publication Activity Database
Petříček, Václav; Dušek, Michal; Palatinus, Lukáš
2014-01-01
Roč. 229, č. 5 (2014), s. 345-352 ISSN 0044-2968 R&D Projects: GA ČR(CZ) GAP204/11/0809; GA ČR(CZ) GA14-03276S Grant - others:AV ČR(CZ) Praemium Academiae Institutional support: RVO:68378271 Keywords : JANA2006 * aperiodic structures * magnetic structures * crystallographic computing Subject RIV: BM - Solid Matter Physics ; Magnetism Impact factor: 1.310, year: 2014
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.
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.
[Crystallographic evaluation of structural changes in water].
Farashchuk, N F; Rakhmanin, Yu A; Savostikova, O N; Telenkova, O G
2014-01-01
The study of the structural state of tap water that has been stored for two days in the packaging materials of various type and in different conditions, was performed with the use of crystallographic method for the investigation of liquids based on a special approach for dehydration of the drop, which is a fixed thin "slice" of the examines liquid. Most organized crystallographic pattern was shown to observe in a drop of water after treatment Bioptron lamp (content of liquid-crystal associates (LCA)--6.90 ± 0.23), and stored in a silver vessel (content LCA--6.28 ± 0.17), and the least organized, almost amorphous precipitate is formed in a drop of water stored in plastic containers (content LCA--2.92 ± 0.15%). Basing on the obtained results, it can be concluded that the crystallographic method can be used for the identification of qualitative changes occurring in liquid water under the influence of various physical factors, for the identification of the rationality of the use of hereafter sophisticated quantitative techniques.
A crystallographically isolated dimeric hydrolyzed chlorophosphazene dianion
Directory of Open Access Journals (Sweden)
Matthew J. Panzner
2009-01-01
Full Text Available Single crystals of the title compound bis[bis(1-ethyl-3-methyl-imidazol-2-ylidenesilver(I] 1,5,5,7,11,11-hexachloro-2,8-dioxa-4,6,10,12,13,14-hexaaza-1λ5,3,5λ5,7λ5,9,11λ5-hexaphosphatricyclo[7.3.1.13,7]tetradeca-1(13,4,7(14,10-tetraene-6,12-diide 3,9-dioxide, [Ag(C6H10N22](Cl6N6O4P60.5, were isolated from the reaction of the silver N-heteocyclic carbene complex [Ag(C6H10N22]Cl and hexachlorocyclotriphosphazene [NPCl2]3 in the presence of water. The asymmetric unit contains one silver carbene cation with the carbene ligands bound to the Ag(I in an almost linear arrangement and one half of a hydrolyzed phosphazene dianion. The second cation and additional half of the anion are generated by an inversion center.
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.
Inversion: A Most Useful Kind of Transformation.
Dubrovsky, Vladimir
1992-01-01
The transformation assigning to every point its inverse with respect to a circle with given radius and center is called an inversion. Discusses inversion with respect to points, circles, angles, distances, space, and the parallel postulate. Exercises related to these topics are included. (MDH)
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.
Directory of Open Access Journals (Sweden)
Joel Sereno
2010-01-01
Full Text Available Inverse kinematics is the process of converting a Cartesian point in space into a set of joint angles to more efficiently move the end effector of a robot to a desired orientation. This project investigates the inverse kinematics of a robotic hand with fingers under various scenarios. Assuming the parameters of a provided robot, a general equation for the end effector point was calculated and used to plot the region of space that it can reach. Further, the benefits obtained from the addition of a prismatic joint versus an extra variable angle joint were considered. The results confirmed that having more movable parts, such as prismatic points and changing angles, increases the effective reach of a robotic hand.
International Nuclear Information System (INIS)
Desesquelles, P.
1997-01-01
Computer Monte Carlo simulations occupy an increasingly important place between theory and experiment. This paper introduces a global protocol for the comparison of model simulations with experimental results. The correlated distributions of the model parameters are determined using an original recursive inversion procedure. Multivariate analysis techniques are used in order to optimally synthesize the experimental information with a minimum number of variables. This protocol is relevant in all fields if physics dealing with event generators and multi-parametric experiments. (authors)
XTAL system of crystallographic programs: programmer's manual
International Nuclear Information System (INIS)
Hall, S.R.; Stewart, J.M.; Norden, A.P.; Munn, R.J.; Freer, S.T.
1980-02-01
This document establishes the basis for collaborative writing of transportable computer programs for x-ray crystallography. The concepts and general-purpose utility subroutines described here can be readily adapted to other scientific calculations. The complete system of crystallographic programs and subroutines is called XTAL and replaces the XRAY (6,7,8) system of programs. The coding language for the XTAL system is RATMAC (5). The XTAL system of programs contains routines for controlling execution of application programs. In this sense it forms a suboperating system that presents the same computational environment to the user and programmer irrespective of the operating system in use at a particular installation. These control routines replace all FORTRAN I/O code, supply character reading and writing, supply binary file reading and writing, serve as a support library for applications programs, and provide for interprogram communication
Shape and crystallographic orientation of nanodiamonds for quantum sensing.
Ong, S Y; Chipaux, M; Nagl, A; Schirhagl, R
2017-05-03
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.
Global crystallographic textures obtained by neutron and synchrotron radiation
International Nuclear Information System (INIS)
Brokmeier, Heinz-Guenter
2006-01-01
Global crystallographic textures belong to the main characteristic parameters of engineering materials. The global crystallographic texture is always the average texture of a well-defined sample volume which is representative to solve practical engineering problems. Thus a beam having a high penetration power is needed available as neutron or high energetic X-ray radiation. Texture type and texture sharpness are of great importance for materials properties such as the deep drawing behaviour, one of the basic techniques in many industries. Advantages and disadvantages of both radiations make them complementary for measuring crystallographic textures in a wide range of materials
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.
Crystallographic orientations in one-directional gray cast solidification
International Nuclear Information System (INIS)
Roviglione, A.; Hermida, J.D.
1991-01-01
The aim of this work is to determine the crystallographic orientations of austenite and the A laminar graphite and the compact, in one-directionally grown samples to decide upon the validity of the mentioned theory. (Author) [es
A Journey into Reciprocal Space; A crystallographer's perspective
Glazer, A. M.
2017-10-01
This book introduces undergraduate and graduate students to a crystallographer's view of real and reciprocal space, a concept that has been of particular use by crystallographers to understand the patterns of spots when x-rays are diffracted by crystals. It then proceeds to develop the concept in a form suitable for physics applications; such as how solid-state physicists use reciprocal space to explain various solid-state properties such as thermal and electrical phenomena.
Crystallographic cut that maximizes of the birefringence in photorefractive crystals
Rueda-Parada, Jorge Enrique
2017-01-01
The electro-optical birefringence effect depends on the crystal type, cut crystal, applied electric field and the incidence direction of light on the principal crystal faces. It is presented a study of maximizing the birefringence in photorefractive crystals of cubic crystallographic symmetry, in terms of these three parameters. General analytical expressions for the birefringence were obtained, from which birefringence can be established for any type of cut. A new crystallographic cut was en...
Surface layer temperature inversion in the Bay of Bengal
Digital Repository Service at National Institute of Oceanography (India)
Pankajakshan, T.; Gopalakrishna, V.V.; Muraleedharan, P.M.; Reddy, G.V.; Araligidad, N.; Shenoy, Shrikant
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...
Magnetic topology of Co-based inverse opal-like structures
Grigoryeva, N. A.; Mistonov, A. A.; Napolskii, K. S.; Sapoletova, N. A.; Eliseev, A. A.; Bouwman, W.; Byelov, D. V.; Petukhov, A. V.; Chernyshov, D. Yu.; Eckerlebe, H.; Vasilieva, A. V.; Grigoriev, S. V.
2011-08-01
The magnetic and structural properties of a cobalt inverse opal-like crystal have been studied by a combination of complementary techniques ranging from polarized neutron scattering and superconducting quantum interference device (SQUID) magnetometry to x-ray diffraction. Microradian small-angle x-ray diffraction shows that the inverse opal-like structure (OLS) synthesized by the electrochemical method fully duplicates the three-dimensional net of voids of the template artificial opal. The inverse OLS has a face-centered cubic (fcc) structure with a lattice constant of 640±10 nm and with a clear tendency to a random hexagonal close-packed structure along the [111] axes. Wide-angle x-ray powder diffraction shows that the atomic cobalt structure is described by coexistence of 95% hexagonal close-packed and 5% fcc phases. The SQUID measurements demonstrate that the inverse OLS film possesses easy-plane magnetization geometry with a coercive field of 14.0 ± 0.5 mT at room temperature. The detailed picture of the transformation of the magnetic structure under an in-plane applied field was detected with the help of small-angle diffraction of polarized neutrons. In the demagnetized state the magnetic system consists of randomly oriented magnetic domains. A complex magnetic structure appears upon application of the magnetic field, with nonhomogeneous distribution of magnetization density within the unit element of the OLS. This distribution is determined by the combined effect of the easy-plane geometry of the film and the crystallographic geometry of the opal-like structure with respect to the applied field direction.
Inverse problems of geophysics
International Nuclear Information System (INIS)
Yanovskaya, T.B.
2003-07-01
This report gives an overview and the mathematical formulation of geophysical inverse problems. General principles of statistical estimation are explained. The maximum likelihood and least square fit methods, the Backus-Gilbert method and general approaches for solving inverse problems are discussed. General formulations of linearized inverse problems, singular value decomposition and properties of pseudo-inverse solutions are given
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.
Study of the crystallographic and magnetic properties of cubic manganite spinels NiMn2O4
International Nuclear Information System (INIS)
Boucher, B.
1969-01-01
We study the variation of the crystallographic properties (inversion degree, position parameters and short range order) of the cubic spinel Mn ν Ni 1-ν [Mn 2ν Ni ν ]O 4 , as a function of the thermal treatment applied to the sample. ν lies between 0. 74 and 0. 93; the slower the sample is cooled the more inverse it is. We show, in a molecular field theory, that a system of three magnetic sublattices can afford a 'star' configuration. We establish the conditions of stability of such a structure and its evolution as a function of temperature is foreseen. Neutron diffraction measurements show that the magnetic structure of NiMn 2 O 4 at 4.2 K is a 'star' configuration and that with increasing temperature it becomes a collinear structure in agreement with the theory. Furthermore, we find an anomaly in the value of specific heat at the transition temperature between 'star' and collinear structures. (author) [fr
Microstructural Evolution of Inverse Bainite in a Hypereutectoid Low-Alloy Steel
Kannan, Rangasayee; Wang, Yiyu; Li, Leijun
2017-12-01
Microstructural evolution of inverse bainite during isothermal bainite transformation of a hypereutectoid low-alloy steel at 773 K (500 °C) was investigated through a series of interrupted isothermal experiments using a quench dilatometer. Microstructural characterization revealed that the inverse bainitic transformation starts by the nucleation of cementite (Fe3C) from parent austenite as a midrib in the bainitic microstructure. The inverse bainite becomes "degenerated" to typical upper bainite at prolonged transformation times. Crystallographic orientation relationships between the individual phases of inverse bainite microstructure were found to obey { _{γ } || _{θ } } { _{α } || _{θ } } { _{γ } || _{α } } 111_{γ } || { \\overline{2} 21} _{θ } } { 110} _{α } || { \\overline{2} 21} _{θ } } { 111} _{γ } || { 110 } _{α } {111} _{γ } || {211} _{θ } {110} _{α } || {211} _{θ } Furthermore, the crystallographic orientation deviations between the individual phases of inverse bainite microstructure suggest that the secondary carbide nucleation occurs from the inverse bainitic ferrite. Thermodynamic driving force calculations provide an explanation for the observed nucleation sequence in inverse bainite. The degeneracy of inverse bainite microstructure to upper bainite at prolonged transformation times is likely due to the effects of cementite midrib dissolution at the early stage and secondary carbide coarsening at the later stage.
HRTEM study of α-AlMnSi crystals including non-crystallographic projection axes
International Nuclear Information System (INIS)
Song, G.L.; Bursill, L.A.
1997-01-01
The structure of α-AlMnSi is examined by atomic resolution high-resolution transmission electron microscopy (HRTEM) and computer-based image matching techniques. Six distinct zone axes are examined; including both normal crystallographic and non-crystallographic zones axes of the structural motifs, which have m3-bar 5 icosahedral symmetry. The results provide a sound basis for understanding HRTEM images of the quasicrystalline alloy i-AlMnSi; thus it was examined to what extent the requirements for obtaining so-called structure images of complex alloy structures may be met experimentally and define when the images may be reliably interpreted on the basis of computer simulation and image-matching at about 0.17nm resolution. Most difficulty was experienced in obtaining the experimental images, especially for the non-crystallographic zones, which are very sensitive to slight changes in orientation off the desired zone axis or projection, the rate at which the crystal thickness is increasing (wedge-angle) and the orientation of the surfaces of the specimen. Surface amorphous layers due to oxidation and/or electron-induced irradiation damage also limit the efficiency of the HRTEM analysis. For the thin specimens used for HRTEM, both the electron diffraction patterns and the HRTEM images are characteristic of Im3-bar space group symmetry. It is suggested that this Im3-bar symmetry may be an example of a statistical symmetry, where the local symmetry is close to Pm3-bar but the average symmetry is Im3-bar. The transition from Pm3-bar to Im3-bar may be understood in terms of an analysis of small changes in the outer shells of the large icosahedral structural elements which are located at the corners and body-centers of the cubic unit cell. 21 refs., 3 tabs., 10 figs
HRTEM study of {alpha}-AlMnSi crystals including non-crystallographic projection axes
Energy Technology Data Exchange (ETDEWEB)
Song, G.L.; Bursill, L.A.
1997-06-01
The structure of {alpha}-AlMnSi is examined by atomic resolution high-resolution transmission electron microscopy (HRTEM) and computer-based image matching techniques. Six distinct zone axes are examined; including both normal crystallographic and non-crystallographic zones axes of the structural motifs, which have m3-bar 5 icosahedral symmetry. The results provide a sound basis for understanding HRTEM images of the quasicrystalline alloy i-AlMnSi; thus it was examined to what extent the requirements for obtaining so-called structure images of complex alloy structures may be met experimentally and define when the images may be reliably interpreted on the basis of computer simulation and image-matching at about 0.17nm resolution. Most difficulty was experienced in obtaining the experimental images, especially for the non-crystallographic zones, which are very sensitive to slight changes in orientation off the desired zone axis or projection, the rate at which the crystal thickness is increasing (wedge-angle) and the orientation of the surfaces of the specimen. Surface amorphous layers due to oxidation and/or electron-induced irradiation damage also limit the efficiency of the HRTEM analysis. For the thin specimens used for HRTEM, both the electron diffraction patterns and the HRTEM images are characteristic of Im3-bar space group symmetry. It is suggested that this Im3-bar symmetry may be an example of a statistical symmetry, where the local symmetry is close to Pm3-bar but the average symmetry is Im3-bar. The transition from Pm3-bar to Im3-bar may be understood in terms of an analysis of small changes in the outer shells of the large icosahedral structural elements which are located at the corners and body-centers of the cubic unit cell. 21 refs., 3 tabs., 10 figs.
X-Ray powder diffractometry, crystallographic phase analysis and ...
African Journals Online (AJOL)
Computerized X-Ray diffraction system has been used to determine the composition and lattice parameters of raw and activated kaolinite. The universal diffractometry URD 63 was interfaced with computer via an APX 63 software package for rapid capturing of data on reflected intensity and other crystallographic ...
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.
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
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
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} }D2 { {11bar{2}} }< 111rangle simple shear texture components. The formation of ultrafine equiaxed ferrite with submicron grain size has been observed in the overlapped area between the first and second weld pass. This is due to continuous dynamic strain-induced recrystallization as a result of simultaneous severe shear deformation and drastic undercooling.
Crystallographically-based analysis of the NMR spectra of maghemite
International Nuclear Information System (INIS)
Spiers, K.M.; Cashion, J.D.
2012-01-01
All possible iron environments with respect to nearest neighbour vacancies in vacancy-ordered and vacancy-disordered maghemite have been evaluated and used as the foundation for a crystallographically-based analysis of the published NMR spectra of maghemite. The spectral components have been assigned to particular configurations and excellent agreement obtained in comparing predicted spectra with published spectra taken in applied magnetic fields. The broadness of the published NMR lines has been explained by calculations of the magnetic dipole fields at the various iron sites and consideration of the supertransferred hyperfine fields. - Highlights: ► Analysis of 57 Fe NMR of maghemite based on vacancy ordering and nearest neighbour vacancies. ► Assignment of NMR spectral components based on crystallographic analysis of unique iron sites. ► Strong agreement between predicted spectra and published spectra taken in applied magnetic fields. ► Maghemite NMR spectral broadening due to various iron sites and supertransferred hyperfine field.
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.
An alternative to the crystallographic reconstruction of austenite in steels
International Nuclear Information System (INIS)
Bernier, Nicolas; Bracke, Lieven; Malet, Loïc; Godet, Stéphane
2014-01-01
An alternative crystallographic austenite reconstruction programme written in Matlab is developed by combining the best features of the existing models: the orientation relationship refinement, the local pixel-by-pixel analysis and the nuclei identification and spreading strategy. This programme can be directly applied to experimental electron backscatter diffraction mappings. Its applicability is demonstrated on both quenching and partitioning and as-quenched lath-martensite steels. - Highlights: • An alternative crystallographic austenite reconstruction program is developed. • The method combines a local analysis and a nuclei identification/spreading strategy. • The validity of the calculated orientation relationship is verified on a Q and P steel. • The accuracy of the reconstructed microtexture is investigated on a martensite steel
Automated identification of crystallographic ligands using sparse-density representations
International Nuclear Information System (INIS)
Carolan, C. G.; Lamzin, V. S.
2014-01-01
A novel procedure for identifying ligands in macromolecular crystallographic electron-density maps is introduced. Density clusters in such maps can be rapidly attributed to one of 82 different ligands in an automated manner. A novel procedure for the automatic identification of ligands in macromolecular crystallographic electron-density maps is introduced. It is based on the sparse parameterization of density clusters and the matching of the pseudo-atomic grids thus created to conformationally variant ligands using mathematical descriptors of molecular shape, size and topology. In large-scale tests on experimental data derived from the Protein Data Bank, the procedure could quickly identify the deposited ligand within the top-ranked compounds from a database of candidates. This indicates the suitability of the method for the identification of binding entities in fragment-based drug screening and in model completion in macromolecular structure determination
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.
Crystallographic data processing for free-electron laser sources
International Nuclear Information System (INIS)
White, Thomas A.; Barty, Anton; Stellato, Francesco; Holton, James M.; Kirian, Richard A.; Zatsepin, Nadia A.; Chapman, Henry N.
2013-01-01
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 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.
Some non-linear physics in crystallographic structures
International Nuclear Information System (INIS)
Aubry, S.
1977-10-01
A summary of studies on simple but strongly nonlinear crystallographic models that make use of some methods in stochasticity is presented. Two one-dimensional models are described; one has been studied to understand some aspects of the nonlinear dynamics in crystals when close to the transition temperature, the other is for commensurability and incommensurability problems. Periodic orbits and the dynamics of a one-dimensional coupled double-well chain are considered, along with lattice locking and stochasticity
The crystallographic space groups and Heterotic string theory
International Nuclear Information System (INIS)
El Naschie, M.S.
2009-01-01
While the 17 planar crystallographic groups were shown to correspond to 17 two and three Stein spaces with a total dimension equal to DimE12=5α-bar o ≅685, the present work reveals that the corresponding 219 three dimensional groups leads to a total dimensionality equal to N o ≅8872 which happens to be the exact total number of massless states of the transfinite version of Heterotic super string spectrum.
Towards automated crystallographic structure refinement with phenix.refine
Afonine, Pavel V.; Grosse-Kunstleve, Ralf W.; Echols, Nathaniel; Headd, Jeffrey J.; Moriarty, Nigel W.; Mustyakimov, Marat; Terwilliger, Thomas C.; Urzhumtsev, Alexandre; Zwart, Peter H.; Adams, Paul D.
2012-01-01
phenix.refine is a program within the PHENIX package that supports crystallographic structure refinement against experimental data with a wide range of upper resolution limits using a large repertoire of model parameterizations. It has several automation features and is also highly flexible. Several hundred parameters enable extensive customizations for complex use cases. Multiple user-defined refinement strategies can be applied to specific parts of the model in a single refinement run. An i...
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.
Crystallographic features of lath martensite in low-carbon steel
International Nuclear Information System (INIS)
Kitahara, Hiromoto; Ueji, Rintaro; Tsuji, Nobuhiro; Minamino, Yoritoshi
2006-01-01
Electron backscattering diffraction with field-emission scanning electron microscopy was used to analyze crystallographically the lath martensite structure in a 0.20% carbon steel. The crystallographic features of the lath martensite structure, of the order of the prior austenite grain size or larger, were clarified. Although the orientations of the martensite crystals were scattered around the ideal variant orientations, the martensite in this steel maintained the Kurdjumov-Sachs (K-S) orientation relationship. The procedures of the crystallographic analysis of the martensite (ferrite) phase with the K-S orientation relationship were explained in detail. Variant analysis showed that all 24 possible variants did not necessarily appear within a single prior austenite grain and that all six variants did not necessarily appear within each packet. Specific combinations of two variants appeared within local regions (sub-blocks), indicating a strict rule for variant selection. Prior austenite grain boundaries and most of the packet boundaries were clearly recognized. However, it was difficult to determine the block boundaries within the sub-blocks
Crystallographic deterioration of MOVPE InN during the growth
International Nuclear Information System (INIS)
Sugita, K.; Nagai, Y.; Houchin, Y.; Hashimoto, A.; Yamamoto, A.
2007-01-01
This paper reports the crystallographic degradation of MOVPE InN during the growth. Using FWHMs of X-ray rocking curve, tilt ((0002)) and twist ((10-10)) angle distributions are evaluated and effects of the major growth parameters, such as growth temperature, growth time and with/without GaN buffer in the degradation, are revealed. With increasing either thickness of grown InN or growth temperature up to 600 C, the tilt angle distribution is markedly increased, indicating the crystallographic degradation of grown films. The use of a GaN buffer reduces such degradation. Since the twist angle distribution is scarcely changed by such growth parameters, the destruction of InN crystals during growth and annealing is concluded to be anisotropic. The trends of the crystallographic degradation revealed here are in good agreement with those for the electrical and optical degradation previously reported. (copyright 2007 WILEY-VCH Verlag GmbH and Co. KGaA, Weinheim) (orig.)
Acute puerperal uterine inversion
International Nuclear Information System (INIS)
Hussain, M.; Liaquat, N.; Noorani, K.; Bhutta, S.Z; Jabeen, T.
2004-01-01
Objective: To determine the frequency, causes, clinical presentations, management and maternal mortality associated with acute puerperal inversion of the uterus. Materials and Methods: All the patients who developed acute puerperal inversion of the uterus either in or outside the JPMC were included in the study. Patients of chronic uterine inversion were not included in the present study. Abdominal and vaginal examination was done to confirm and classify inversion into first, second or third degrees. Results: 57036 deliveries and 36 acute uterine inversions occurred during the study period, so the frequency of uterine inversion was 1 in 1584 deliveries. Mismanagement of third stage of labour was responsible for uterine inversion in 75% of patients. Majority of the patients presented with shock, either hypovolemic (69%) or neurogenic (13%) in origin. Manual replacement of the uterus under general anaesthesia with 2% halothane was successfully done in 35 patients (97.5%). Abdominal hysterectomy was done in only one patient. There were three maternal deaths due to inversion. Conclusion: Proper education and training regarding placental delivery, diagnosis and management of uterine inversion must be imparted to the maternity care providers especially to traditional birth attendants and family physicians to prevent this potentially life-threatening condition. (author)
Inverse logarithmic potential problem
Cherednichenko, V G
1996-01-01
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.
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....
Drozd, Marek; Daszkiewicz, Marek
2018-06-01
According to literature data the two crystals are known: guanidinium m-nitrobenzoate and guanidinium p-nitrobenzoate. Both compounds belong to noncetrosymmetric crystallographic systems are consider as second order generators in nonlinear optic (NLO). For each of these crystals the detailed crystallographic, theoretical calculations and vibrational studies were performed. It is interesting that nitrobenzoic acid create tree variety of compounds ((2) ortho-, (3) meta- and (4) para-) what any data for third member of guanidinium nitrobenzoate crystal were not known. The guanidinium o-nitrobenzoate hydrate crystal was synthesized first time. The performed X-ray crystallographic study shown that crystal belongs to space group without macroscopic symmetry center. Additionally, the vibrational spectra (intensities, frequencies and PED analysis) of investigated compound are presented. These results are compared with theoretical calculations for equilibrium geometry and vibrational properties. Furthermore, the results of the theoretical approach include HOMO and LUMO energies and first order hyperpolarizability were obtained, also. On the basis of these data the crystal was classified as second order generator. All obtained results are compared with previous literature data of guanidinium m-nitrobenzoate and guanidinium p-nitrobenzoate compounds. Surprisingly, each of examined crystal belongs to different crystallographic system and shows different vibrational properties.
The effect of plastic strain on the evolution of crystallographic texture in Zircaloy-2
International Nuclear Information System (INIS)
Ballinger, R.G.; Lucas, G.E.; Pelloux, R.M.
1984-01-01
The evolution of crystallographic texture during plastic deformation was investigated in Zircaloy-2 using X-ray and metallographic techniques. Inverse pole figures, the resolved fraction of basal poles, and the volume fraction of twinned material, were determined as a function of plastic strain for several strain paths and initial textures at 298 K and 623 K. Incremental transverse platic strain ratios (R) were measured as a function of plastic strain. Texture rotation occurs early in the deformation process, after as little as 1.5% plastic strain. For compressive plastic strains, the resolved fraction of basal poles increases in the direction parallel to the strain axis. For tensile plastic strains, the resolved fraction of basal poles decreases in the direction parallel to the strain axis. The rate of change of the resolved fraction of basal poles with plastic strain is a function of the initial resolved fraction of basal poles. The texture rotation can be explained by considering the operating of the principal tensile twinning systems, [10anti 12], . (orig.)
Effect of plastic strain on the evolution of crystallographic texture in Zircaloy-2
Energy Technology Data Exchange (ETDEWEB)
Ballinger, R.G. (Massachusetts Inst. of Tech., Cambridge (USA)); Lucas, G.E. (California Univ., Santa Barbara (USA)); Pelloux, R.M. (Massachusetts Inst. of Tech., Cambridge (USA). Dept. of Materials Science and Engineering)
1984-09-01
The evolution of crystallographic texture during plastic deformation was investigated in Zircaloy-2 using X-ray and metallographic techniques. Inverse pole figures, the resolved fraction of basal poles, and the volume fraction of twinned material, were determined as a function of plastic strain for several strain paths and initial textures at 298 K and 623 K. Incremental transverse platic strain ratios (R) were measured as a function of plastic strain. Texture rotation occurs early in the deformation process, after as little as 1.5% plastic strain. For compressive plastic strains, the resolved fraction of basal poles increases in the direction parallel to the strain axis. For tensile plastic strains, the resolved fraction of basal poles decreases in the direction parallel to the strain axis. The rate of change of the resolved fraction of basal poles with plastic strain is a function of the initial resolved fraction of basal poles. The texture rotation can be explained by considering the operating of the principal tensile twinning systems, (10anti 12),
The effect of plastic strain on the evolution of crystallographic texture in Zircaloy-2
Ballinger, R. G.; Lucas, G. E.; Pelloux, R. M.
1984-09-01
The evolution of crystallographic texture during plastic deformation was investigated in Zircaloy-2 using X-ray and metallographic techniques. Inverse pole figures, the resolved fraction of basal poles, and the volume fraction of twinned material, were determined as a function of plastic strain for several strain paths and initial textures at 298 K and 623 K. Incremental transverse platic strain ratios ( R) were mesured as a function of plastic strain. Texture rotation occurs early in the deformation process, after as little as 1.5% plastic strain. For compressive plastic strains, the resolved fraction of basal poles increases in the direction parallel to the strain axis. For tensile plastic strains, the resolved fraction of basal poles decreases in the direction parallel to the strain axis. The rate of change of the resolved fraction of basal poles with plastic strain is a function of the initial resolved fraction of basal poles. The texture rotation can be explained by considering the operation of the principal tensile twinning systems, {101¯2}.
The use of Fourier reverse transforms in crystallographic phase refinement
Energy Technology Data Exchange (ETDEWEB)
Ringrose, Sharon [Iowa State Univ., Ames, IA (United States)
1997-10-08
Often a crystallographer obtains an electron density map which shows only part of the structure. In such cases, the phasing of the trial model is poor enough that the electron density map may show peaks in some of the atomic positions, but other atomic positions are not visible. There may also be extraneous peaks present which are not due to atomic positions. A method for determination of crystal structures that have resisted solution through normal crystallographic methods has been developed. PHASER is a series of FORTRAN programs which aids in the structure solution of poorly phased electron density maps by refining the crystallographic phases. It facilitates the refinement of such poorly phased electron density maps for difficult structures which might otherwise not be solvable. The trial model, which serves as the starting point for the phase refinement, may be acquired by several routes such as direct methods or Patterson methods. Modifications are made to the reverse transform process based on several assumptions. First, the starting electron density map is modified based on the fact that physically the electron density map must be non-negative at all points. In practice a small positive cutoff is used. A reverse Fourier transform is computed based on the modified electron density map. Secondly, the authors assume that a better electron density map will result by using the observed magnitudes of the structure factors combined with the phases calculated in the reverse transform. After convergence has been reached, more atomic positions and less extraneous peaks are observed in the refined electron density map. The starting model need not be very large to achieve success with PHASER; successful phase refinement has been achieved with a starting model that consists of only 5% of the total scattering power of the full molecule. The second part of the thesis discusses three crystal structure determinations.
The Almost Periodic Rigidity of Crystallographic Bar-Joint Frameworks
Directory of Open Access Journals (Sweden)
Ghada Badri
2014-04-01
Full Text Available A crystallographic bar-joint framework, C in Rd, is shown to be almost periodically infinitesimally rigid if and only if it is strictly periodically infinitesimally rigid and the rigid unit mode (RUM spectrum, Ω (C, is a singleton. Moreover, the almost periodic infinitesimal flexes of C are characterised in terms of a matrix-valued function, ΦC(z, on the d-torus, Td, determined by a full rank translation symmetry group and an associated motif of joints and bars.
Hydrophilic Pt nanoflowers: synthesis, crystallographic analysis and catalytic performance.
Mourdikoudis, Stefanos; Altantzis, Thomas; Liz-Marzán, Luis M; Bals, Sara; Pastoriza-Santos, Isabel; Pérez-Juste, Jorge
2016-05-21
Water-soluble Pt nanoflowers (NFs) were prepared by diethylene glycol-mediated reduction of Pt acetylacetonate (Pt(acac) 2 ) in the presence of polyethylenimine. Advanced electron microscopy analysis showed that the NFs consist of multiple branches with a truncated cubic morphology and different crystallographic orientations. We demonstrate that the nature of the solvent strongly influences the resulting morphology. The catalytic performance of the Pt NFs in 4-nitrophenol reduction was found to be superior to that of other nanoparticle-based catalysts. Additionally, the Pt NFs display good catalytic reusability with no loss of activity after five consecutive cycles.
International Nuclear Information System (INIS)
Burkhard, N.R.
1979-01-01
The gravity inversion code applies stabilized linear inverse theory to determine the topography of a subsurface density anomaly from Bouguer gravity data. The gravity inversion program consists of four source codes: SEARCH, TREND, INVERT, and AVERAGE. TREND and INVERT are used iteratively to converge on a solution. SEARCH forms the input gravity data files for Nevada Test Site data. AVERAGE performs a covariance analysis on the solution. This document describes the necessary input files and the proper operation of the code. 2 figures, 2 tables
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...... inversions are compared against classical smooth results and available boreholes. With the focusing approach, the obtained blocky results agree with the underlying geology and allow for easier interpretation by the end-user....
International Nuclear Information System (INIS)
Rosenwald, J.-C.
2008-01-01
The lecture addressed the following topics: Optimizing radiotherapy dose distribution; IMRT contributes to optimization of energy deposition; Inverse vs direct planning; Main steps of IMRT; Background of inverse planning; General principle of inverse planning; The 3 main components of IMRT inverse planning; The simplest cost function (deviation from prescribed dose); The driving variable : the beamlet intensity; Minimizing a 'cost function' (or 'objective function') - the walker (or skier) analogy; Application to IMRT optimization (the gradient method); The gradient method - discussion; The simulated annealing method; The optimization criteria - discussion; Hard and soft constraints; Dose volume constraints; Typical user interface for definition of optimization criteria; Biological constraints (Equivalent Uniform Dose); The result of the optimization process; Semi-automatic solutions for IMRT; Generalisation of the optimization problem; Driving and driven variables used in RT optimization; Towards multi-criteria optimization; and Conclusions for the optimization phase. (P.A.)
Towards automated crystallographic structure refinement with phenix.refine
Energy Technology Data Exchange (ETDEWEB)
Afonine, Pavel V., E-mail: pafonine@lbl.gov; Grosse-Kunstleve, Ralf W.; Echols, Nathaniel; Headd, Jeffrey J.; Moriarty, Nigel W. [Lawrence Berkeley National Laboratory, One Cyclotron Road, MS64R0121, Berkeley, CA 94720 (United States); Mustyakimov, Marat; Terwilliger, Thomas C. [Los Alamos National Laboratory, M888, Los Alamos, NM 87545 (United States); Urzhumtsev, Alexandre [CNRS–INSERM–UdS, 1 Rue Laurent Fries, BP 10142, 67404 Illkirch (France); Université Henri Poincaré, Nancy 1, BP 239, 54506 Vandoeuvre-lès-Nancy (France); Zwart, Peter H. [Lawrence Berkeley National Laboratory, One Cyclotron Road, MS64R0121, Berkeley, CA 94720 (United States); Adams, Paul D. [Lawrence Berkeley National Laboratory, One Cyclotron Road, MS64R0121, Berkeley, CA 94720 (United States); University of California Berkeley, Berkeley, CA 94720 (United States)
2012-04-01
phenix.refine is a program within the PHENIX package that supports crystallographic structure refinement against experimental data with a wide range of upper resolution limits using a large repertoire of model parameterizations. This paper presents an overview of the major phenix.refine features, with extensive literature references for readers interested in more detailed discussions of the methods. phenix.refine is a program within the PHENIX package that supports crystallographic structure refinement against experimental data with a wide range of upper resolution limits using a large repertoire of model parameterizations. It has several automation features and is also highly flexible. Several hundred parameters enable extensive customizations for complex use cases. Multiple user-defined refinement strategies can be applied to specific parts of the model in a single refinement run. An intuitive graphical user interface is available to guide novice users and to assist advanced users in managing refinement projects. X-ray or neutron diffraction data can be used separately or jointly in refinement. phenix.refine is tightly integrated into the PHENIX suite, where it serves as a critical component in automated model building, final structure refinement, structure validation and deposition to the wwPDB. This paper presents an overview of the major phenix.refine features, with extensive literature references for readers interested in more detailed discussions of the methods.
Crystallographic investigation of grain selection during initial solidification
International Nuclear Information System (INIS)
Esaka, H; Shinozuka, K; Kataoka, Y
2016-01-01
Normally, macroscopic solidified structure consists of chill, columnar and equiaxed zones. In a chill zone, many fine grains nucleate on the mold surface and grow their own preferred growth direction. Only a few of them continue to grow because of grain selection. In order to understand the grain selection process, crystallographic investigation has been carried out in the zone of initial solidification in this study. 10 g of Al-6 wt%Si alloy was melted at 850 °C and poured on the thick copper plate. Longitudinal cross section of the solidified shell was observed by a SEM and analyzed by EBSD. The result of EBSD mapping reveals that crystallographic orientation was random in the range of initial solidification. Further, some grains are elongated along their <100> direction. Columnar grains, whose growth directions are almost parallel to the heat flow direction, develop via grain selection. Here, a dendrite whose growth direction is close to the heat flow direction overgrows the other dendrite whose growth direction is far from the heat flow direction. However, sometimes we observed that dendrite, whose zenith angle is large, overgrew the other dendrite. It can be deduced that the time of nucleation on the mold surface is not constant. (paper)
Crystallographic study of one turn of G/C-rich B-DNA.
Heinemann, U; Alings, C
1989-11-20
The DNA decamer d(CCAGGCCTGG) has been studied by X-ray crystallography. At a nominal resolution of 1.6 A, the structure was refined to R = 16.9% using stereochemical restraints. The oligodeoxyribonucleotide forms a straight B-DNA double helix with crystallographic dyad symmetry and ten base-pairs per turn. In the crystal lattice, DNA fragments stack end-to-end along the c-axis to form continuous double helices. The overall helical structure and, notably, the groove dimensions of the decamer are more similar to standard, fiber diffraction-determined B-DNA than A-tract DNA. A unique stacking geometry is observed at the CA/TG base-pair step, where an increased rotation about the helix axis and a sliding motion of the base-pairs along their long axes leads to a superposition of the base rings with neighboring carbonyl and amino functions. Three-center (bifurcated) hydrogen bonds are possible at the CC/GG base-pair steps of the decamer. In their common sequence elements, d(CCAGGCCTGG) and the related G.A mismatch decamer d(CCAAGATTGG) show very similar three-dimensional structures, except that d(CCAGGCCTGG) appears to have a less regularly hydrated minor groove. The paucity of minor groove hydration in the center of the decamer may be a general feature of G/C-rich DNA and explain its relative instability in the B-form of DNA.
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...... pure meta-heuristics. We study problem-adapted inversion algorithms that exploit the knowledge of the smoothness of the misfit function of the problem. Optimal sampling strategies exist for such problems, but many of these problems remain hard. © 2012 Springer-Verlag....
Inverse scale space decomposition
DEFF Research Database (Denmark)
Schmidt, Marie Foged; Benning, Martin; Schönlieb, Carola-Bibiane
2018-01-01
We investigate the inverse scale space flow as a decomposition method for decomposing data into generalised singular vectors. We show that the inverse scale space flow, based on convex and even and positively one-homogeneous regularisation functionals, can decompose data represented...... by the application of a forward operator to a linear combination of generalised singular vectors into its individual singular vectors. We verify that for this decomposition to hold true, two additional conditions on the singular vectors are sufficient: orthogonality in the data space and inclusion of partial sums...... of the subgradients of the singular vectors in the subdifferential of the regularisation functional at zero. We also address the converse question of when the inverse scale space flow returns a generalised singular vector given that the initial data is arbitrary (and therefore not necessarily in the range...
Crystallographic disorder and magnetism in UPd2-xSn
International Nuclear Information System (INIS)
Suellow, S.; Mattheus, C.C.; Becker, B.; Snel, C.E.; Nieuwenhuys, G.J.; Mydosh, J.A.; Schenck, A.
1997-01-01
The intermetallic compound UPd 2 Sn has been shown in previous investigations to crystallize in an orthorhombic structure (space group Pnma). No indications for magnetic or superconducting transitions were found. However, if the Pd content is reduced, then, similar to UNi 2 Sn, a structural transition occurs. We prepared UPd 1.85 Sn and found it to crystallize as a Heusler compound in the MnCu 2 Al-structure (space group Fm anti 3m). Now the system undergoes a transition into a disordered magnetic state at T mag ≅ 28 K. Here, we present our measurements of the specific heat, susceptibility and muon relaxation of UPd 1.85 Sn, and discuss the nature of the magnetic state in relation to the crystallographic structure. (orig.)
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.
Generalized inverses theory and computations
Wang, Guorong; Qiao, Sanzheng
2018-01-01
This book begins with the fundamentals of the generalized inverses, then moves to more advanced topics. It presents a theoretical study of the generalization of Cramer's rule, determinant representations of the generalized inverses, reverse order law of the generalized inverses of a matrix product, structures of the generalized inverses of structured matrices, parallel computation of the generalized inverses, perturbation analysis of the generalized inverses, an algorithmic study of the computational methods for the full-rank factorization of a generalized inverse, generalized singular value decomposition, imbedding method, finite method, generalized inverses of polynomial matrices, and generalized inverses of linear operators. This book is intended for researchers, postdocs, and graduate students in the area of the generalized inverses with an undergraduate-level understanding of linear algebra.
Some results on inverse scattering
International Nuclear Information System (INIS)
Ramm, A.G.
2008-01-01
A review of some of the author's results in the area of inverse scattering is given. The following topics are discussed: (1) Property C and applications, (2) Stable inversion of fixed-energy 3D scattering data and its error estimate, (3) Inverse scattering with 'incomplete' data, (4) Inverse scattering for inhomogeneous Schroedinger equation, (5) Krein's inverse scattering method, (6) Invertibility of the steps in Gel'fand-Levitan, Marchenko, and Krein inversion methods, (7) The Newton-Sabatier and Cox-Thompson procedures are not inversion methods, (8) Resonances: existence, location, perturbation theory, (9) Born inversion as an ill-posed problem, (10) Inverse obstacle scattering with fixed-frequency data, (11) Inverse scattering with data at a fixed energy and a fixed incident direction, (12) Creating materials with a desired refraction coefficient and wave-focusing properties. (author)
Inversion assuming weak scattering
DEFF Research Database (Denmark)
Xenaki, Angeliki; Gerstoft, Peter; Mosegaard, Klaus
2013-01-01
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...
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.
Radon concentration inversions in the troposphere
International Nuclear Information System (INIS)
Pereira, E.B.
1987-07-01
Vertical concentrations of radon in the lower troposphere were obtained in Southern Brazil up to 7Km high and have shown unexpected inverted profiles. The presence of low pressure center systems southwest to the flight path suggested that inversions might have been originated by a vertical transport mechanism based on the large scale circulation of developing synoptic systems. A simple friction-driven circulation model was contructed and the transport equation was solved. (author) [pt
Electrochemically driven emulsion inversion
Johans, Christoffer; Kontturi, Kyösti
2007-09-01
It is shown that emulsions stabilized by ionic surfactants can be inverted by controlling the electrical potential across the oil-water interface. The potential dependent partitioning of sodium dodecyl sulfate (SDS) was studied by cyclic voltammetry at the 1,2-dichlorobenzene|water interface. In the emulsion the potential control was achieved by using a potential-determining salt. The inversion of a 1,2-dichlorobenzene-in-water (O/W) emulsion stabilized by SDS was followed by conductometry as a function of added tetrapropylammonium chloride. A sudden drop in conductivity was observed, indicating the change of the continuous phase from water to 1,2-dichlorobenzene, i.e. a water-in-1,2-dichlorobenzene emulsion was formed. The inversion potential is well in accordance with that predicted by the hydrophilic-lipophilic deviation if the interfacial potential is appropriately accounted for.
DEFF Research Database (Denmark)
Gale, A.S.; Surlyk, Finn; Anderskouv, Kresten
2013-01-01
Evidence from regional stratigraphical patterns in Santonian−Campanian chalk is used to infer the presence of a very broad channel system (5 km across) with a depth of at least 50 m, running NNW−SSE across the eastern Isle of Wight; only the western part of the channel wall and fill is exposed. W......−Campanian chalks in the eastern Isle of Wight, involving penecontemporaneous tectonic inversion of the underlying basement structure, are rejected....
Reactivity in inverse micelles
International Nuclear Information System (INIS)
Brochette, Pascal
1987-01-01
This research thesis reports the study of the use of micro-emulsions of water in oil as reaction support. Only the 'inverse micelles' domain of the ternary mixing (water/AOT/isooctane) has been studied. The main addressed issues have been: the micro-emulsion disturbance in presence of reactants, the determination of reactant distribution and the resulting kinetic theory, the effect of the interface on electron transfer reactions, and finally protein solubilization [fr
International Nuclear Information System (INIS)
Steinhauer, L.C.; Romea, R.D.; Kimura, W.D.
1997-01-01
A new method for laser acceleration is proposed based upon the inverse process of transition radiation. The laser beam intersects an electron-beam traveling between two thin foils. The principle of this acceleration method is explored in terms of its classical and quantum bases and its inverse process. A closely related concept based on the inverse of diffraction radiation is also presented: this concept has the significant advantage that apertures are used to allow free passage of the electron beam. These concepts can produce net acceleration because they do not satisfy the conditions in which the Lawson-Woodward theorem applies (no net acceleration in an unbounded vacuum). Finally, practical aspects such as damage limits at optics are employed to find an optimized set of parameters. For reasonable assumptions an acceleration gradient of 200 MeV/m requiring a laser power of less than 1 GW is projected. An interesting approach to multi-staging the acceleration sections is also presented. copyright 1997 American Institute of Physics
Intersections, ideals, and inversion
International Nuclear Information System (INIS)
Vasco, D.W.
1998-01-01
Techniques from computational algebra provide a framework for treating large classes of inverse problems. In particular, the discretization of many types of integral equations and of partial differential equations with undetermined coefficients lead to systems of polynomial equations. The structure of the solution set of such equations may be examined using algebraic techniques.. For example, the existence and dimensionality of the solution set may be determined. Furthermore, it is possible to bound the total number of solutions. The approach is illustrated by a numerical application to the inverse problem associated with the Helmholtz equation. The algebraic methods are used in the inversion of a set of transverse electric (TE) mode magnetotelluric data from Antarctica. The existence of solutions is demonstrated and the number of solutions is found to be finite, bounded from above at 50. The best fitting structure is dominantly one dimensional with a low crustal resistivity of about 2 ohm-m. Such a low value is compatible with studies suggesting lower surface wave velocities than found in typical stable cratons
Intersections, ideals, and inversion
Energy Technology Data Exchange (ETDEWEB)
Vasco, D.W.
1998-10-01
Techniques from computational algebra provide a framework for treating large classes of inverse problems. In particular, the discretization of many types of integral equations and of partial differential equations with undetermined coefficients lead to systems of polynomial equations. The structure of the solution set of such equations may be examined using algebraic techniques.. For example, the existence and dimensionality of the solution set may be determined. Furthermore, it is possible to bound the total number of solutions. The approach is illustrated by a numerical application to the inverse problem associated with the Helmholtz equation. The algebraic methods are used in the inversion of a set of transverse electric (TE) mode magnetotelluric data from Antarctica. The existence of solutions is demonstrated and the number of solutions is found to be finite, bounded from above at 50. The best fitting structure is dominantly onedimensional with a low crustal resistivity of about 2 ohm-m. Such a low value is compatible with studies suggesting lower surface wave velocities than found in typical stable cratons.
Testing earthquake source inversion methodologies
Page, Morgan T.; Mai, Paul Martin; Schorlemmer, Danijel
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
Synthesis, crystallographic and magnetic properties of protactinium pnictides
International Nuclear Information System (INIS)
Hery, Yves.
1979-03-01
From a theoretical point of view, protactinium lies in a very important place in the periodic system for it seems to be the first element of the actinide series where the 5f state is occupied. We have studied protactinium pnictides, particularly arsenides and antimonides. PaAs 2 , Pa 3 As 4 , PaSb 2 and Pa 3 Sb 4 were synthetized and their crystallographic properties were determined and discussed. We have measured the magnetic susceptibilities of PaC, PaAs 2 and PaSb 2 . Protactinium exhibits a dual character. In its monocarbide, which is a weakly diamagnet, it behaves as a transition element while in the temperature independent paramagnets PaAs 2 and PaSb 2 , it behaves like a 'f' element. This 'f' element character increases with increasing metal-metal distances. Furthermore the radial expansion of the protactinium 5f orbital seems to be more important than the Uranium one, and consequently the corresponding protactinium 5f electrons are less localized. In addition, some protactinium chalcogenides (βPaS 2 , γPaSe 2 and PaOSe) have been identified [fr
Preliminary crystallographic characterization of an RNA helicase from Kunjin virus
International Nuclear Information System (INIS)
Mastrangelo, Eloise; Bollati, Michela; Milani, Mario; Brisbarre, Nadège; Lamballerie, Xavier de; Coutard, Bruno; Canard, Bruno; Khromykh, Alexander; Bolognesi, Martino
2006-01-01
The C-terminal 440 amino acids of the NS3 protein from Kunjin virus (Flaviviridae) code for a helicase. The protein has been overexpressed and crystallized. Characterization of the isolated monoclinic crystal form and diffraction data (at 3.0 Å resolution) are presented, together with a preliminary molecular-replacement solution. Kunjin virus is a member of the Flavivirus genus and is an Australian variant of West Nile virus. The C-terminal domain of the Kunjin virus NS3 protein displays helicase activity. The protein is thought to separate daughter and template RNA strands, assisting the initiation of replication by unwinding RNA secondary structure in the 3′ nontranslated region. Expression, purification and preliminary crystallographic characterization of the NS3 helicase domain are reported. It is shown that Kunjin virus helicase may adopt a dimeric assembly in absence of nucleic acids, oligomerization being a means to provide the helicases with multiple nucleic acid-binding capability, facilitating translocation along the RNA strands. Kunjin virus NS3 helicase domain is an attractive model for studying the molecular mechanisms of flavivirus replication, while simultaneously providing a new basis for the rational development of anti-flaviviral compounds
Phormidium phycoerythrin forms hexamers in crystals: a crystallographic study
Sonani, Ravi Raghav; Sharma, Mahima; Gupta, Gagan Deep; Kumar, Vinay; Madamwar, Datta
2015-01-01
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. PMID:26249689
Neutron crystallographic studies of amino acids and nucleic acids
International Nuclear Information System (INIS)
Kashiwagi, Tatsuki
2014-01-01
Neutron crystallographic studies of two representative umami materials were executed utilizing iBLX at MLF/J-PARC. The results of them will be summarized in this report. At first, structure analysis of the alpha form crystal of L-glutamic acid was performed in order to assess the usefulness of neutron crystallography at iBIX to our company's R and D. Neutron crystal structure of it was successfully determined at 0.6 A resolution. All hydrogen atoms were clearly observed. Next, the mixed crystal of disodium Inosine-5'-phosphate (IMP · 2Na) and disodium Guanosine-5'-phosphate (GMP · 2Na) was analyzed by neutron crystallography. Neutron crystal structure of the mixed crystal of IMP and GMP (IM/GMP rate = 1.7) was successfully determined at 0.8 A resolution. In the neutron crystal structure of the mixed crystal, the hydrogen atom bonded to the C2 atom of purine base in IMP and the nitrogen atom bonded to the C2 atom of purine base in GMP were clearly observed in the nuclear density map, structurally demonstrating that this crystal is the mixed crystal. (author)
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
2017-04-01
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
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.
CRYSTMET—The NRCC Metals Crystallographic Data File
Wood, Gordon H.; Rodgers, John R.; Gough, S. Roger; Villars, Pierre
1996-01-01
CRYSTMET is a computer-readable database of critically evaluated crystallographic data for metals (including alloys, intermetallics and minerals) accompanied by pertinent chemical, physical and bibliographic information. It currently contains about 60 000 entries and covers the literature exhaustively from 1913. Scientific editing of the abstracted entries, consisting of numerous automated and manual checks, is done to ensure consistency with related, previously published studies, to assign structure types where necessary and to help guarantee the accuracy of the data and related information. Analyses of the entries and their distribution across key journals as a function of time show interesting trends in the complexity of the compounds studied as well as in the elements they contain. Two applications of CRYSTMET are the identification of unknowns and the prediction of properties of materials. CRYSTMET is available either online or via license of a private copy from the Canadian Scientific Numeric Database Service (CAN/SND). The indexed online search and analysis system is easy and economical to use yet fast and powerful. Development of a new system is under way combining the capabilities of ORACLE with the flexibility of a modern interface based on the Netscape browsing tool. PMID:27805157
Brillouin-zone database on the Bilbao Crystallographic Server.
Aroyo, Mois I; Orobengoa, Danel; de la Flor, Gemma; Tasci, Emre S; Perez-Mato, J Manuel; Wondratschek, Hans
2014-03-01
The Brillouin-zone database of the Bilbao Crystallographic Server (http://www.cryst.ehu.es) offers k-vector tables and figures which form the background of a classification of the irreducible representations of all 230 space groups. The symmetry properties of the wavevectors are described by the so-called reciprocal-space groups and this classification scheme is compared with the classification of Cracknell et al. [Kronecker Product Tables, Vol. 1, General Introduction and Tables of Irreducible Representations of Space Groups (1979). New York: IFI/Plenum]. The compilation provides a solution to the problems of uniqueness and completeness of space-group representations by specifying the independent parameter ranges of general and special k vectors. Guides to the k-vector tables and figures explain the content and arrangement of the data. Recent improvements and modifications of the Brillouin-zone database, including new tables and figures for the trigonal, hexagonal and monoclinic space groups, are discussed in detail and illustrated by several examples.
Effect of pre-existing crystallographic preferred orientation on the rheology of Carrara marble
de Raadt, W.S.; Burlini, L.; Kunze, K.; Spiers, C.J.
2014-01-01
Abstract Localized deformation during high temperature plastic flow is frequently attributed to mechanical weakening caused by grain size reduction and, in some cases, by the development of a crystallographic preferred orientation (CPO). This study aims to investigate experimentally the contribution
Dependence of Crystallographic Orientation on Pitting Corrosion Behavior of Ni-Fe-Cr Alloy 028
Zhang, LiNa; Szpunar, Jerzy A.; Dong, JianXin; Ojo, Olanrewaju A.; Wang, Xu
2018-03-01
The influence of crystallographic orientation on the pitting corrosion behavior of Ni-Fe-Cr alloy 028 was studied using a combination of X-ray diffraction (XRD), electron backscatter diffraction (EBSD), potentiodynamic polarization technique, and atomic force microscopy (AFM). The results show that there is anisotropy of pitting corrosion that strongly depends on crystallographic orientation of the surface plane. The distribution of pit density in a standard stereographic triangle indicates that the crystallographic planes close to {100} are more prone to pitting corrosion compared to planes {110} and {111}. The surface energy calculation of (001) and (111) shows that the plane with a high atomic packing density has a low surface energy with concomitant strong resistance to pitting corrosion. A correlation function between crystallographic orientation and pitting corrosion susceptibility suggests a method that not only predicts the pitting resistance of known textured materials, but also could help to improve corrosion resistance by controlling material texture.
The effect of crystallographic orientation on the active corrosion of pure magnesium
International Nuclear Information System (INIS)
Liu Ming; Qiu Dong; Zhao Mingchun; Song, Guangling; Atrens, Andrej
2008-01-01
An improved method was used to investigate the influence of crystallographic orientation on the corrosion of pure magnesium in 0.1 N HCl. The corrosion depth and orientation of surface features were mapped against crystallographic orientation (obtained by electron backscatter diffraction) for many off-principal magnesium crystals. The grains near (0 0 0 1) orientation are the most corrosion resistant. Most grains exhibited a striated structure of long and narrow hillocks with a unique direction
Introduction to Schroedinger inverse scattering
International Nuclear Information System (INIS)
Roberts, T.M.
1991-01-01
Schroedinger inverse scattering uses scattering coefficients and bound state data to compute underlying potentials. Inverse scattering has been studied extensively for isolated potentials q(x), which tend to zero as vertical strokexvertical stroke→∞. Inverse scattering for isolated impurities in backgrounds p(x) that are periodic, are Heaviside steps, are constant for x>0 and periodic for x<0, or that tend to zero as x→∞ and tend to ∞ as x→-∞, have also been studied. This paper identifies literature for the five inverse problems just mentioned, and for four other inverse problems. Heaviside-step backgrounds are discussed at length. (orig.)
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,
Inverse Faraday Effect Revisited
Mendonça, J. T.; Ali, S.; Davies, J. R.
2010-11-01
The inverse Faraday effect is usually associated with circularly polarized laser beams. However, it was recently shown that it can also occur for linearly polarized radiation [1]. The quasi-static axial magnetic field by a laser beam propagating in plasma can be calculated by considering both the spin and the orbital angular momenta of the laser pulse. A net spin is present when the radiation is circularly polarized and a net orbital angular momentum is present if there is any deviation from perfect rotational symmetry. This orbital angular momentum has recently been discussed in the plasma context [2], and can give an additional contribution to the axial magnetic field, thus enhancing or reducing the inverse Faraday effect. As a result, this effect that is usually attributed to circular polarization can also be excited by linearly polarized radiation, if the incident laser propagates in a Laguerre-Gauss mode carrying a finite amount of orbital angular momentum.[4pt] [1] S. ALi, J.R. Davies and J.T. Mendonca, Phys. Rev. Lett., 105, 035001 (2010).[0pt] [2] J. T. Mendonca, B. Thidé, and H. Then, Phys. Rev. Lett. 102, 185005 (2009).
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
Inverse Free Electron Laser accelerator
International Nuclear Information System (INIS)
Fisher, A.; Gallardo, J.; van Steenbergen, A.; Sandweiss, J.
1992-09-01
The study of the INVERSE FREE ELECTRON LASER, as a potential mode of electron acceleration, is being pursued at Brookhaven National Laboratory. Recent studies have focussed on the development of a low energy, high gradient, multi stage linear accelerator. The elementary ingredients for the IFEL interaction are the 50 MeV Linac e - beam and the 10 11 Watt CO 2 laser beam of BNL's Accelerator Test Facility (ATF), Center for Accelerator Physics (CAP) and a wiggler. The latter element is designed as a fast excitation unit making use of alternating stacks of Vanadium Permendur (VaP) ferromagnetic laminations, periodically interspersed with conductive, nonmagnetic laminations, which act as eddy current induced field reflectors. Wiggler parameters and field distribution data will be presented for a prototype wiggler in a constant period and in a ∼ 1.5 %/cm tapered period configuration. The CO 2 laser beam will be transported through the IFEL interaction region by means of a low loss, dielectric coated, rectangular waveguide. Short waveguide test sections have been constructed and have been tested using a low power cw CO 2 laser. Preliminary results of guide attenuation and mode selectivity will be given, together with a discussion of the optical issues for the IFEL accelerator. The IFEL design is supported by the development and use of 1D and 3D simulation programs. The results of simulation computations, including also wiggler errors, for a single module accelerator and for a multi-module accelerator will be presented
Alignment of the diamond nitrogen vacancy center by strain engineering
Energy Technology Data Exchange (ETDEWEB)
Karin, Todd [Department of Physics, University of Washington, Seattle, Washington 98195 (United States); Dunham, Scott [Department of Electrical Engineering, University of Washington, Seattle, Washington 98195 (United States); Fu, Kai-Mei [Department of Physics, University of Washington, Seattle, Washington 98195 (United States); Department of Electrical Engineering, University of Washington, Seattle, Washington 98195 (United States)
2014-08-04
The nitrogen vacancy (NV) center in diamond is a sensitive probe of magnetic field and a promising qubit candidate for quantum information processing. The performance of many NV-based devices improves by aligning the NV(s) parallel to a single crystallographic direction. Using ab initio theoretical techniques, we show that NV orientation can be controlled by high-temperature annealing in the presence of strain under currently accessible experimental conditions. We find that (89 ± 7)% of NVs align along the [111] crystallographic direction under 2% compressive biaxial strain (perpendicular to [111]) and an annealing temperature of 970 °C.
Directory of Open Access Journals (Sweden)
Markus Spiliotis
Full Text Available Inverse fusion PCR cloning (IFPC is an easy, PCR based three-step cloning method that allows the seamless and directional insertion of PCR products into virtually all plasmids, this with a free choice of the insertion site. The PCR-derived inserts contain a vector-complementary 5'-end that allows a fusion with the vector by an overlap extension PCR, and the resulting amplified insert-vector fusions are then circularized by ligation prior transformation. A minimal amount of starting material is needed and experimental steps are reduced. Untreated circular plasmid, or alternatively bacteria containing the plasmid, can be used as templates for the insertion, and clean-up of the insert fragment is not urgently required. The whole cloning procedure can be performed within a minimal hands-on time and results in the generation of hundreds to ten-thousands of positive colonies, with a minimal background.
International Nuclear Information System (INIS)
Hicks, H.R.; Dory, R.A.; Holmes, J.A.
1983-01-01
We illustrate in some detail a 2D inverse-equilibrium solver that was constructed to analyze tokamak configurations and stellarators (the latter in the context of the average method). To ensure that the method is suitable not only to determine equilibria, but also to provide appropriately represented data for existing stability codes, it is important to be able to control the Jacobian, tilde J is identical to delta(R,Z)/delta(rho, theta). The form chosen is tilde J = J 0 (rho)R/sup l/rho where rho is a flux surface label, and l is an integer. The initial implementation is for a fixed conducting-wall boundary, but the technique can be extended to a free-boundary model
Transmuted Generalized Inverse Weibull Distribution
Merovci, Faton; Elbatal, Ibrahim; Ahmed, Alaa
2013-01-01
A generalization of the generalized inverse Weibull distribution so-called transmuted generalized inverse Weibull dis- tribution is proposed and studied. We will use the quadratic rank transmutation map (QRTM) in order to generate a flexible family of probability distributions taking generalized inverse Weibull distribution as the base value distribution by introducing a new parameter that would offer more distributional flexibility. Various structural properties including explicit expression...
Calculation of the inverse data space via sparse inversion
Saragiotis, Christos; Doulgeris, Panagiotis C.; Verschuur, Dirk Jacob Eric
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
Inverse feasibility problems of the inverse maximum flow problems
Indian Academy of Sciences (India)
199–209. c Indian Academy of Sciences. Inverse feasibility problems of the inverse maximum flow problems. ADRIAN DEACONU. ∗ and ELEONOR CIUREA. Department of Mathematics and Computer Science, Faculty of Mathematics and Informatics, Transilvania University of Brasov, Brasov, Iuliu Maniu st. 50,. Romania.
Inverse Funnel Effect of Excitons in Strained Black Phosphorus
Directory of Open Access Journals (Sweden)
Pablo San-Jose
2016-09-01
Full Text Available We study the effects of strain on the properties and dynamics of Wannier excitons in monolayer (phosphorene and few-layer black phosphorus (BP, a promising two-dimensional material for optoelectronic applications due to its high mobility, mechanical strength, and strain-tunable direct band gap. We compare the results to the case of molybdenum disulphide (MoS_{2} monolayers. We find that the so-called funnel effect, i.e., the possibility of controlling exciton motion by means of inhomogeneous strains, is much stronger in few-layer BP than in MoS_{2} monolayers and, crucially, is of opposite sign. Instead of excitons accumulating isotropically around regions of high tensile strain like in MoS_{2}, excitons in BP are pushed away from said regions. This inverse funnel effect is moreover highly anisotropic, with much larger funnel distances along the armchair crystallographic direction, leading to a directional focusing of exciton flow. A strong inverse funnel effect could enable simpler designs of funnel solar cells and offer new possibilities for the manipulation and harvesting of light.
Face inversion increases attractiveness.
Leder, Helmut; Goller, Juergen; Forster, Michael; Schlageter, Lena; Paul, Matthew A
2017-07-01
Assessing facial attractiveness is a ubiquitous, inherent, and hard-wired phenomenon in everyday interactions. As such, it has highly adapted to the default way that faces are typically processed: viewing faces in upright orientation. By inverting faces, we can disrupt this default mode, and study how facial attractiveness is assessed. Faces, rotated at 90 (tilting to either side) and 180°, were rated on attractiveness and distinctiveness scales. For both orientations, we found that faces were rated more attractive and less distinctive than upright faces. Importantly, these effects were more pronounced for faces rated low in upright orientation, and smaller for highly attractive faces. In other words, the less attractive a face was, the more it gained in attractiveness by inversion or rotation. Based on these findings, we argue that facial attractiveness assessments might not rely on the presence of attractive facial characteristics, but on the absence of distinctive, unattractive characteristics. These unattractive characteristics are potentially weighed against an individual, attractive prototype in assessing facial attractiveness. Copyright © 2017 The Authors. Published by Elsevier B.V. All rights reserved.
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
Zhang, Dongliang
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.
An interpretation of signature inversion
International Nuclear Information System (INIS)
Onishi, Naoki; Tajima, Naoki
1988-01-01
An interpretation in terms of the cranking model is presented to explain why signature inversion occurs for positive γ of the axially asymmetric deformation parameter and emerges into specific orbitals. By introducing a continuous variable, the eigenvalue equation can be reduced to a one dimensional Schroedinger equation by means of which one can easily understand the cause of signature inversion. (author)
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.
Crystallographic contribution to the formation of the columnar grain structure in cobalt films
International Nuclear Information System (INIS)
Hara, K.; Itoh, K.; Okamoto, K.; Hashimoto, T.
1996-01-01
In order to clarify the crystallographic contribution to the formation of the columnar grain structure, the geometric and crystallographic alignments of columnar grains in cobalt films were investigated on the basis of magnetic and optical measurements. The films were deposited by sputtering at an incidence angle of 45 on glass substrates heated at 332 K. The film thickness ranged from 20 to 850 nm. Above 50 nm the columnar grains align in the direction parallel to the incidence plane and form a two-degree crystallographic orientation. The packing density of columnar grains decreases with increasing thickness when the thickness exceeds 50 nm. From these results we conclude that the crystal habit appearing on column tops induces the two-degree orientation through geometric selection and aligns the selected columnar grains in the parallel direction. (orig.)
Algebraic K-theory of crystallographic groups the three-dimensional splitting case
Farley, Daniel Scott
2014-01-01
The Farrell-Jones isomorphism conjecture in algebraic K-theory offers a description of the algebraic K-theory of a group using a generalized homology theory. In cases where the conjecture is known to be a theorem, it gives a powerful method for computing the lower algebraic K-theory of a group. This book contains a computation of the lower algebraic K-theory of the split three-dimensional crystallographic groups, a geometrically important class of three-dimensional crystallographic group, representing a third of the total number. The book leads the reader through all aspects of the calculation. The first chapters describe the split crystallographic groups and their classifying spaces. Later chapters assemble the techniques that are needed to apply the isomorphism theorem. The result is a useful starting point for researchers who are interested in the computational side of the Farrell-Jones isomorphism conjecture, and a contribution to the growing literature in the field.
Three sets of crystallographic sub-planar structures in quartz formed by tectonic deformation
Derez, Tine; Pennock, Gill; Drury, Martyn; Sintubin, Manuel
2016-05-01
In quartz, multiple sets of fine planar deformation microstructures that have specific crystallographic orientations parallel to planes with low Miller-Bravais indices are commonly considered as shock-induced planar deformation features (PDFs) diagnostic of shock metamorphism. Using polarized light microscopy, we demonstrate that up to three sets of tectonically induced sub-planar fine extinction bands (FEBs), sub-parallel to the basal, γ, ω, and π crystallographic planes, are common in vein quartz in low-grade tectonometamorphic settings. We conclude that the observation of multiple (2-3) sets of fine scale, closely spaced, crystallographically controlled, sub-planar microstructures is not sufficient to unambiguously distinguish PDFs from tectonic FEBs.
Algebraic properties of generalized inverses
Cvetković‐Ilić, Dragana S
2017-01-01
This book addresses selected topics in the theory of generalized inverses. Following a discussion of the “reverse order law” problem and certain problems involving completions of operator matrices, it subsequently presents a specific approach to solving the problem of the reverse order law for {1} -generalized inverses. Particular emphasis is placed on the existence of Drazin invertible completions of an upper triangular operator matrix; on the invertibility and different types of generalized invertibility of a linear combination of operators on Hilbert spaces and Banach algebra elements; on the problem of finding representations of the Drazin inverse of a 2x2 block matrix; and on selected additive results and algebraic properties for the Drazin inverse. In addition to the clarity of its content, the book discusses the relevant open problems for each topic discussed. Comments on the latest references on generalized inverses are also included. Accordingly, the book will be useful for graduate students, Ph...
Li, Li; Hu, Chuanjiang; Shi, Bo; Wang, Yong
2016-05-10
A new host-guest system is formed between a benzene tricarboxamide linked zinc trisporphyrinate and a chiral monoalcohol (1-phenylethylalcohol). CD spectra show the chirality induction and inversion processes, which are controlled by the corresponding 1 : 1 and 1 : 2 coordination complexes. The binding constants calculated by UV-vis and CD spectral data are much larger than that for [Zn(TPP)] (TPP = tetraphenylporphyrin). The crystallographic structure of the host-guest complex reveals that multiple intramolecular hydrogen bonds and π-π interactions could contribute to its high binding affinity to 1-phenylethylalcohol. The DFT calculations suggest that the spatial orientations of porphyrin moieties change from the 1 : 1 complex to the 1 : 2 complex. The chirality induction and inversion processes are rationalized by the summation of pairwise interactions among multichromophores according to pairwise additivity.
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....... 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...... they form. Finally, possible nucleation mechanisms are briefly discussed....
Ting, Tan Yee; Idrus, Nor'ashiqin Mohd.; Masri, Rohaidah; Sarmin, Nor Haniza; Hassim, Hazzirah Izzati Mat
2014-06-01
Torsion free crystallographic groups, called Bieberbach groups, appear as fundamental groups of compact, connected, flat Riemannian manifolds and have many interesting properties. New properties of the group can be obtained by, not limited to, exploring the groups and by computing their homological functors such as nonabelian tensor squares, the central subgroup of nonabelian tensor squares, the kernel of the mapping of nonabelian tensor squares of a group to the group and many more. In this paper, the homological functor, J(G) of a centerless torsion free crystallographic group of dimension five with a nonabelian point group which is a dihedral point group is computed using commutator calculus.
Identification of some crystallographic features of martensite in steels by microdiffraction
International Nuclear Information System (INIS)
Sarikaya, M.; Rao, B.V.N.; Thomas, G.
1980-03-01
Considerable attention should be paid to the interpretation of electron diffraction, such as the understanding of the extra reflections and other effects in an SAD pattern obtained from lath martensite by making allowances for spatial resolution limitations in the SAD patterns. These difficulties can be overcome by utilizing the convergent beam electron diffraction (CBED) method which permits the use of different probe sizes to obtain crystallographic information from very small regions. Some crystallographic features of lath martensite in low and medium C steels have been identified and some others verified by using CBED
International Nuclear Information System (INIS)
Coppola, R.; Rodriguez-Carvajal, J.; Wang, M.; Zhang, G.; Zhou, Z.
2014-01-01
High resolution neutron diffraction measurements have been carried out to characterize the crystallographic phases present in different Oxide Dispersion Strengthened (ODS) steels of interest for fusion technology. The different lattice structures, Im3m for the ferritic ODS and Fm3m for the austenitic ODS, are resolved showing line anisotropy effects possibly correlated with differences in dislocation densities and texture. Many contributions from minority phases are detected well above the background noise; none of the expected crystallographic phases, such as M 23 C 6 and including Y 2 O 3 , fits them, but the TiN phase is identified in accordance with results of other microstructural techniques
Correlation between Crystallographic and Magnetic Domains at Co/NiO(001) Interfaces
Energy Technology Data Exchange (ETDEWEB)
Ohldag, H.; van der Laan, G.; Arenholz, E.
2008-12-18
Using soft x-ray spectromicroscopy we show that NiO(001) exhibits a crystallographic and magnetic domain structure near the surface identical to that of the bulk. Upon Co deposition a perpendicular coupling between the Ni and Co moments is observed that persists even after formation of uncompensated Ni spins at the interface through annealing. The chemical composition at the interface alters its crystallographic structure and leads to a reorientation of the Ni moments from the <112> to the <110> direction. We show that this reorientation is driven by changes in the magnetocrystalline anisotropy rather than exchange coupling mediated by residual uncompensated spins.
International Nuclear Information System (INIS)
Timokhov, D. F.; Timokhov, F. P.
2009-01-01
Possible ways for increasing the photoluminescence quantum yield of porous silicon layers have been investigated. The effect of the anodization parameters on the photoluminescence properties for porous silicon layers formed on silicon substrates with different crystallographic orientations was studied. The average diameters for silicon nanoclusters are calculated from the photoluminescence spectra of porous silicon. The influence of the substrate crystallographic orientation on the photoluminescence quantum yield of porous silicon is revealed. A model explaining the effect of the substrate orientation on the photoluminescence properties for the porous silicon layers formed by anode electrochemical etching is proposed.
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...... 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...
International Nuclear Information System (INIS)
Kimura, W.D.
1993-01-01
The final report describes work performed to investigate inverse Cherenkov acceleration (ICA) as a promising method for laser particle acceleration. In particular, an improved configuration of ICA is being tested in a experiment presently underway on the Accelerator Test Facility (ATF). In the experiment, the high peak power (∼ 10 GW) linearly polarized ATF CO 2 laser beam is converted to a radially polarized beam. This is beam is focused with an axicon at the Cherenkov angle onto the ATF 50-MeV e-beam inside a hydrogen gas cell, where the gas acts as the phase matching medium of the interaction. An energy gain of ∼12 MeV is predicted assuming a delivered laser peak power of 5 GW. The experiment is divided into two phases. The Phase I experiments, which were completed in the spring of 1992, were conducted before the ATF e-beam was available and involved several successful tests of the optical systems. Phase II experiments are with the e-beam and laser beam, and are still in progress. The ATF demonstrated delivery of the e-beam to the experiment in Dec. 1992. A preliminary ''debugging'' run with the e-beam and laser beam occurred in May 1993. This revealed the need for some experimental modifications, which have been implemented. The second run is tentatively scheduled for October or November 1993. In parallel to the experimental efforts has been ongoing theoretical work to support the experiment and investigate improvement and/or offshoots. One exciting offshoot has been theoretical work showing that free-space laser acceleration of electrons is possible using a radially-polarized, axicon-focused laser beam, but without any phase-matching gas. The Monte Carlo code used to model the ICA process has been upgraded and expanded to handle different types of laser beam input profiles
A Generalization of the Spherical Inversion
Ramírez, José L.; Rubiano, Gustavo N.
2017-01-01
In the present article, we introduce a generalization of the spherical inversion. In particular, we define an inversion with respect to an ellipsoid, and prove several properties of this new transformation. The inversion in an ellipsoid is the generalization of the elliptic inversion to the three-dimensional space. We also study the inverse images…
Magnetic-field inversion in vortices in multilayers
International Nuclear Information System (INIS)
Theodorakis, S.; Leontidis, E.
1997-01-01
We present a description of very dense vortex lattices in highly anisotropic multilayers, for high fields parallel to the layers. We show that a magnetic-field inversion can occur away from the center of a vortex, provided the layers are sufficiently far apart. copyright 1997 The American Physical Society
Navruz, N.
2001-02-01
The aim of the present study is to discuss the infinitesimal deformation (ID) approach’s application and practical applicability. Therefore, ID theory was reformulated and applied to the face centered cubic (fcc) to body centered tetragonal (bct) martensitic transformation for the case of the (110) [bar 110] slip system as the lattice invariant shear (LIS). The analytical solutions for the habit plane orientation, the magnitude of the lattice invariant shear, the orientation relation between parent and product phases, etc. were derived for fcc to bct martensitic transformation in an Fe-7 pct Al-2 pct C alloy. In order to compare with phenomenological theory’s results, crystallographic parameters were also calculated by using Wechsler, Lieberman, and Read (W-L-R) phenomenological theory. Agreement between the two results obtained from ID approach and W-L-R theory was found to be excellent.
Crystallographic Investigation of Ag (4 mol%) Doped ZnO (SZO) Thin Films by XRD
International Nuclear Information System (INIS)
Lwin Lwin Nwe; Sandar Dwe; Khant Khant Lin; Khin Thuzar; Than Than Win; Ko Ko Kyaw Soe
2008-03-01
Silver doped ZnO(SZO) thin films are prepared by sol-based method. The silver dopant concentration is 4 mol % in this case. XRD analysis carried out to determine, crystallographic properties such as lattice parameters and crystallite size of SZO thin films.
International Nuclear Information System (INIS)
Suram, Santosh K.; Rajan, Krishna
2013-01-01
The purpose of this work is to develop a methodology to estimate the APT reconstruction parameters when limited crystallographic information is available. Reliable spatial scaling of APT data currently requires identification of multiple crystallographic poles from the field desorption image for estimating the reconstruction parameters. This requirement limits the capacity of accurately reconstructing APT data for certain complex systems, such as highly alloyed systems and nanostructured materials wherein more than one pole is usually not observed within one grain. To overcome this limitation, we develop a quantitative methodology for calibrating the reconstruction parameters in an APT dataset by ensuring accurate inter-planar spacing and optimizing the curvature correction for the atomic planes corresponding to a single crystallographic orientation. We validate our approach on an aluminum dataset and further illustrate its capabilities by computing geometric reconstruction parameters for W and Al–Mg–Sc datasets. - Highlights: ► Quantitative approach is developed to accurately reconstruct APT data. ► Curvature of atomic planes in APT data is used to calibrate the reconstruction. ► APT reconstruction parameters are determined from a single crystallographic axis. ► Quantitative approach is demonstrated on W, Al and Al–Mg–Sc systems. ► Accurate APT reconstruction of complex materials is now possible
Experimental studies on the crystallographic and plastic anisotropies of zircaloy-4 tubes
International Nuclear Information System (INIS)
Costa Viana, C.S. da
1982-01-01
The crystallographic and plastic anisotropies of a zircaloy-4 tubing using direct pole figures and experimental yield loci are analyzed. Tensile and plane-strain compression tests were used to assess the mecahnical behaviour. The results are discussed with respect to the dimensional stability and mechanical behaviour expected for the tube in its use in the core of pressurized water cooled reactors. (Author) [pt
Chatzaras, V.; Kruckenberg, Seth C.; Cohen, Shaina M.; Medaris Jr., L. Gordon; Withers, Anthony C.; Bagley, Brian
The effect of finite strain geometry on crystallographic preferred orientation (CPO) is poorly constrained in the upper mantle. Specifically, the relationship between shape preferred orientation (SPO) and CPO in the mantle rocks remains unclear. We analyzed a suite of 40 spinel peridotite xenoliths
Discovery of novel inhibitors for DHODH via virtual screening and X-ray crystallographic structures
Energy Technology Data Exchange (ETDEWEB)
McLean, Larry R.; Zhang, Ying; Degnen, William; Peppard, Jane; Cabel, Dasha; Zou, Chao; Tsay, Joseph T.; Subramaniam, Arun; Vaz, Roy J.; Li, Yi (Sanofi)
2010-10-28
Amino-benzoic acid derivatives 1-4 were found to be inhibitors for DHODH by virtual screening, biochemical, and X-ray crystallographic studies. X-ray structures showed that 1 and 2 bind to DHODH as predicted by virtual screening, but 3 and 4 were found to be structurally different from the corresponding compounds initially identified by virtual screening.
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...... 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......Inverse problems arise in many scientific disciplines and pertain to situations where inference is to be made about a particular phenomenon from indirect measurements. A typical example, arising in diffusion tomography, is the inverse boundary value problem for non-invasive reconstruction...
Size Estimates in Inverse Problems
Di Cristo, Michele
2014-01-01
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
Wave-equation dispersion inversion
Li, Jing; Feng, Zongcai; Schuster, Gerard T.
2016-01-01
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
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.
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...
Inversion Therapy: Can It Relieve Back Pain?
Inversion therapy: Can it relieve 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 ...
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
Computation of inverse magnetic cascades
International Nuclear Information System (INIS)
Montgomery, D.
1981-10-01
Inverse cascades of magnetic quantities for turbulent incompressible magnetohydrodynamics are reviewed, for two and three dimensions. The theory is extended to the Strauss equations, a description intermediate between two and three dimensions appropriate to tokamak magnetofluids. Consideration of the absolute equilibrium Gibbs ensemble for the system leads to a prediction of an inverse cascade of magnetic helicity, which may manifest itself as a major disruption. An agenda for computational investigation of this conjecture is proposed
EDITORIAL: Inverse Problems in Engineering
West, Robert M.; Lesnic, Daniel
2007-01-01
Presented here are 11 noteworthy papers selected from the Fifth International Conference on Inverse Problems in Engineering: Theory and Practice held in Cambridge, UK during 11-15 July 2005. The papers have been peer-reviewed to the usual high standards of this journal and the contributions of reviewers are much appreciated. The conference featured a good balance of the fundamental mathematical concepts of inverse problems with a diverse range of important and interesting applications, which are represented here by the selected papers. Aspects of finite-element modelling and the performance of inverse algorithms are investigated by Autrique et al and Leduc et al. Statistical aspects are considered by Emery et al and Watzenig et al with regard to Bayesian parameter estimation and inversion using particle filters. Electrostatic applications are demonstrated by van Berkel and Lionheart and also Nakatani et al. Contributions to the applications of electrical techniques and specifically electrical tomographies are provided by Wakatsuki and Kagawa, Kim et al and Kortschak et al. Aspects of inversion in optical tomography are investigated by Wright et al and Douiri et al. The authors are representative of the worldwide interest in inverse problems relating to engineering applications and their efforts in producing these excellent papers will be appreciated by many readers of this journal.
Superconductivity without inversion symmetry in CePt3Si
International Nuclear Information System (INIS)
Frigeri, P.A.; Agterberg, D.F.; Koga, A.; Sigrist, M.
2005-01-01
Based on symmetry arguments by Anderson, the following conditions are necessary for the formation of Cooper pairs: spin-singlet pairing relies on time-reversal symmetry, while spin-triplet pairing requires parity in addition. The rather general formulation of this rule has led to the common belief that the lack of an inversion center in a material would prevent spin-triplet pairing indiscriminately. In this presentation, we discuss symmetry aspects of superconductivity in a class of systems without inversion symmetry which is connected with spin-orbit coupling. We can show that, not only spin singlet pairing, but also certain spin triplet states remain unaffected by the loss of inversion symmetry. Moreover, the absence of an inversion center reduces the effect of paramagnetic limiting for spin-singlet pairing states in an external magnetic field. Based on this symmetry analysis, we examine the recently discovered heavy Fermion superconductor CePt 3 Si, where a missing inversion plane leads to the well-known Rashba-type of spin-orbit coupling. In particular, the problem of the pairing symmetry will be addressed as well as several properties of the superconducting phase which appears close to a quantum phase transition between a paramagnetic and antiferromagnetic phase. The same kind of analysis will also be done for another example UIr
Automatic system for crystallographic data collection and analysis
International Nuclear Information System (INIS)
Minor, W.; Cymborowski, M.; Otwinowski, Z.
2002-01-01
During the last 10 years the rate of the new protein structures determined by X-ray crystallography has risen about tenfold. The use of high flux sources was instrumental in this growth. There are numerous advantages of using synchrotron radiation for protein crystallography: rapid data collection, use of microcrystals and the ability to conduct measurements at wide range of wavelengths. The rate-limiting step is often the ability to analyze and back up a fast stream of data produced by a multi-module CCD detector. A goal of the newly developed HKL-2000 package is to integrate all computational activities that have to be performed during the data collection experiment. The graphical Command Center of HKL-2000 organizes and forwards the data collection parameters to the display, indexing, strategy, simulation, refinement integration, scaling, and merging tasks. Data acquisition can become a part of data processing (or vice versa), which includes indexing, integration, scaling, and even phasing. The increase in inert band with will provide an opportunity to remotely interact with the experimental setup and perform the synchrotron experiment from the home laboratory. (author)
Silva, J. M.; Baêta Júnior, E. S.; Moraes, N. R. D. C.; Botelho, R. A.; Felix, R. A. C.; Brandao, L.
2017-01-01
The purpose of this work was to study the influence of different kinds of rolling on the magnetic properties of NOG steel, an electric steel widely used in electrical motors. These properties are highly correlated with the crystallographic texture of the material, which can be changed by rolling. Three kinds of rolling were examined: conventional rolling, cross-rolling and asymmetrical rolling. The crystallographic texture was determined by X-ray diffraction and the magnetic properties were calculated from a theoretical model that related the magnetic induction to crystallographic texture through the anisotropy energy. The results show that cross-rolling yields higher values of magnetic induction than the other processes.
Inverse source problems in elastodynamics
Bao, Gang; Hu, Guanghui; Kian, Yavar; Yin, Tao
2018-04-01
We are concerned with time-dependent inverse source problems in elastodynamics. The source term is supposed to be the product of a spatial function and a temporal function with compact support. We present frequency-domain and time-domain approaches to show uniqueness in determining the spatial function from wave fields on a large sphere over a finite time interval. The stability estimate of the temporal function from the data of one receiver and the uniqueness result using partial boundary data are proved. Our arguments rely heavily on the use of the Fourier transform, which motivates inversion schemes that can be easily implemented. A Landweber iterative algorithm for recovering the spatial function and a non-iterative inversion scheme based on the uniqueness proof for recovering the temporal function are proposed. Numerical examples are demonstrated in both two and three dimensions.
Inversion of the star transform
International Nuclear Information System (INIS)
Zhao, Fan; Schotland, John C; Markel, Vadim A
2014-01-01
We define the star transform as a generalization of the broken ray transform introduced by us in previous work. The advantages of using the star transform include the possibility to reconstruct the absorption and the scattering coefficients of the medium separately and simultaneously (from the same data) and the possibility to utilize scattered radiation which, in the case of conventional x-ray tomography, is discarded. In this paper, we derive the star transform from physical principles, discuss its mathematical properties and analyze numerical stability of inversion. In particular, it is shown that stable inversion of the star transform can be obtained only for configurations involving odd number of rays. Several computationally-efficient inversion algorithms are derived and tested numerically. (paper)
Inverse comptonization vs. thermal synchrotron
International Nuclear Information System (INIS)
Fenimore, E.E.; Klebesadel, R.W.; Laros, J.G.
1983-01-01
There are currently two radiation mechanisms being considered for gamma-ray bursts: thermal synchrotron and inverse comptonization. They are mutually exclusive since thermal synchrotron requires a magnetic field of approx. 10 12 Gauss whereas inverse comptonization cannot produce a monotonic spectrum if the field is larger than 10 11 and is too inefficient relative to thermal synchrotron unless the field is less than 10 9 Gauss. Neither mechanism can explain completely the observed characteristics of gamma-ray bursts. However, we conclude that thermal synchrotron is more consistent with the observations if the sources are approx. 40 kpc away whereas inverse comptonization is more consistent if they are approx. 300 pc away. Unfortunately, the source distance is still not known and, thus, the radiation mechanism is still uncertain
Inverse photoemission of uranium oxides
International Nuclear Information System (INIS)
Roussel, P.; Morrall, P.; Tull, S.J.
2009-01-01
Understanding the itinerant-localised bonding role of the 5f electrons in the light actinides will afford an insight into their unusual physical and chemical properties. In recent years, the combination of core and valance band electron spectroscopies with theoretic modelling have already made significant progress in this area. However, information of the unoccupied density of states is still scarce. When compared to the forward photoemission techniques, measurements of the unoccupied states suffer from significantly less sensitivity and lower resolution. In this paper, we report on our experimental apparatus, which is designed to measure the inverse photoemission spectra of the light actinides. Inverse photoemission spectra of UO 2 and UO 2.2 along with the corresponding core and valance electron spectra are presented in this paper. UO 2 has been reported previously, although through its inclusion here it allows us to compare and contrast results from our experimental apparatus to the previous Bremsstrahlung Isochromat Spectroscopy and Inverse Photoemission Spectroscopy investigations
Optimization for nonlinear inverse problem
International Nuclear Information System (INIS)
Boyadzhiev, G.; Brandmayr, E.; Pinat, T.; Panza, G.F.
2007-06-01
The nonlinear inversion of geophysical data in general does not yield a unique solution, but a single model, representing the investigated field, is preferred for an easy geological interpretation of the observations. The analyzed region is constituted by a number of sub-regions where the multi-valued nonlinear inversion is applied, which leads to a multi-valued solution. Therefore, combining the values of the solution in each sub-region, many acceptable models are obtained for the entire region and this complicates the geological interpretation of geophysical investigations. In this paper are presented new methodologies, capable to select one model, among all acceptable ones, that satisfies different criteria of smoothness in the explored space of solutions. In this work we focus on the non-linear inversion of surface waves dispersion curves, which gives structural models of shear-wave velocity versus depth, but the basic concepts have a general validity. (author)
Some Phenomena on Negative Inversion Constructions
Sung, Tae-Soo
2013-01-01
We examine the characteristics of NDI (negative degree inversion) and its relation with other inversion phenomena such as SVI (subject-verb inversion) and SAI (subject-auxiliary inversion). The negative element in the NDI construction may be" not," a negative adverbial, or a negative verb. In this respect, NDI has similar licensing…
The Inverse of Banded Matrices
2013-01-01
indexed entries all zeros. In this paper, generalizing a method of Mallik (1999) [5], we give the LU factorization and the inverse of the matrix Br,n (if it...r ≤ i ≤ r, 1 ≤ j ≤ r, with the remaining un-indexed entries all zeros. In this paper generalizing a method of Mallik (1999) [5...matrices and applications to piecewise cubic approximation, J. Comput. Appl. Math. 8 (4) (1982) 285–288. [5] R.K. Mallik , The inverse of a lower
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.
-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.
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.
Inverse transport theory and applications
International Nuclear Information System (INIS)
Bal, Guillaume
2009-01-01
Inverse transport consists of reconstructing the optical properties of a domain from measurements performed at the domain's boundary. This review concerns several types of measurements: time-dependent, time-independent, angularly resolved and angularly averaged measurements. We review recent results on the reconstruction of the optical parameters from such measurements and the stability of such reconstructions. Inverse transport finds applications e.g. in medical imaging (optical tomography, optical molecular imaging) and in geophysical imaging (remote sensing in the Earth's atmosphere). (topical review)
Inverse Interval Matrix: A Survey
Czech Academy of Sciences Publication Activity Database
Rohn, Jiří; Farhadsefat, R.
2011-01-01
Roč. 22, - (2011), s. 704-719 E-ISSN 1081-3810 R&D Projects: GA ČR GA201/09/1957; GA ČR GC201/08/J020 Institutional research plan: CEZ:AV0Z10300504 Keywords : interval matrix * inverse interval matrix * NP-hardness * enclosure * unit midpoint * inverse sign stability * nonnegative invertibility * absolute value equation * algorithm Subject RIV: BA - General Mathematics Impact factor: 0.808, year: 2010 http://www.math.technion.ac.il/iic/ ela / ela -articles/articles/vol22_pp704-719.pdf
Fourier rebinning algorithm for inverse geometry CT.
Mazin, Samuel R; Pele, Norbert J
2008-11-01
Inverse geometry computed tomography (IGCT) is a new type of volumetric CT geometry that employs a large array of x-ray sources opposite a smaller detector array. Volumetric coverage and high isotropic resolution produce very large data sets and therefore require a computationally efficient three-dimensional reconstruction algorithm. The purpose of this work was to adapt and evaluate a fast algorithm based on Defrise's Fourier rebinning (FORE), originally developed for positron emission tomography. The results were compared with the average of FDK reconstructions from each source row. The FORE algorithm is an order of magnitude faster than the FDK-type method for the case of 11 source rows. In the center of the field-of-view both algorithms exhibited the same resolution and noise performance. FORE exhibited some resolution loss (and less noise) in the periphery of the field-of-view. FORE appears to be a fast and reasonably accurate reconstruction method for IGCT.
Inverse free-electron laser accelerator development
International Nuclear Information System (INIS)
Fisher, A.; Gallardo, J.; Steenbergen, A. van; Sandweiss, J.; Fang, J.M.
1994-06-01
The study of the Inverse Free-Electron Laser, as a potential mode of electron acceleration, has been pursued at Brookhaven National Laboratory for a number of years. More recent studies focused on the development of a low energy (few GeV), high gradient, multistage linear accelerator. The authors are presently designing a short accelerator module which will make use of the 50 MeV linac beam and high power (2 x 10 11 W) CO 2 laser beam of the Accelerator Test Facility (ATF) at the Center for Accelerator Physics (CAP), Brookhaven National Laboratory. These elements will be used in conjunction with a fast excitation (300 μsec pulse duration) variable period wiggler, to carry out an accelerator demonstration stage experiment
Energy Technology Data Exchange (ETDEWEB)
Caleyo, F; Hallen, J M; Herrera, O; Venegas, V [ESIQIE, Instituto Politecnico Nacional, Mexico, (Mexico); Baudin, T [Universite de Paris Sud, Orsay, (France)
2010-07-01
The resistance to HIC of sour service pipeline steels has been improved through several strategies but none have proven to be totally efficient in the preservation of HIC in difficult operating conditions. The crystallographic texture plays a significant role in determining the behavior of HIC in pipeline steels. The present study tried to prove that crystallographic texture control, through warm rolling schedules, helps improve pipeline steel resistance to HIC. Several samples of an API 5L X52 grade pipeline steel were produced using different thermomechanical processes (austenization, controlled rolling and recrystallization). These samples were subjected to cathodic charging. Scanning electron microscopy and automated FEG/EBSD were used to perform metallographic inspections and to collect microstructure data. The results showed that the strong y fiber texture significantly reduces or even prevents the HIC damage. It is possible to improve the HIC resistance of pipeline steels using crystallography texture control and grain boundary engineering.
Arias-González, Felipe; del Val, Jesús; Comesaña, Rafael; Penide, Joaquín; Lusquiños, Fernando; Quintero, Félix; Riveiro, Antonio; Boutinguiza, Mohamed; Gil, Francisco Javier; Pou, Juan
2018-01-01
In this paper, the microstructure and crystallographic texture of pure Ti thin walls generated by Additive Manufacturing based on Laser Cladding (AMLC) are analyzed in depth. From the results obtained, it is possible to better understand the AMLC process of pure titanium. The microstructure observed in the samples consists of large elongated columnar prior β grains which have grown epitaxially from the substrate to the top, in parallel to the building direction. Within the prior β grains, α-Ti lamellae and lamellar colonies are the result of cooling from above the β-transus temperature. This transformation follows the Burgers relationship and the result is a basket-weave microstructure with a strong crystallographic texture. Finally, a thermal treatment is proposed to transform the microstructure of the as-deposited samples into an equiaxed microstructure of α-Ti grains.
Auxeticity of Yukawa Systems with Nanolayers in the (111 Crystallographic Plane
Directory of Open Access Journals (Sweden)
Paweł M. Pigłowski
2017-11-01
Full Text Available Elastic properties of model crystalline systems, in which the particles interact via the hard potential (infinite when any particles overlap and zero otherwise and the hard-core repulsive Yukawa interaction, were determined by Monte Carlo simulations. The influence of structural modifications, in the form of periodic nanolayers being perpendicular to the crystallographic axis [111], on auxetic properties of the crystal was investigated. It has been shown that the hard sphere nanolayers introduced into Yukawa crystals allow one to control the elastic properties of the system. It has been also found that the introduction of the Yukawa monolayers to the hard sphere crystal induces auxeticity in the [ 11 1 ¯ ] [ 112 ] -direction, while maintaining the negative Poisson’s ratio in the [ 110 ] [ 1 1 ¯ 0 ] -direction, thus expanding the partial auxeticity of the system to an additional important crystallographic direction.
International Nuclear Information System (INIS)
Beladi, Hossein; Rohrer, Gregory S.; Rollett, Anthony D.; Tari, Vahid; Hodgson, Peter D.
2014-01-01
Electron backscatter diffraction analysis was employed to compute the closest orientation relationship and the distribution of intervariant boundary character in a lath martensitic microstructure. The misorientations were close to the Kurdjumov–Sachs orientation relationship. The intervariant crystallographic plane distribution exhibited a relatively high anisotropy with a tendency for the lath interfaces to terminate on (1 1 0) planes. This results from the crystallographic constraints associated with the shear transformation rather than a low energy interface configuration. The lath martensite habit plane was determined to be mostly (1 1 0) or near (1 1 0). The relative populations of boundaries with [1 1 1] and [1 1 0] misorientations were greater than other high index misorientations, mostly characterized as (1 1 0) symmetric tilt and (1 1 0) twist boundary types, respectively. Analysis with homology metrics of the connectivity in the lath martensitic microstructure revealed the connectivity dominated by population of misorientation angle and boundary plane type
International Nuclear Information System (INIS)
Ngoc Tam, Nguyen; Nakamura, Yasunori; Terao, Toshihiro; Kuramae, Hiroyuki; Nakamachi, Eiji; Sakamoto, Hidetoshi; Morimoto, Hideo
2007-01-01
Recently, the asymmetric rolling (ASR) has been applied to the material processing of aluminum alloy sheet to control micro-crystal structure and texture in order to improve the mechanical properties. Previously, several studies aimed at high formability sheet generation have been carried out experimentally, but finite element simulations to predict the deformation induced texture evolution of the asymmetrically rolled sheet metals have not been investigated rigorously. In this study, crystallographic homogenized finite element (FE) codes are developed and applied to analyze the asymmetrical rolling processes. The textures of sheet metals were measured by electron back scattering diffraction (EBSD), and compared with FE simulations. The results from the dynamic explicit type Crystallographic homogenization FEM code shows that this type of simulation is a comprehensive tool to predict the plastic induced texture evolution
International Nuclear Information System (INIS)
Zhang, Yanfei; Cherney, Maia M.; Solomonson, Matthew; Liu, Jianshe; James, Michael N. G.; Weiner, Joel H.
2009-01-01
The sulfide:quinone oxidoreductase from A. ferrooxidans ATCC 23270 was overexpressed in E. coli and purified. Crystallization and preliminarily X-ray crystallographic analysis were performed for the recombinant enzyme. The gene product of open reading frame AFE-1293 from Acidithiobacillus ferrooxidans ATCC 23270 is annotated as encoding a sulfide:quinone oxidoreductase, an enzyme that catalyses electron transfer from sulfide to quinone. Following overexpression in Escherichia coli, the enzyme was purified and crystallized using the hanging-drop vapour-diffusion method. The native crystals belonged to the tetragonal space group P4 2 2 1 2, with unit-cell parameters a = b = 131.7, c = 208.8 Å, and diffracted to 2.3 Å resolution. Preliminary crystallographic analysis indicated the presence of a dimer in the asymmetric unit, with an extreme value of the Matthews coefficient (V M ) of 4.53 Å 3 Da −1 and a solvent content of 72.9%
Comparison of the free volume sizes and shapes determined from crystallographic and PALS data
Directory of Open Access Journals (Sweden)
Tydda Maciej
2015-12-01
Full Text Available Two different classes of molecular crystals were investigated. The first group was benzenediols, which are characterized by the same chemical composition but a different organization of their crystallographic structures; all of the compounds from this group have only one kind of free volumes. The second class was represented by olanzapine, which has more complex chemical composition and two kinds of free volumes in the structure. The o-Ps lifetime values determined from positron annihilation lifetime spectroscopy (PALS measurements agree quite well with those calculated for sizes found from crystallographic data for benzenediols (agreement within 10% of the lifetime values. For olanzapine, a good agreement is observed in the case of cuboidal free volumes, while for the other kind of void, the agreement is less satisfactory. Positronium diffusion coefficient determined from o-Ps redistribution in olanzapine agrees with these found for polymers.
Surface crystallographic structures of cellulose nanofiber films and overlayers of pentacene
Nakayama, Yasuo; Mori, Toshiaki; Tsuruta, Ryohei; Yamanaka, Soichiro; Yoshida, Koki; Imai, Kento; Koganezawa, Tomoyuki; Hosokai, Takuya
2018-03-01
Cellulose nanofibers or nanocellulose is a promising recently developed biomass and biodegradable material used for various applications. In order to utilize this material as a substrate in organic electronic devices, thorough understanding of the crystallographic structures of the surfaces of the nanocellulose composites and of their interfaces with organic semiconductor molecules is essential. In this work, surface crystallographic structures of nanocellulose films (NCFs) and overlayers of pentacene were investigated by two-dimensional grazing-incidence X-ray diffraction. The NCFs are found to crystallize on solid surfaces with the crystal lattice preserving the same structure of the known bulk phase, whereas distortion of interchain packing toward the surface normal direction is suggested. The pentacene overlayers on the NCFs are found to form the thin-film phase with an in-plane mean crystallite size of over 10 nm.
A preliminary neutron crystallographic study of proteinase K at pD 6.5
Energy Technology Data Exchange (ETDEWEB)
Gardberg, Anna S [ORNL; Blakeley, Matthew P. [Institut Laue-Langevin (ILL); Myles, Dean A A [ORNL
2009-01-01
AbstractA preliminary neutron crystallographic study of the proteolytic enzyme proteinase K is presented. Large hydrogenated crystals were prepared in deuterated crystallization buffer using the vapour-diffusion method. Data were collected to a resolution of 2.3 on the LADI-III diffractometer at the Institut Laue Langevin (ILL) in 2.5 days. 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, particularly at the active site. This information will contribute to further understanding of the molecular mechanisms underlying proteinase K's catalytic activity and to an enriched understanding of the subtilisin clan of serine proteases.
Shape effect related to crystallographic orientation of deformation behavior in copper crystals
International Nuclear Information System (INIS)
Kim, K.H.; Chang, C.H.; Koo, Y.M.; MacDowell, A.A.
1999-01-01
The deformation behavior of pure copper single crystals has been investigated by scanning electron microscopy and synchrotron radiation using the in situ reflection Laue method. Two types of samples with the same orientation of tensile axes, but with different crystallographic orientations in the directions of the width and thickness of the samples, have been studied. They showed different characteristics of deformation behavior, such as the activated slip systems, the movement of the tensile axis, and the mode of fracture
Fenn, Timothy D.; Schnieders, Michael J.; Mustyakimov, Marat; Wu, Chuanjie; Langan, Paul; Pande, Vijay S.; Brunger, Axel T.
2011-01-01
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 prot...
Determination of lower bound crystallographic yield loci of zircaloy-4 tubes
International Nuclear Information System (INIS)
Costa Viana, C.S. da
1980-01-01
The use of zircaloy-4 tubing in fuel elements of water cooled reactors is discussed with respect to its mechanisms of deformation and also its resulting anisotropic plastic behaviour. A method for obtaining lower bound crystallographic yield loci of α-Zr is presented and applied to individual crystal orientations and to a real texture described by the main components observed on a direct pole figure. (Author) [pt
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.
International Nuclear Information System (INIS)
Nicolas, G.; Voltz, M.
2001-01-01
Quite often the W-Ni-Fe-Co heavy alloys are subjected to a thermomechanical processing of swaging and aging in order to obtain the highest possible level of resistance. Within the framework of this plastic deformation on cylindrical parts, the swaging leads to the distribution of morphological and crystallographic texture as well as specific internal stresses. The resulting mechanical characteristics are correlated to structural and sub-structural variations. (author)
Superconductivity in Pb inverse opal
International Nuclear Information System (INIS)
Aliev, Ali E.; Lee, Sergey B.; Zakhidov, Anvar A.; Baughman, Ray H.
2007-01-01
Type-II superconducting behavior was observed in highly periodic three-dimensional lead inverse opal prepared by infiltration of melted Pb in blue (D = 160 nm), green (D = 220 nm) and red (D = 300 nm) opals and followed by the extraction of the SiO 2 spheres by chemical etching. The onset of a broad phase transition (ΔT = 0.3 K) was shifted from T c = 7.196 K for bulk Pb to T c = 7.325 K. The upper critical field H c2 (3150 Oe) measured from high-field hysteresis loops exceeds the critical field for bulk lead (803 Oe) fourfold. Two well resolved peaks observed in the hysteresis loops were ascribed to flux penetration into the cylindrical void space that can be found in inverse opal structure and into the periodic structure of Pb nanoparticles. The red inverse opal shows pronounced oscillations of magnetic moment in the mixed state at low temperatures, T 0.9T c has been observed for all of the samples studied. The magnetic field periodicity of resistivity modulation is in good agreement with the lattice parameter of the inverse opal structure. We attribute the failure to observe pronounced modulation in magneto-resistive measurement to difficulties in the precision orientation of the sample along the magnetic field
Inverse problem of solar oscillations
International Nuclear Information System (INIS)
Sekii, T.; Shibahashi, H.
1987-01-01
The authors present some preliminary results of numerical simulation to infer the sound velocity distribution in the solar interior from the oscillation data of the Sun as the inverse problem. They analyze the acoustic potential itself by taking account of some factors other than the sound velocity, and infer the sound velocity distribution in the deep interior of the Sun
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.
Origin of intragranular crystallographic misorientations in hot-dip Al-Zn-Si coatings
International Nuclear Information System (INIS)
Niederberger, Ch.; Michler, J.; Jacot, A.
2008-01-01
The origin of intragranular variations of the crystallographic orientation in hot-dip Al-Zn-Si coatings is discussed based on new experimental results and modelling. The solidification microstructure in as-received 55Al-43.4Zn-1.6Si (in wt.%) coatings deposited on steel plates in an industrial production line was analyzed by electron backscattered diffraction, glow-discharge optical emission spectroscopy and atomic force microscopy (AFM). The results were compared with those obtained in coatings re-solidified under different cooling and mechanical loading conditions. Continuous variations of the crystallographic orientation as large as 35 deg. were observed within individual grains of Al-Zn-Si, consistent with previous studies. However, the mechanisms previously proposed for the origin of intragranular crystallographic misorientations had to be revisited. The new experimental data acquired during this study indicate that the solidification shrinkage accumulating in the area of the grain envelope is the driving force for the formation of intragranular misorientations. The solidification shrinkage leads to the development of tensile stresses in the oxide film covering the coating while it solidifies. Estimations based on AFM profiles and phase field simulations of the dendritic structure indicate that the stresses applied on the dendrite network are sufficient to deform plastically the dendrite arms during solidification
Resolution of a protein sequence ambiguity by X-ray crystallographic and mass spectrometric methods
International Nuclear Information System (INIS)
Keefe, L.J.; Lattman, E.E.; Wolkow, C.; Woods, A.; Chevrier, M.; Cotter, R.J.
1992-01-01
Ambiguities in amino acid sequences are a potential problem in X-ray crystallographic studies of proteins. Amino acid side chains often cannot be reliably identified from the electron density. Many protein crystal structures that are now being solved are simple variants of a known wild-type structure. Thus, cloning artifacts or other untoward events can readily lead to cases in which the proposed sequence is not correct. An example is presented showing that mass spectrometry provides an excellent tool for analyzing suspected errors. The X-ray crystal structure of an insertion mutant of Staphylococcal nuclease has been solved to 1.67 A resolution and refined to a crystallographic R value of 0.170. A single residue has been inserted in the C-terminal α helix. The inserted amino acid was believed to be an alanine residue, but the final electron density maps strongly indicated that a glycine had been inserted instead. To confirm the observations from the X-ray data, matrix-assisted laser desorption mass spectrometry was employed to verify the glycine insertion. This mass spectrometric technique has sufficient mass accuracy to detect the methyl group that distinguishes glycine from alanine and can be extended to the more common situation in which crystallographic measurements suggest a problem with the sequence, but cannot pinpoint its location or nature. (orig.)
Resolution of a protein sequence ambiguity by X-ray crystallographic and mass spectrometric methods
Energy Technology Data Exchange (ETDEWEB)
Keefe, L.J.; Lattman, E.E. (Dept. of Biophysics and Biophysical Chemistry, Johns Hopkins Univ. School of Medicine, Baltimore, MD (United States)); Wolkow, C.; Woods, A.; Chevrier, M.; Cotter, R.J. (Middle Atlantic Mass Spectrometry Lab., Johns Hopkins Univ. School of Medicine, Baltimore, MD (United States))
1992-04-01
Ambiguities in amino acid sequences are a potential problem in X-ray crystallographic studies of proteins. Amino acid side chains often cannot be reliably identified from the electron density. Many protein crystal structures that are now being solved are simple variants of a known wild-type structure. Thus, cloning artifacts or other untoward events can readily lead to cases in which the proposed sequence is not correct. An example is presented showing that mass spectrometry provides an excellent tool for analyzing suspected errors. The X-ray crystal structure of an insertion mutant of Staphylococcal nuclease has been solved to 1.67 A resolution and refined to a crystallographic R value of 0.170. A single residue has been inserted in the C-terminal {alpha} helix. The inserted amino acid was believed to be an alanine residue, but the final electron density maps strongly indicated that a glycine had been inserted instead. To confirm the observations from the X-ray data, matrix-assisted laser desorption mass spectrometry was employed to verify the glycine insertion. This mass spectrometric technique has sufficient mass accuracy to detect the methyl group that distinguishes glycine from alanine and can be extended to the more common situation in which crystallographic measurements suggest a problem with the sequence, but cannot pinpoint its location or nature. (orig.).
Directory of Open Access Journals (Sweden)
Hirotaka Sato
2017-12-01
Full Text Available Current status of Bragg-edge/dip neutron transmission analysis/imaging methods is presented. The method can visualize real-space distributions of bulk crystallographic information in a crystalline material over a large area (~10 cm with high spatial resolution (~100 μm. Furthermore, by using suitable spectrum analysis methods for wavelength-dependent neutron transmission data, quantitative visualization of the crystallographic information can be achieved. For example, crystallographic texture imaging, crystallite size imaging and crystalline phase imaging with texture/extinction corrections are carried out by the Rietveld-type (wide wavelength bandwidth profile fitting analysis code, RITS (Rietveld Imaging of Transmission Spectra. By using the single Bragg-edge analysis mode of RITS, evaluations of crystal lattice plane spacing (d-spacing relating to macro-strain and d-spacing distribution’s FWHM (full width at half maximum relating to micro-strain can be achieved. Macro-strain tomography is performed by a new conceptual CT (computed tomography image reconstruction algorithm, the tensor CT method. Crystalline grains and their orientations are visualized by a fast determination method of grain orientation for Bragg-dip neutron transmission spectrum. In this paper, these imaging examples with the spectrum analysis methods and the reliabilities evaluated by optical/electron microscope and X-ray/neutron diffraction, are presented. In addition, the status at compact accelerator driven pulsed neutron sources is also presented.
Influence of crystallographic orientation on the fracture toughness of strongly textured Ti--6Al--4V
International Nuclear Information System (INIS)
Bowen, A.W.
1978-01-01
Fracture toughness values for six test piece orientations in a strongly textured 57-mm thick rolled and annealed Ti--6Al--4V bar have been related to their crystallographic orientations. The K/sub Ic/ values, ranging from 46.3 to 93.3 MPa/m, could be divided into two groups. High values (74.7 to 93.3 MPa/m) were obtained when a crystallographic deformation mode ([1010] or [1122] slip) was parallel to the planes of maximum shear stress for plane strain conditions, and the significant fractographic feature for this group was a clearly defined stretch zone. In the second group, where crystallographic deformation modes were not aligned with the planes of maximum shear stress, much lower K/sub Ic/ values were recorded (46.3 to 50.7 MPa/m). In this case there was no stretch zone and, in addition, some test pieces appeared, in effect, to have delaminated in the immediate vicinity of the crack tip. Similar trends were also indicated by the results of Charpy impact tests. The influence of in-plane elastic anisotropy on fracture toughness is discussed, and the importance of test piece geometry highlighted. From the results it could be inferred that high toughness in anisotropic materials is possible only in certain orientations; stretch zone formation and fatigue striation formation are by the same mechanical process; and there will be significantly different critical crack sizes in textured titanium alloy components
Effect of crystallographic texture on the bulk magnetic properties of non-oriented electrical steels
Energy Technology Data Exchange (ETDEWEB)
Ghosh, Pampa, E-mail: pampaghosh@gmail.com [Department of Mining and Materials Engineering, McGill University, 3610 University Street, Montreal, Quebec, Canada H3A 0C5 (Canada); Chromik, Richard R., E-mail: richard.chromik@mcgill.ca [Department of Mining and Materials Engineering, McGill University, 3610 University Street, Montreal, Quebec, Canada H3A 0C5 (Canada); Vashegi, Babak; Knight, Andrew M. [Department of Electrical and Computer Engineering, University of Alberta, Edmonton, Alberta, Canada T6G 2V4 (Canada)
2014-09-01
Quantitative physical models for non-oriented electrical steels require precise knowledge of chemical and microstructural parameters for the material, with crystallographic texture being one of the most important. Describing the structure–property relationships in these materials is made difficult in that all of the parameters have an effect on magnetic properties. In the present study, a set of non-oriented electrical steel specimens are examined, where chemistry and grain size are kept similar from sample to sample, but texture is varied. A new texture parameter called Magnetic Texture Factor is introduced which is defined as the ratio of the volume fractions of 〈100〉 direction to 〈111〉 direction along magnetization vector. It was found that this Magnetic Texture Factor was a better parameter for identifying trends of magnetic properties with crystallographic texture than the often used Texture Factor, which is described as the ratio of the volume fractions of {100} planes to {111} planes. - Highlights: • Magnetic properties of a set of electrical steels were measured. • The effect of crystallographic texture was isolated from other material parameters. • A new texture factor is introduced called the Magnetic Texture Factor.
Energy Technology Data Exchange (ETDEWEB)
Lou, Chang-Sheng [School of Materials Science and Engineering, Shenyang Ligong University, Shenyang 110159 (China); Key Laboratory of Electromagnetic Processing of Materials (Ministry of Education), Northeastern University, Shenyang 110819 (China); Liu, Tie, E-mail: liutie@epm.neu.edu.cn [Key Laboratory of Electromagnetic Processing of Materials (Ministry of Education), Northeastern University, Shenyang 110819 (China); Dong, Meng; Wu, Chun; Shao, Jian-Guo; Wang, Qiang [Key Laboratory of Electromagnetic Processing of Materials (Ministry of Education), Northeastern University, Shenyang 110819 (China)
2017-02-15
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. - Highlights: • We study effects of orientation in crystal and morphology on magnetic anisotropy. • Both orientation in crystal and morphology can induce magnetic anisotropy. • Their effects depend on direction and exhibit either mutual promotion or competition.
Navruz, N.
2008-06-01
The various requirements for effective transformation toughening cannot be predicted without a detailed understanding of the crystallography of the martensitic transformation. In this connection, a comparative crystallographic analysis for four pairs of lattice-correspondence variants in the yttria-zirconia system has been performed on the basis of infinitesimal-deformation (ID) approach and Wechsler-Lieberman-Read (WLR) crystallographic theory. A comparison of the crystallographic features obtained from these two theories was made. In order to verify the applicability of the two theories to this transformation, the calculated results were also compared with the experimental data available. The present study shows that the predictions of both the ID approach and the WLR crystallographic theory can provide data necessary for the model of transformation toughening and act as a guideline for the experimental work in the yttria-zirconia system.
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.
Lidar measurements of mesospheric temperature inversion at a low latitude
Energy Technology Data Exchange (ETDEWEB)
Siva Kumar, V.; Bhavani Kumar, Y.; Raghunath, K.; Rao, P.B. [National MST Radar Facility, Tirupati (India); Krishnaiah, M. [Sri Venkateswara Univ., Tirupati (India). Dept. of Physics; Mizutani, K.; Aoki, T.; Yasui, M.; Itabe, T. [Communication Research Lab., Tokyo (Japan)
2001-08-01
The Rayleigh lidar data collected on 119 nights from March 1998 to February 2000 were used to study the statistical characteristics of the low latitude mesospheric temperature inversion observed over Gadanki (13.5 N, 79.2 E), India. The occurrence frequency of the inversion showed semiannual variation with maxima in the equinoxes and minima in the summer and winter, which was quite different from that reported for the mid-latitudes. The peak of the inversion layer was found to be confined to the height range of 73 to 79 km with the maximum occurrence centered around 76 km, with a weak seasonal dependence that fits well to an annual cycle with a maximum in June and a minimum in December. The magnitude of the temperature deviation associated with the inversion was found to be as high as 32 K, with the most probable value occurring at about 20 K. Its seasonal dependence seems to follow an annual cycle with a maximum in April and a minimum in October. The observed characteristics of the inversion layer are compared with that of the mid-latitudes and discussed in light of the current understanding of the source mechanisms. (orig.)
Lidar measurements of mesospheric temperature inversion at a low latitude
Directory of Open Access Journals (Sweden)
V. Siva Kumar
2001-08-01
Full Text Available The Rayleigh lidar data collected on 119 nights from March 1998 to February 2000 were used to study the statistical characteristics of the low latitude mesospheric temperature inversion observed over Gadanki (13.5° N, 79.2° E, India. The occurrence frequency of the inversion showed semiannual variation with maxima in the equinoxes and minima in the summer and winter, which was quite different from that reported for the mid-latitudes. The peak of the inversion layer was found to be confined to the height range of 73 to 79 km with the maximum occurrence centered around 76 km, with a weak seasonal dependence that fits well to an annual cycle with a maximum in June and a minimum in December. The magnitude of the temperature deviation associated with the inversion was found to be as high as 32 K, with the most probable value occurring at about 20 K. Its seasonal dependence seems to follow an annual cycle with a maximum in April and a minimum in October. The observed characteristics of the inversion layer are compared with that of the mid-latitudes and discussed in light of the current understanding of the source mechanisms.Key words. Atmospheric composition and structure (pressure, density and temperature. Meterology and atmospheric dynamics (climatology
Lidar measurements of mesospheric temperature inversion at a low latitude
Directory of Open Access Journals (Sweden)
V. Siva Kumar
Full Text Available The Rayleigh lidar data collected on 119 nights from March 1998 to February 2000 were used to study the statistical characteristics of the low latitude mesospheric temperature inversion observed over Gadanki (13.5° N, 79.2° E, India. The occurrence frequency of the inversion showed semiannual variation with maxima in the equinoxes and minima in the summer and winter, which was quite different from that reported for the mid-latitudes. The peak of the inversion layer was found to be confined to the height range of 73 to 79 km with the maximum occurrence centered around 76 km, with a weak seasonal dependence that fits well to an annual cycle with a maximum in June and a minimum in December. The magnitude of the temperature deviation associated with the inversion was found to be as high as 32 K, with the most probable value occurring at about 20 K. Its seasonal dependence seems to follow an annual cycle with a maximum in April and a minimum in October. The observed characteristics of the inversion layer are compared with that of the mid-latitudes and discussed in light of the current understanding of the source mechanisms.
Key words. Atmospheric composition and structure (pressure, density and temperature. Meterology and atmospheric dynamics (climatology
A general purpose tomographic program with combined inversions
International Nuclear Information System (INIS)
Xu Wenbin; Dong Jiafu; Li Fanzhu
1996-01-01
A general tomographic program has been developed by combining the Bessel expansion with the Zernicke expansion. It is useful for studying of the magnetic island structure of the tearing mode and in reconstructing the density profiles of impurities in tokamak plasmas. This combined method have the advantages of both expansions, i.e. there will be no spurious images in the edge and it will be of high inverse precision in the center of plasma
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)
Inverse photon-photon processes
International Nuclear Information System (INIS)
Carimalo, C.; Crozon, M.; Kesler, P.; Parisi, J.
1981-12-01
We here consider inverse photon-photon processes, i.e. AB → γγX (where A, B are hadrons, in particular protons or antiprotons), at high energies. As regards the production of a γγ continuum, we show that, under specific conditions the study of such processes might provide some information on the subprocess gg γγ, involving a quark box. It is also suggested to use those processes in order to systematically look for heavy C = + structures (quarkonium states, gluonia, etc.) showing up in the γγ channel. Inverse photon-photon processes might thus become a new and fertile area of investigation in high-energy physics, provided the difficult problem of discriminating between direct photons and indirect ones can be handled in a satisfactory way
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 problem in nuclear physics
International Nuclear Information System (INIS)
Zakhariev, B.N.
1976-01-01
The method of reconstruction of interaction from the scattering data is formulated in the frame of the R-matrix theory in which the potential is determined by position of resonance Esub(lambda) and their reduced widths γ 2 lambda. In finite difference approximation for the Schroedinger equation this new approach allows to make the logics of the inverse problem IP more clear. A possibility of applications of IP formalism to various nuclear systems is discussed. (author)
Elastic reflection waveform inversion with variable density
Li, Yuanyuan; Li, Zhenchun; Alkhalifah, Tariq Ali; Guo, Qiang
2017-01-01
Elastic full waveform inversion (FWI) provides a better description of the subsurface than those given by the acoustic assumption. However it suffers from a more serious cycle skipping problem compared with the latter. Reflection waveform inversion
PREFACE: Inverse Problems in Applied Sciences—towards breakthrough
Cheng, Jin; Iso, Yuusuke; Nakamura, Gen; Yamamoto, Masahiro
2007-06-01
These are the proceedings of the international conference `Inverse Problems in Applied Sciences—towards breakthrough' which was held at Hokkaido University, Sapporo, Japan on 3-7 July 2006 (http://coe.math.sci.hokudai.ac.jp/sympo/inverse/). There were 88 presentations and more than 100 participants, and we are proud to say that the conference was very successful. Nowadays, many new activities on inverse problems are flourishing at many centers of research around the world, and the conference has successfully gathered a world-wide variety of researchers. We believe that this volume contains not only main papers, but also conveys the general status of current research into inverse problems. This conference was the third biennial international conference on inverse problems, the core of which is the Pan-Pacific Asian area. The purpose of this series of conferences is to establish and develop constant international collaboration, especially among the Pan-Pacific Asian countries, and to lead the organization of activities concerning inverse problems centered in East Asia. The first conference was held at City University of Hong Kong in January 2002 and the second was held at Fudan University in June 2004. Following the preceding two successes, the third conference was organized in order to extend the scope of activities and build useful bridges to the next conference in Seoul in 2008. Therefore this third biennial conference was intended not only to establish collaboration and links between researchers in Asia and leading researchers worldwide in inverse problems but also to nurture interdisciplinary collaboration in theoretical fields such as mathematics, applied fields and evolving aspects of inverse problems. For these purposes, we organized tutorial lectures, serial lectures and a panel discussion as well as conference research presentations. This volume contains three lecture notes from the tutorial and serial lectures, and 22 papers. Especially at this
Background: Ribonuclease III belongs to the family of Mg2+-dependent endonucleases that show specificity for double-stranded RNA (dsRNA). RNase III is conserved in all known bacteria and eukaryotes and has 1–2 copies of a 9-residue consensus sequence, known as the RNase III signature motif. The bacterial RNase III proteins are the simplest, consisting of two domains: an
On a complete topological inverse polycyclic monoid
Directory of Open Access Journals (Sweden)
S. O. Bardyla
2016-12-01
Full Text Available We give sufficient conditions when a topological inverse $\\lambda$-polycyclic monoid $P_{\\lambda}$ is absolutely $H$-closed in the class of topological inverse semigroups. For every infinite cardinal $\\lambda$ we construct the coarsest semigroup inverse topology $\\tau_{mi}$ on $P_\\lambda$ and give an example of a topological inverse monoid $S$ which contains the polycyclic monoid $P_2$ as a dense discrete subsemigroup.
Probabilistic Geoacoustic Inversion in Complex Environments
2015-09-30
Probabilistic Geoacoustic Inversion in Complex Environments Jan Dettmer School of Earth and Ocean Sciences, University of Victoria, Victoria BC...long-range inversion methods can fail to provide sufficient resolution. For proper quantitative examination of variability, parameter uncertainty must...project aims to advance probabilistic geoacoustic inversion methods for complex ocean environments for a range of geoacoustic data types. The work is
Crystallographic Analysis of a Japanese Sword by using Bragg Edge Transmission Spectroscopy
Shiota, Yoshinori; Hasemi, Hiroyuki; Kiyanagi, Yoshiaki
Neutron imaging using a pulsed neutron source can give crystallographic information over wide area of a sample by analysing position dependent transmission spectra. With the use of a Bragg edge imaging method we non-destructively obtained crystallographic information of a Japanese sword, signed by Bishu Osafune Norimitsu, in order to know position dependent crystallographic characteristics and to check usefulness of the method for the Japanese sword investigation. Strong texture appeared on the back side. On the other hand in the middle area almost isotropic feature appeared and edge side showed feature between them. Rather isotropic area in the centre area gradually reduced from the grip side to the tip side. The crystallite size was smaller near the edge and became larger towards the back side. The smaller crystallite size will be due to quenching around the edge and this trend disappeared in the grip (nakago) area. The larger crystallite size will be due to strong hammering. Coarse grains were also observed directly as transmission images with the use of a high spatial resolution detector. The spatial distribution of the grains was not uniform but the reason have not been understood. Furthermore, a white area around a tip area was proved to be a void by looking at the Brag edge transmission spectra. This void may be formed during forging process of two kinds of steel. It is suggested that consideration on differences in the texture and the crystallite size depending on position will give information to clarify the manufacturing process, and Bragg edge analysis will be a profitable tool for research of Japanese sword.
International Nuclear Information System (INIS)
Nakamura, Yasunori; Tam, Nguyen Ngoc; Ohata, Tomiso; Morita, Kiminori; Nakamachi, Eiji
2004-01-01
The crystallographic texture evolution induced by plastic deformation in the sheet metal forming process has a great influence on its formability. In the present study, a dynamic explicit finite element (FE) analysis code is newly developed by introducing a crystallographic homogenization method to estimate the polycrystalline sheet metal formability, such as the extreme thinning and 'earing'. This code can predict the plastic deformation induced texture evolution at the micro scale and the plastic anisotropy at the macro scale, simultaneously. This multi-scale analysis can couple the microscopic crystal plasticity inhomogeneous deformation with the macroscopic continuum deformation. In this homogenization process, the stress at the macro scale is defined by the volume average of those of the corresponding microscopic crystal aggregations in satisfying the equation of motion and compatibility condition in the micro scale 'unit cell', where the periodicity of deformation is satisfied. This homogenization algorithm is implemented in the conventional dynamic explicit finite element code by employing the updated Lagrangian formulation and the rate type elastic/viscoplastic constitutive equation.At first, it has been confirmed through a texture evolution analyses in cases of typical deformation modes that Taylor's 'constant strain homogenization algorithm' yields extreme concentration toward the preferred crystal orientations compared with our homogenization one. Second, we study the plastic anisotropy effects on 'earing' in the hemispherical cup deep drawing process of pure ferrite phase sheet metal. By the comparison of analytical results with those of Taylor's assumption, conclusions are drawn that the present newly developed dynamic explicit crystallographic homogenization FEM shows more reasonable prediction of plastic deformation induced texture evolution and plastic anisotropy at the macro scale
International Nuclear Information System (INIS)
Takayama, Y; Watanabe, H; Yoshimura, T
2015-01-01
In order to investigate relationship between stored strain and crystallographic orientation, 99.99% purity aluminum cubes were compressed with uniaxial or with plane strain state up to a nominal strain of 30%. The aluminum cubes were examined on the same surface before and after compression by SEM/EBSD technique. Stored strain was estimated by Kernel Average Misorientation (KAM) derived from the EBSD analysis, and Taylor factor (TF) was measured before the compressive deformation. The analysis revealed that KAM value or the stored strain decreases until a certain value of TF and then increases with increment of TF. (paper)
Monte-Carlo simulation of crystallographical pore growth in III-V-semiconductors
International Nuclear Information System (INIS)
Leisner, Malte; Carstensen, Juergen; Foell, Helmut
2011-01-01
The growth of crystallographical pores in III-V-semiconductors can be understood in the framework of a simple model, which is based on the assumption that the branching of pores is proportional to the current density at the pore tips. The stochastic nature of this model allows its implementation into a three-dimensional Monte-Carlo-simulation of pore growth. The simulation is able to reproduce the experimentally observed crysto pore structures in III-V-semiconductors in full quantitative detail. The different branching probabilities for different semiconductors, as well as doping levels, can be deduced from the specific passivation behavior of the semiconductor-electrolyte-interface at the pore tips.
Kanel, G. I.; Nellis, W. J.; Savinykh, A. S.; Razorenov, S. V.; Rajendran, A. M.
2009-01-01
Shock-wave profiles of sapphire (single-crystal Al2O3) with seven crystallographic orientations were measured with time-resolved VISAR interferometry at shock stresses in the range 16 to 86 GPa. Shock propagation was normal to the surface of each cut. The angle between the c-axis of the hexagonal crystal structure and the direction of shock propagation varied from 0 for c-cut up to 90 degrees for m-cut in the basal plane. Based on published shock-induced transparencies, shock-induced optical ...
Inverse Compton gamma-rays from pulsars
International Nuclear Information System (INIS)
Morini, M.
1983-01-01
A model is proposed for pulsar optical and gamma-ray emission where relativistic electrons beams: (i) scatter the blackbody photons from the polar cap surface giving inverse Compton gamma-rays and (ii) produce synchrotron optical photons in the light cylinder region which are then inverse Compton scattered giving other gamma-rays. The model is applied to the Vela pulsar, explaining the first gamma-ray pulse by inverse Compton scattering of synchrotron photons near the light cylinder and the second gamma-ray pulse partly by inverse Compton scattering of synchrotron photons and partly by inverse Compton scattering of the thermal blackbody photons near the star surface. (author)
Point-source inversion techniques
Langston, Charles A.; Barker, Jeffrey S.; Pavlin, Gregory B.
1982-11-01
A variety of approaches for obtaining source parameters from waveform data using moment-tensor or dislocation point source models have been investigated and applied to long-period body and surface waves from several earthquakes. Generalized inversion techniques have been applied to data for long-period teleseismic body waves to obtain the orientation, time function and depth of the 1978 Thessaloniki, Greece, event, of the 1971 San Fernando event, and of several events associated with the 1963 induced seismicity sequence at Kariba, Africa. The generalized inversion technique and a systematic grid testing technique have also been used to place meaningful constraints on mechanisms determined from very sparse data sets; a single station with high-quality three-component waveform data is often sufficient to discriminate faulting type (e.g., strike-slip, etc.). Sparse data sets for several recent California earthquakes, for a small regional event associated with the Koyna, India, reservoir, and for several events at the Kariba reservoir have been investigated in this way. Although linearized inversion techniques using the moment-tensor model are often robust, even for sparse data sets, there are instances where the simplifying assumption of a single point source is inadequate to model the data successfully. Numerical experiments utilizing synthetic data and actual data for the 1971 San Fernando earthquake graphically demonstrate that severe problems may be encountered if source finiteness effects are ignored. These techniques are generally applicable to on-line processing of high-quality digital data, but source complexity and inadequacy of the assumed Green's functions are major problems which are yet to be fully addressed.
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
Inverse problems in systems biology
International Nuclear Information System (INIS)
Engl, Heinz W; Lu, James; Müller, Stefan; Flamm, Christoph; Schuster, Peter; Kügler, Philipp
2009-01-01
Systems biology is a new discipline built upon the premise that an understanding of how cells and organisms carry out their functions cannot be gained by looking at cellular components in isolation. Instead, consideration of the interplay between the parts of systems is indispensable for analyzing, modeling, and predicting systems' behavior. Studying biological processes under this premise, systems biology combines experimental techniques and computational methods in order to construct predictive models. Both in building and utilizing models of biological systems, inverse problems arise at several occasions, for example, (i) when experimental time series and steady state data are used to construct biochemical reaction networks, (ii) when model parameters are identified that capture underlying mechanisms or (iii) when desired qualitative behavior such as bistability or limit cycle oscillations is engineered by proper choices of parameter combinations. In this paper we review principles of the modeling process in systems biology and illustrate the ill-posedness and regularization of parameter identification problems in that context. Furthermore, we discuss the methodology of qualitative inverse problems and demonstrate how sparsity enforcing regularization allows the determination of key reaction mechanisms underlying the qualitative behavior. (topical review)
The seismic reflection inverse problem
International Nuclear Information System (INIS)
Symes, W W
2009-01-01
The seismic reflection method seeks to extract maps of the Earth's sedimentary crust from transient near-surface recording of echoes, stimulated by explosions or other controlled sound sources positioned near the surface. Reasonably accurate models of seismic energy propagation take the form of hyperbolic systems of partial differential equations, in which the coefficients represent the spatial distribution of various mechanical characteristics of rock (density, stiffness, etc). Thus the fundamental problem of reflection seismology is an inverse problem in partial differential equations: to find the coefficients (or at least some of their properties) of a linear hyperbolic system, given the values of a family of solutions in some part of their domains. The exploration geophysics community has developed various methods for estimating the Earth's structure from seismic data and is also well aware of the inverse point of view. This article reviews mathematical developments in this subject over the last 25 years, to show how the mathematics has both illuminated innovations of practitioners and led to new directions in practice. Two themes naturally emerge: the importance of single scattering dominance and compensation for spectral incompleteness by spatial redundancy. (topical review)
Inversion theory and conformal mapping
Blair, David E
2000-01-01
It is rarely taught in an undergraduate or even graduate curriculum that the only conformal maps in Euclidean space of dimension greater than two are those generated by similarities and inversions in spheres. This is in stark contrast to the wealth of conformal maps in the plane. The principal aim of this text is to give a treatment of this paucity of conformal maps in higher dimensions. The exposition includes both an analytic proof in general dimension and a differential-geometric proof in dimension three. For completeness, enough complex analysis is developed to prove the abundance of conformal maps in the plane. In addition, the book develops inversion theory as a subject, along with the auxiliary theme of circle-preserving maps. A particular feature is the inclusion of a paper by Carath�odory with the remarkable result that any circle-preserving transformation is necessarily a M�bius transformation, not even the continuity of the transformation is assumed. The text is at the level of advanced undergr...
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 design of multicomponent assemblies
Piñeros, William D.; Lindquist, Beth A.; Jadrich, Ryan B.; Truskett, Thomas M.
2018-03-01
Inverse design can be a useful strategy for discovering interactions that drive particles to spontaneously self-assemble into a desired structure. Here, we extend an inverse design methodology—relative entropy optimization—to determine isotropic interactions that promote assembly of targeted multicomponent phases, and we apply this extension to design interactions for a variety of binary crystals ranging from compact triangular and square architectures to highly open structures with dodecagonal and octadecagonal motifs. We compare the resulting optimized (self- and cross) interactions for the binary assemblies to those obtained from optimization of analogous single-component systems. This comparison reveals that self-interactions act as a "primer" to position particles at approximately correct coordination shell distances, while cross interactions act as the "binder" that refines and locks the system into the desired configuration. For simpler binary targets, it is possible to successfully design self-assembling systems while restricting one of these interaction types to be a hard-core-like potential. However, optimization of both self- and cross interaction types appears necessary to design for assembly of more complex or open structures.
Instrument developments for inverse photoemission
International Nuclear Information System (INIS)
Brenac, A.
1987-02-01
Experimental developments principally concerning electron sources for inverse photoemission are presented. The specifications of the electron beam are derived from experiment requirements, taking into account the limitations encountered (space charge divergence). For a wave vector resolution of 0.2 A -1 , the maximum current is 25 microA at 20 eV. The design of a gun providing such a beam in the range 5 to 50 eV is presented. Angle-resolved inverse photoemission experiments show angular effects at 30 eV. For an energy of 10 eV, angular effects should be stronger, but the low efficiency of the spectrometer in this range makes the experiments difficult. The total energy resolution of 0.3 eV is the result mainly of electron energy spread, as expected. The electron sources are based on field effect electron emission from a cathode consisting of a large number of microtips. The emission arises from a few atomic cells for each tip. The ultimate theoretical energy spread is 0.1 eV. This value is not attained because of an interface resistance problem. A partial solution of this problem allows measurement of an energy spread of 0.9 eV for a current of 100 microA emitted at 60 eV. These cathodes have a further advantage in that emission can occur at a low temperature [fr
International Nuclear Information System (INIS)
Michl, Julia; Zaiser, Sebastian; Jakobi, Ingmar; Waldherr, Gerald; Dolde, Florian; Neumann, Philipp; Wrachtrup, Jörg; Teraji, Tokuyuki; Doherty, Marcus W.; Manson, Neil B.; Isoya, Junichi
2014-01-01
Synthetic diamond production is a key to the development of quantum metrology and quantum information applications of diamond. The major quantum sensor and qubit candidate in diamond is the nitrogen-vacancy (NV) color center. This lattice defect comes in four different crystallographic orientations leading to an intrinsic inhomogeneity among NV centers, which is undesirable in some applications. Here, we report a microwave plasma-assisted chemical vapor deposition diamond growth technique on (111)-oriented substrates, which yields perfect alignment (94% ± 2%) of as-grown NV centers along a single crystallographic direction. In addition, clear evidence is found that the majority (74% ± 4%) of the aligned NV centers were formed by the nitrogen being first included in the (111) growth surface and then followed by the formation of a neighboring vacancy on top. The achieved homogeneity of the grown NV centers will tremendously benefit quantum information and metrology applications
International Nuclear Information System (INIS)
Bennett, Joseph W.; Rabe, Karin M.
2012-01-01
In this concept paper, the development of strategies for the integration of first-principles methods with crystallographic database mining for the discovery and design of novel ferroelectric materials is discussed, drawing on the results and experience derived from exploratory investigations on three different systems: (1) the double perovskite Sr(Sb 1/2 Mn 1/2 )O 3 as a candidate semiconducting ferroelectric; (2) polar derivatives of schafarzikite MSb 2 O 4 ; and (3) ferroelectric semiconductors with formula M 2 P 2 (S,Se) 6 . A variety of avenues for further research and investigation are suggested, including automated structure type classification, low-symmetry improper ferroelectrics, and high-throughput first-principles searches for additional representatives of structural families with desirable functional properties. - Graphical abstract: Integration of first-principles methods with crystallographic database mining, for the discovery and design of novel ferroelectric materials, could potentially lead to new classes of multifunctional materials. Highlights: ► Integration of first-principles methods and database mining. ► Minor structural families with desirable functional properties. ► Survey of polar entries in the Inorganic Crystal Structural Database.
Li, Kun-Dar; Miao, Jin-Ru
2018-02-01
To improve the advanced manufacturing technology for functional materials, a sophisticated control of chemical etching process is highly demanded, especially in the fields of environment and energy related applications. In this study, a phase-field-based model is utilized to investigate the etch morphologies influenced by the crystallographic characters during anisotropic chemical etching. Three types of etching modes are inspected theoretically, including the isotropic, and preferred oriented etchings. Owing to the specific etching behavior along the crystallographic directions, different characteristic surface structures are presented in the simulations, such as the pimple-like, pyramidal hillock and ridge-like morphologies. In addition, the processing parameters affecting the surface morphological formation and evolution are also examined systematically. According to the numerical results, the growth mechanism of surface morphology in a chemical etching is revealed distinctly. While the etching dynamics plays a dominant role on the surface formation, the characteristic surface morphologies corresponding to the preferred etching direction become more apparent. As the atomic diffusion turned into a determinative factor, a smoothened surface would appear, even under the anisotropic etching conditions. These simulation results provide fundamental information to enhance the development and application of anisotropic chemical etching techniques.
Automatic rebuilding and optimization of crystallographic structures in the Protein Data Bank.
Joosten, Robbie P; Joosten, Krista; Cohen, Serge X; Vriend, Gert; Perrakis, Anastassis
2011-12-15
Macromolecular crystal structures in the Protein Data Bank (PDB) are a key source of structural insight into biological processes. These structures, some >30 years old, were constructed with methods of their era. With PDB_REDO, we aim to automatically optimize these structures to better fit their corresponding experimental data, passing the benefits of new methods in crystallography on to a wide base of non-crystallographer structure users. We developed new algorithms to allow automatic rebuilding and remodeling of main chain peptide bonds and side chains in crystallographic electron density maps, and incorporated these and further enhancements in the PDB_REDO procedure. Applying the updated PDB_REDO to the oldest, but also to some of the newest models in the PDB, corrects existing modeling errors and brings these models to a higher quality, as judged by standard validation methods. The PDB_REDO database and links to all software are available at http://www.cmbi.ru.nl/pdb_redo. r.joosten@nki.nl; a.perrakis@nki.nl Supplementary data are available at Bioinformatics online.
Synthesis, structure and magnetic properties of crystallographically aligned CuCr_2Se_4 thin films
International Nuclear Information System (INIS)
Esters, Marco; Liebig, Andreas; Ditto, Jeffrey J.; Falmbigl, Matthias; Albrecht, Manfred; Johnson, David C.
2016-01-01
We report the low temperature synthesis of highly textured CuCr_2Se_4 thin films using the modulated elemental reactant (MER) method. The structure of CuCr_2Se_4 is determined for the first time in its thin film form and exhibits cell parameters that are smaller than found in bulk CuCr_2Se_4. X-ray diffraction and precession electron diffraction show a strong degree of crystallographic alignment of the crystallites, where the axis is oriented perpendicular to the substrate surface, while being rotationally disordered within the plane. Temperature and field dependent in-plane and out-of-plane magnetization measurements show that the film is ferromagnetic with a Curie temperature of 406 K CuCr_2Se_4 synthesized utilizing the MER method shows stronger magnetic anisotropy (effective anisotropy: 1.82 × 10"6 erg cm"−"3; shape anisotropy: 1.07 × 10"6 erg cm"−"3), with the easy axis lying out of plane, and a larger magnetic moment (6 μ_B/f.u.) than bulk CuCr_2Se_4. - Highlights: • Crystallographically aligned, phase pure CuCr_2Se_4 were synthesized. • The degree of alignment decreases with annealing time. • The films are ferromagnetic with the easy axis along the direction. • The magnetization is larger than bulk CuCr_2Se_4 or other CuCr_2Se_4 films made to date.
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)
Directory of Open Access Journals (Sweden)
Kun-Dar Li
2018-02-01
Full Text Available To improve the advanced manufacturing technology for functional materials, a sophisticated control of chemical etching process is highly demanded, especially in the fields of environment and energy related applications. In this study, a phase-field-based model is utilized to investigate the etch morphologies influenced by the crystallographic characters during anisotropic chemical etching. Three types of etching modes are inspected theoretically, including the isotropic, and preferred oriented etchings. Owing to the specific etching behavior along the crystallographic directions, different characteristic surface structures are presented in the simulations, such as the pimple-like, pyramidal hillock and ridge-like morphologies. In addition, the processing parameters affecting the surface morphological formation and evolution are also examined systematically. According to the numerical results, the growth mechanism of surface morphology in a chemical etching is revealed distinctly. While the etching dynamics plays a dominant role on the surface formation, the characteristic surface morphologies corresponding to the preferred etching direction become more apparent. As the atomic diffusion turned into a determinative factor, a smoothened surface would appear, even under the anisotropic etching conditions. These simulation results provide fundamental information to enhance the development and application of anisotropic chemical etching techniques.
International Nuclear Information System (INIS)
Liu, Qingbo; Li, Defeng; Hu, Yonglin; Wang, Da-Cheng
2013-01-01
GluB, a substrate-binding protein from C. glutamicum, was expressed, purified and crystallized, followed by X-ray diffraction data collection and preliminary crystallographic analysis. GluB is a substrate-binding protein (SBP) which participates in the uptake of glutamic acid in Corynebacterium glutamicum, a Gram-positive bacterium. It is part of an ATP-binding cassette (ABC) transporter system. Together with the transmembrane proteins GluC and GluD and the cytoplasmic protein GluA, which couples the hydrolysis of ATP to the translocation of glutamate, they form a highly active glutamate-uptake system. As part of efforts to study the amino-acid metabolism, especially the metabolism of glutamic acid by C. glutamicum, a bacterium that is widely used in the industrial production of glutamic acid, the GluB protein was expressed, purified and crystallized, an X-ray diffraction data set was collected to a resolution of 1.9 Å and preliminary crystallographic analysis was performed. The crystal belonged to space group P3 1 21 or P3 2 21, with unit-cell parameters a = b = 82.50, c = 72.69 Å
International Nuclear Information System (INIS)
El-Deab, Mohamed S.
2009-01-01
The crystallographic orientation of Au nanoparticles electrodeposited at glassy carbon (nano-Au/GC) electrodes (prepared by potential step electrolysis) is markedly influenced by the width of the potential step. The oxygen reduction reaction (ORR) and the reductive desorption of cysteine have been studied on nano-Au/GC electrodes. Furthermore, electron backscatter diffraction (EBSD) technique has been used to probe the crystallographic orientation of the electrodeposited Au nanoparticles. That is, Au nanoparticles prepared in short time (5-60 s) have been found rich in the Au(1 1 1) facet orientation and are characterized by a relatively small particle size (ca. 10-50 nm) as well as high particle density (number of particles per unit area) as revealed by SEM images. Whereas Au nanoparticles prepared by longer electrolysis time (>60 s) are found to be much enriched in the Au(1 0 0) and Au(1 1 0) facets and are characterized by a relatively large particle size (>100 nm). EBSD patterns provided definitive information about the crystal orientations mapping of Au nanoparticles prepared at various deposition times.
International Nuclear Information System (INIS)
Converse, Matthew I.; Fullwood, David T.
2013-01-01
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
The crystallographic information file (CIF): A new standard archive file for crystallography
International Nuclear Information System (INIS)
Hall, S.R.; Allen, F.H.; Brown, I.D.
1991-01-01
The specification of a new standard Crystallographic Information File (CIF) is described. Its development is based on the Self-Defining Text Archieve and Retrieval (STAR) procedure. The CIF is a general, flexible and easily extensible free-format archive file; it is human and machine readable and can be edited by a simple editor. The CIF is designed for the electronic transmission of crystallographic data between individual laboratories, journals and databases: It has been adopted by the International Union of Crystallography as the recommended medium for this purpose. The file consists of data names and data items, together with a loop facility for repeated items. The data names, constructed hierarchically so as to form data categories, are self-descriptive within a 32-character limit. The sorted list of data names, together with their precise definitions, constitutes the CIF dictionary (core version 1991). The CIF core dictionary is presented in full and covers the fundamental and most commonly used data items relevant to crystal structure analysis. The dictionary is also available as an electronic file suitable for CIF computer applications. Future extensions to the dictionary will include data items used in more specialized areas of crystallography. (orig.)
Directory of Open Access Journals (Sweden)
Gian Song
2017-12-01
Full Text Available Over the past decade, wavelength-dependent neutron radiography, also known as Bragg-edge imaging, has been employed as a non-destructive bulk characterization method due to its sensitivity to coherent elastic neutron scattering that is associated with crystalline structures. Several analysis approaches have been developed to quantitatively determine crystalline orientation, lattice strain, and phase distribution. In this study, we report a systematic investigation of the crystal structures of metallic materials (such as selected textureless powder samples and additively manufactured (AM Inconel 718 samples, using Bragg-edge imaging at the Oak Ridge National Laboratory (ORNL Spallation Neutron Source (SNS. Firstly, we have implemented a phenomenological Gaussian-based fitting in a Python-based computer called iBeatles. Secondly, we have developed a model-based approach to analyze Bragg-edge transmission spectra, which allows quantitative determination of the crystallographic attributes. Moreover, neutron diffraction measurements were carried out to validate the Bragg-edge analytical methods. These results demonstrate that the microstructural complexity (in this case, texture plays a key role in determining the crystallographic parameters (lattice constant or interplanar spacing, which implies that the Bragg-edge image analysis methods must be carefully selected based on the material structures.
International Nuclear Information System (INIS)
Nakamachi, Eiji
2005-01-01
A crystallographic homogenization procedure is introduced to the conventional static-explicit and dynamic-explicit finite element formulation to develop a multi scale - double scale - analysis code to predict the plastic strain induced texture evolution, yield loci and formability of sheet metal. The double-scale structure consists of a crystal aggregation - micro-structure - and a macroscopic elastic plastic continuum. At first, we measure crystal morphologies by using SEM-EBSD apparatus, and define a unit cell of micro structure, which satisfy the periodicity condition in the real scale of polycrystal. Next, this crystallographic homogenization FE code is applied to 3N pure-iron and 'Benchmark' aluminum A6022 polycrystal sheets. It reveals that the initial crystal orientation distribution - the texture - affects very much to a plastic strain induced texture and anisotropic hardening evolutions and sheet deformation. Since, the multi-scale finite element analysis requires a large computation time, a parallel computing technique by using PC cluster is developed for a quick calculation. In this parallelization scheme, a dynamic workload balancing technique is introduced for quick and efficient calculations
Crystallographic study of grain refinement in aluminum alloys using the edge-to-edge matching model
International Nuclear Information System (INIS)
Zhang, M.-X.; Kelly, P.M.; Easton, M.A.; Taylor, J.A.
2005-01-01
The edge-to-edge matching model for describing the interfacial crystallographic characteristics between two phases that are related by reproducible orientation relationships has been applied to the typical grain refiners in aluminum alloys. Excellent atomic matching between Al 3 Ti nucleating substrates, known to be effective nucleation sites for primary Al, and the Al matrix in both close packed directions and close packed planes containing these directions have been identified. The crystallographic features of the grain refiner and the Al matrix are very consistent with the edge-to-edge matching model. For three other typical grain refiners for Al alloys, TiC (when a = 0.4328 nm), TiB 2 and AlB 2 , the matching only occurs between the close packed directions in both phases and between the second close packed plane of the Al matrix and the second close packed plane of the refiners. According to the model, it is predicted that Al 3 Ti is a more powerful nucleating substrate for Al alloy than TiC, TiB 2 and AlB 2 . This agrees with the previous experimental results. The present work shows that the edge-to-edge matching model has the potential to be a powerful tool in discovering new and more powerful grain refiners for Al alloys
International Nuclear Information System (INIS)
Thijs, Lore; Montero Sistiaga, Maria Luz; Wauthle, Ruben; Xie, Qingge; Kruth, Jean-Pierre; Van Humbeeck, Jan
2013-01-01
Selective laser melting (SLM) makes use of a high energy density laser beam to melt successive layers of metallic powders in order to create functional parts. The energy density of the laser is high enough to melt refractory metals like Ta and produce mechanically sound parts. Furthermore, the localized heat input causes a strong directional cooling and solidification. Epitaxial growth due to partial remelting of the previous layer, competitive growth mechanism and a specific global direction of heat flow during SLM of Ta result in the formation of long columnar grains with a 〈1 1 1〉 preferential crystal orientation along the building direction. The microstructure was visualized using both optical and scanning electron microscopy equipped with electron backscattered diffraction and the global crystallographic texture was measured using X-ray diffraction. The thermal profile around the melt pool was modeled using a pragmatic model for SLM. Furthermore, rotation of the scanning direction between different layers was seen to promote the competitive growth. As a result, the texture strength increased to as large as 4.7 for rotating the scanning direction 90° every layer. By comparison of the yield strength measured by compression tests in different orientations and the averaged Taylor factor calculated using the viscoplastic self-consistent model, it was found that both the morphological and crystallographic texture observed in SLM Ta contribute to yield strength anisotropy
Crystallization and preliminary X-ray crystallographic studies of DnaJ from Streptococcus pneumoniae
International Nuclear Information System (INIS)
Zhao, Shasha; Jin, Li; Niu, Siqiang; Yang, Wei; Zhang, Shaocheng; Guo, Zhen; Zhang, Hongpeng; Huang, Ailong; Yin, Yibing; Wang, Deqiang
2013-01-01
DnaJ from Streptococcus pneumoniae (SpDnaJ) is involved in the infectious disease process and is being developed as a potential vaccine to prevent bacterial infection. Here the expression, purification, crystallization and preliminary crystallographic analysis of SpDnaJ are reported. DnaJ, cooperating with DnaK and GrpE, promotes the folding of unfolded hydrophobic polypeptides, dissociates protein complexes and translocates protein across membranes. Additionally, DnaJ from Streptococcus pneumoniae (SpDnaJ) is involved in the infectious disease process and is being developed as a potential vaccine to prevent bacterial infection. Here the expression, purification, crystallization and preliminary crystallographic analysis of SpDnaJ are reported. The crystals belong to space groups I222 or I2 1 2 1 2 1 and the diffraction resolution is 3.0 Å with unit-cell parameters a = 47.68, b = 104.45, c = 234.57 Å. The crystal most likely contains one molecule in the asymmetric unit, with a V M value of 3.24 Å 3 Da −1 and a solvent content of 62.1%
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.
DEFF Research Database (Denmark)
Kleinaltenkamp, Michael; Plewa, Carolin; Gudergan, Siegfried
2017-01-01
Purpose: The purpose of this paper is to advance extant theorizing around resourceintegration by conceptualizing and delineating the notion of a usage center. Ausage center consists of a combination of interdependent actors that draw onresources across their individual usage processes to create v...
Paramagnetic centers in two phases of manganese-doped lanthanum gallate
Vazhenin, V. A.; Potapov, A. P.; Guseva, V. B.; Artyomov, M. Yu.
2009-05-01
An EPR study of two phases of manganese-doped lanthanum gallate (with a first-order structural transition occurring at 430 K) has revealed Gd3+, Fe3+, and Mn4+ centers at room temperature and 438 K. The parameters of spin Hamiltonians are determined for the Gd3+, Fe3+, and Mn4+ rhombohedral centers in the high-temperature phase (with no other centers found here) and for the monoclinic center Gd3+ in the low-temperature phase. Both in the orthorhombic and in the rhombohedral phase, crystallographic twins (or ferroelastic domains) are observed.
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
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.
Inverse diffusion theory of photoacoustics
International Nuclear Information System (INIS)
Bal, Guillaume; Uhlmann, Gunther
2010-01-01
This paper analyzes the reconstruction of diffusion and absorption parameters in an elliptic equation from knowledge of internal data. In the application of photoacoustics, 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 Schrödinger 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 solutions
Action understanding as inverse planning.
Baker, Chris L; Saxe, Rebecca; Tenenbaum, Joshua B
2009-12-01
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. The mental states that caused an agent's behavior are inferred by inverting this model of rational planning using Bayesian inference, integrating the likelihood of the observed actions with the prior over mental states. This approach formalizes in precise probabilistic terms the essence of previous qualitative approaches to action understanding based on an "intentional stance" [Dennett, D. C. (1987). The intentional stance. Cambridge, MA: MIT Press] or a "teleological stance" [Gergely, G., Nádasdy, Z., Csibra, G., & Biró, S. (1995). Taking the intentional stance at 12 months of age. Cognition, 56, 165-193]. In three psychophysical experiments using animated stimuli of agents moving in simple mazes, we assess how well different inverse planning models based on different goal priors can predict human goal inferences. The results provide quantitative evidence for an approximately rational inference mechanism in human goal inference within our simplified stimulus paradigm, and for the flexible nature of goal representations that human observers can adopt. We discuss the implications of our experimental results for human action understanding in real-world contexts, and suggest how our framework might be extended to capture other kinds of mental state inferences, such as inferences about beliefs, or inferring whether an entity is an intentional agent.
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...
Reverse Universal Resolving Algorithm and inverse driving
DEFF Research Database (Denmark)
Pécseli, Thomas
2012-01-01
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...... 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...... before. Inverse driving may find application with, e.g., supercompilation, thus suggesting a new kind of program inverter....
Inverse kinematics of OWI-535 robotic arm
DEBENEC, PRIMOŽ
2015-01-01
The thesis aims to calculate the inverse kinematics for the OWI-535 robotic arm. The calculation of the inverse kinematics determines the joint parameters that provide the right pose of the end effector. The pose consists of the position and orientation, however, we will focus only on the second one. Due to arm limitations, we have created our own type of the calculation of the inverse kinematics. At first we have derived it only theoretically, and then we have transferred the derivation into...
Automatic Flight Controller With Model Inversion
Meyer, George; Smith, G. Allan
1992-01-01
Automatic digital electronic control system based on inverse-model-follower concept being developed for proposed vertical-attitude-takeoff-and-landing airplane. Inverse-model-follower control places inverse mathematical model of dynamics of controlled plant in series with control actuators of controlled plant so response of combination of model and plant to command is unity. System includes feedback to compensate for uncertainties in mathematical model and disturbances imposed from without.
Lectures on the inverse scattering method
International Nuclear Information System (INIS)
Zakharov, V.E.
1983-06-01
In a series of six lectures an elementary introduction to the theory of inverse scattering is given. The first four lectures contain a detailed theory of solitons in the framework of the KdV equation, together with the inverse scattering theory of the one-dimensional Schroedinger equation. In the fifth lecture the dressing method is described, while the sixth lecture gives a brief review of the equations soluble by the inverse scattering method. (author)
Binding energy of impurity states in an inverse parabolic quantum well under magnetic field
International Nuclear Information System (INIS)
Kasapoglu, E.; Sari, H.; Soekmen, I.
2007-01-01
We have investigated the effects of the magnetic field which is directed perpendicular to the well on the binding energy of the hydrogenic impurities in an inverse parabolic quantum well (IPQW) with different widths as well as different Al concentrations at the well center. The Al concentration at the barriers was always x max =0.3. The calculations were performed within the effective mass approximation, using a variational method. We observe that IPQW structure turns into parabolic quantum well with the inversion effect of the magnetic field and donor impurity binding energy in IPQW strongly depends on the magnetic field, Al concentration at the well center and well dimensions
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.
Time-reversal and Bayesian inversion
Debski, Wojciech
2017-04-01
Probabilistic inversion technique is superior to the classical optimization-based approach in all but one aspects. It requires quite exhaustive computations which prohibit its use in huge size inverse problems like global seismic tomography or waveform inversion to name a few. The advantages of the approach are, however, so appealing that there is an ongoing continuous afford to make the large inverse task as mentioned above manageable with the probabilistic inverse approach. One of the perspective possibility to achieve this goal relays on exploring the internal symmetry of the seismological modeling problems in hand - a time reversal and reciprocity invariance. This two basic properties of the elastic wave equation when incorporating into the probabilistic inversion schemata open a new horizons for Bayesian inversion. In this presentation we discuss the time reversal symmetry property, its mathematical aspects and propose how to combine it with the probabilistic inverse theory into a compact, fast inversion algorithm. We illustrate the proposed idea with the newly developed location algorithm TRMLOC and discuss its efficiency when applied to mining induced seismic data.
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)
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.
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.
Recombinant ACHT1 from Arabidopsis thaliana: crystallization and X-ray crystallographic analysis.
Pan, Weimin; Wang, Junchao; Yang, Ye; Liu, Lin; Zhang, Min
2017-07-01
Thioredoxins (Trxs) play important roles in chloroplasts by linking photosynthetic light reactions to a series of plastid functions. They execute their function by regulating the oxidation and reduction of disulfide bonds. ACHT1 (atypical cysteine/histidine-rich Trx1) is a thylakoid-associated thioredoxin-type protein found in the Arabidopsis thaliana chloroplast. Recombinant ACHT1 protein was overexpressed in Escherichia coli, purified and crystallized by the vapour-diffusion method. The crystal diffracted to 1.7 Å resolution and a complete X-ray data set was collected. Preliminary crystallographic analysis suggested that the crystals belonged to space group C222 1 , with unit-cell parameters a = 102.7, b = 100.6, c = 92.8 Å.
Hydrogen-induced crack interaction and coalescence: the role of local crystallographic texture
Energy Technology Data Exchange (ETDEWEB)
Caleyo, F.; Hallen, J. M.; Venegas, V. [ESIQIE, Instituto Politecnico Nacional, Mexico, (Mexico); Baudin, T. [Universite de Paris Sud, Orsay, (France)
2010-07-01
Hydrogen induced cracking (HIC) is a big concern in pipeline industry specialized in sour service. The strategies to improve HIC resistance of pipeline steel have not been completely efficient. This study investigated the role of grain orientation in the interaction and coalescence of non-coplanar HIC cracks through experimental analysis. HIC samples of pipeline steels (API 5L X46 and ASME-A106) were studied using automated electron backscatter diffraction (EBSD) and orientation imaging microscopy (OIM). The results showed that the microtexture can play a significant role in the coalescence of closely spaced non-coplanar HIC cracks. It was also found that the presence of cleavage planes and slip systems correctly oriented to the mixed-mode stresses can activate low-resistance transgranular paths along in which cracks can merge. It is demonstrated that crystallographic texture must be considered in developing predictive models for the study of the stepwise propagation of HIC cracking in pipeline steels.
International Nuclear Information System (INIS)
Adaixo, Ricardo; Morais-Cabral, João Henrique
2010-01-01
The N-terminal PAS domains from the eukaryotic EAG potassium channels are thought to have a regulatory function. Here the expression, purification, crystallization and preliminary crystallographic characterization of two of these domains are described. Per–Arnt–Sim (PAS) domains are ubiquitous in nature; they are ∼130-amino-acid protein domains that adopt a fairly conserved three-dimensional structure despite their low degree of sequence homology. These domains constitute the N-terminus or, less frequently, the C-terminus of a number of proteins, where they exert regulatory functions. PAS-containing proteins generally display two or more copies of this motif. In this work, the crystallization and preliminary analysis of the PAS domains of two eukaryotic potassium channels from the ether-à-go-go (EAG) family are reported
International Nuclear Information System (INIS)
Aguda, Adeleke Halilu; Sakwe, Amos Malle; Rask, Lars; Robinson, Robert Charles
2007-01-01
The crystallization and crystallographic data analysis of filamin repeats 14–16 are reported. Human filamin A is a 280 kDa protein involved in actin-filament cross-linking. It is structurally divided into an actin-binding headpiece (ABD) and a rod domain containing 24 immunoglobulin-like (Ig) repeats. A fragment of human filamin A (Ig repeats 14–16) was cloned and expressed in Escherichia coli and the purified protein was crystallized in 1.6 M ammonium sulfate, 2% PEG 1000 and 100 mM HEPES pH 7.5. The crystals diffracted to 1.95 Å and belong to space group P2 1 2 1 2 1 , with unit-cell parameters a = 50.63, b = 52.10, c = 98.46 Å, α = β = γ = 90°
Research on the phenomenon of graphitization. Crystallographic study - Study of bromine sorption
International Nuclear Information System (INIS)
Maire, Jacques
1967-01-01
This research thesis reports the study of the mechanism of graphitization of carbon by using X-ray diffraction analysis and the physical and chemical study of lamellar reactions between carbon and bromine. The author first presents generalities and results of preliminary studies (meaning of graphitization, presentation of the various carbon groups and classes), and then reports the study of the graphitization of compact carbons (soft carbons). More precisely, he reports the crystallographic study of partially graphitized carbons: methods and principles, experimental results and their analysis, discussion of the graphitization mechanism. In the next part, the author reports the study of bromine sorption on carbons: experimental method, isotherms of a natural graphite and of a graphitized carbon, structure of carbon-bromine complexes, isotherms of graphitizable carbons and of all other carbons, distribution of bromine layers in partially graphitized carbons, bromine sorption and Fermi level
International Nuclear Information System (INIS)
Hermida, J.D.; Pochettino, A.A.
1982-01-01
The theoretical fundaments of the Distribution Function of Crystalline Orientations (DFCO) are described and this method is compared with the usual description of the crystallographic texture by direct pole figures. Such function is applied to the study of a Zry-4 sample obtained from a tube belonging to a CANDU type fuel element. The DFCO is obtained from the pole figures (0002), (101-bar0) and (101-bar1). The results show the existence of six fundamental components of texture, which are enunciated below, in decreasing order of importance: (2-bar115) ; (3-bar128) ; (1-bar013) ; (2-bar114) ; (0001) ; (0001) . A much more complete view of the crystals' orientation state of such sample can be obtained by analyzing the weight and the distribution of the different components. (M.E.L.) [es
International Nuclear Information System (INIS)
Kowalinski, Eva; Bange, Gert; Wild, Klemens; Sinning, Irmgard
2007-01-01
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 1 2 1 2 or P4 3 2 1 2 and diffracted to a resolution of 1.6 Å
Influence of chemical composition in crystallographic texture Fe-Cr-Mo alloys
International Nuclear Information System (INIS)
Moura, L.B.; Guimaraes, R.F.
2010-01-01
The use of steels with higher contents of Mo in the oil industry has been an alternative to reduce the effect of naphthenic corrosion in refining units. The addition of Mo in Fe-Cr alloys in the same manner that increases resistance to corrosion naphthenic causes some difficulties such as difficulty of forming, welding and embrittlement. In this work, experimental ingots of Fe-Cr-Mo alloys (Cr - 9, 15 and 17%, Mo - 5, 7 and 9%) were melted in vacuum induction furnace and hot and cold rolled in a laboratory rolling mill. The influence of chemical composition on crystallographic texture of samples subjected to the same thermo-mechanical treatment was analyzed by x-ray diffraction. The results indicate that fiber (111) becomes more intense with increasing Mo and/or Cr contents. (author)
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
International Nuclear Information System (INIS)
Huynh, Frederick; Tan, Tien-Chye; Swaminathan, Kunchithapadam; Patel, Bharat K. C.
2004-01-01
The first crystallographic study of a sucrose phosphate synthase from H. orenii, an organism that is both thermophilic and halophilic, is reported. The protein crystal diffracts X-rays to 3.01 Å. This is the first report of the crystallization of a sucrose phosphate synthase (SPS; EC 2.4.1.14). It also constitutes the first study of a sucrose phosphate synthase from a non-photosynthetic thermohalophilic anaerobic bacterium, Halothermothrix orenii. The purified recombinant spsA protein has been crystallized in the monoclinic space group C2, with unit-cell parameters a = 154.2, b = 47.9, c = 72.3 Å, β = 103.16°, using the hanging-drop vapour-diffusion method. The crystal diffracts X-rays to a resolution limit of 3.01 Å. Heavy-metal and halide-soaking trials are currently in progress to solve the structure
Automating crystallographic structure solution and refinement of protein–ligand complexes
International Nuclear Information System (INIS)
Echols, Nathaniel; Moriarty, Nigel W.; Klei, Herbert E.; Afonine, Pavel V.; Bunkóczi, Gábor; Headd, Jeffrey J.; McCoy, Airlie J.; Oeffner, Robert D.; Read, Randy J.; Terwilliger, Thomas C.; Adams, Paul D.
2013-01-01
A software system for automated protein–ligand crystallography has been implemented in the Phenix suite. This significantly reduces the manual effort required in high-throughput crystallographic studies. High-throughput drug-discovery and mechanistic studies often require the determination of multiple related crystal structures that only differ in the bound ligands, point mutations in the protein sequence and minor conformational changes. If performed manually, solution and refinement requires extensive repetition of the same tasks for each structure. To accelerate this process and minimize manual effort, a pipeline encompassing all stages of ligand building and refinement, starting from integrated and scaled diffraction intensities, has been implemented in Phenix. The resulting system is able to successfully solve and refine large collections of structures in parallel without extensive user intervention prior to the final stages of model completion and validation
Influence of crystallographic orientation on the response of copper crystallites to nanoindentation
Energy Technology Data Exchange (ETDEWEB)
Korchuganov, Aleksandr V., E-mail: avkor@ispms.tsc.ru [Institute of Strength Physics and Materials Science SB RAS, Tomsk, 634055 (Russian Federation); Kryzhevich, Dmitrij S., E-mail: kryzhev@ispms.tsc.ru, E-mail: kost@ispms.tsc.ru; Zolnikov, Konstantin P., E-mail: kryzhev@ispms.tsc.ru, E-mail: kost@ispms.tsc.ru [Institute of Strength Physics and Materials Science SB RAS, Tomsk, 634055, Russia and National Research Tomsk State University, Tomsk, 634050 (Russian Federation); Psakhie, Sergey G., E-mail: sp@ispms.tsc.ru [Institute of Strength Physics and Materials Science SB RAS, Tomsk, 634055, Russia and National Research Tomsk Polytechnic University, Tomsk, 634050 (Russian Federation)
2014-11-14
Molecular dynamics simulation was performed to study the features of nucleation and development of plastic deformation in copper crystallites in nanoindentation with different crystallographic orientations of their loaded surface: (011), (001), and (111). Atomic interaction was described by a potential constructed in terms of the embedded atom method. It is shown that behavior of the crystallite reaction force correlates well with a change in the fraction of atoms involved in local structural rearrangements. The generation of local structural changes decreases the slope of the crystallite reaction force curve or results in an extremum due to internal stress relaxation. Analysis of structural changes in the material being indented demonstrates that the orientation of its loaded surface greatly affects the features of nucleation and development of plastic deformation.
Effects of crystallographic texture on stress-migration resistance in copper thin films
International Nuclear Information System (INIS)
Koike, J.; Wada, M.; Sanada, M.; Maruyama, K.
2002-01-01
The crystallographic texture of heat-treated Cu thin films and its effects on stress-migration resistance were studied as a function of film thickness within a range of 50-900 nm. All as-deposited films had (111) texture. After heat treatment at 723 K, texture transition from (111) to (100) was observed in films of thickness greater than 300 nm. The (111) texture films after heat treatment showed severe stress migration; in contrast, the (100) texture films showed no noticeable stress migration. The observed stress-migration resistance in the (100) texture films can be attributed to the absence of twins and to lower thermal stress as compared with the (111) texture films
Spectroscopic and crystallographic studies of YAG:Pr4+ single crystals
International Nuclear Information System (INIS)
Pawlak, D.; Frukacz, Z.; Mierczyk, Z.; Suchocki, A.; Zachara, J.
1998-01-01
Y 3 Al 5 O 12 single crystals doped with praseodymium and magnesium ions have been prepared. The reversible color change of this crystal is observed when annealing in oxidizing or reducing atmospheres. The change is ascribed to the formation of Pr 4+ in the as-grown crystal, caused by the second dopant, Mg 2+ . The absorption spectra of YAG:Pr,Mg in the range 200-1100 nm, as grown and annealed in air and H 2 /N 2 atmosphere, are presented and discussed. Additional broad absorption bands are observed for the as-grown crystals and those annealed in oxidizing atmosphere. Crystallographic investigations of the original crystal and after annealing in a reducing atmosphere as described above, show no distinct structural differences. A redox mechanism is proposed to explain the color change during annealing. (orig.)
International Nuclear Information System (INIS)
Teixeira, S.R.
1981-01-01
The structural behavior of UO 2 sintered plates was studied as a function of temperature by X-ray diffractometry. All the experiments were carried out under an inert atmosphere with low oxygen content (approximated 140 ppm). The thermal expansion coefficient of UO 2 05 was found to be 10,5 x 10 - 6 0 C - 1 for temperatures above 165 0 C. Structural transformations during oxidation were observed at 170,235 and 275 0 C. The isothermal oxidation of UO 2 to U 3 O 7 follows a parabolic form and the diffusion of oxygen through the product layer U 4 O 9 is the mechanism controlling the oxidation rate. The phases observed were UO 2 (cubic) - U 4 O 9 (cubic) - U 3 O 7 (tetragonal). Activation energies of oxidation were found for different crystallographic planes (hkl). From this one can conclude that there is a preferential occupation of interstitial oxygen within the UO 2 structure. (Author) [pt
International Nuclear Information System (INIS)
Gong, Liping; Xiao, Yi; Liu, Qiang; Li, Sumei; Zhang, Changsheng; Liu, Jinsong
2010-01-01
The recombinant glycosyltransferase ElaGT from the elaiophylin-producing marine Streptomyces sp. SCSIO 01934 has been overexpressed in E. coli, purified and crystallized. Diffraction data were collected to 2.9 Å resolution. ElaGT is a glycosyltransferase from a marine Streptomyces species that is involved in the biosynthesis of elaiophylin. Here, the molecular cloning, protein expression and purification, preliminary crystallization and crystallographic characterization of ElaGT are reported. The rod-shaped crystals belonged to space group P2 1 22, with unit-cell parameters a = 66.7, b = 131.7, c = 224.6 Å, α = 90, β = 90, γ = 90°. Data were collected to 2.9 Å resolution. A preliminary molecular-replacement solution implied the presence of two ElaGT molecules in the asymmetric unit
Initial crystallographic studies of a small heat-shock protein from Xylella fastidiosa
International Nuclear Information System (INIS)
Tada, Susely F. S.; Saraiva, Antonio Marcos; Lorite, Gabriela S.; Rosselli-Murai, Luciana K.; Pelloso, Alexandre César; Santos, Marcelo Leite dos; Trivella, Daniela B. B.; Cotta, Mônica A.; Souza, Anete Pereira de; Aparicio, Ricardo
2012-01-01
Initial crystallographic studies of the X. fastidiosa small heat-shock protein HSP17.9 are reported. The ORF XF2234 in the Xylella fastidiosa genome was identified as encoding a small heat-shock protein of 17.9 kDa (HSP17.9). HSP17.9 was found as one of the proteins that are induced during X. fastidiosa proliferation and infection in citrus culture. Recombinant HSP17.9 was crystallized and surface atomic force microscopy experiments were conducted with the aim of better characterizing the HSP17.9 crystals. X-ray diffraction data were collected at 2.7 Å resolution. The crystal belonged to space group P4 3 22, with unit-cell parameters a = 68.90, b = 68.90, c = 72.51 Å, and is the first small heat-shock protein to crystallize in this space group
International Nuclear Information System (INIS)
Adler, P.H.; Olson, G.B.
1986-01-01
Determination of invariant-plane strain crystallographic solutions for martensitic transformation between the FCC δ and monoclinic α phases in plutonium alloys, using three possible lattice correspondences and 53 possible lattice-invariant shear systems, identifies the most probable δ-α lattice correspondence. The operative lattice-invariant shear systems are predicted by comparison of both shape strain magnitudes and computed interfacial energies. For δ → α transformation twinning on (001) [100]/sub α/ is favored, giving a (.817, .538, .208)/sub δ/ habit and a [.947, .269, .174]/sub δ/ shape strain of magnitude m 1 = .324. The α → δ transformation favors slip on (111) [101]/sub δ/, giving a (.255, .844, .471)/sub α/ habit and [.822, .466, .355]/sub α/ shape strain of magnitude m 1 = .417
Pezzotti, Giuseppe; Zhu, Wenliang; Boffelli, Marco; Adachi, Tetsuya; Ichioka, Hiroaki; Yamamoto, Toshiro; Marunaka, Yoshinori; Kanamura, Narisato
2015-05-01
The Raman spectroscopic method has quantitatively been applied to the analysis of local crystallographic orientation in both single-crystal hydroxyapatite and human teeth. Raman selection rules for all the vibrational modes of the hexagonal structure were expanded into explicit functions of Euler angles in space and six Raman tensor elements (RTE). A theoretical treatment has also been put forward according to the orientation distribution function (ODF) formalism, which allows one to resolve the statistical orientation patterns of the nm-sized hydroxyapatite crystallite comprised in the Raman microprobe. Close-form solutions could be obtained for the Euler angles and their statistical distributions resolved with respect to the direction of the average texture axis. Polarized Raman spectra from single-crystalline hydroxyapatite and textured polycrystalline (teeth enamel) samples were compared, and a validation of the proposed Raman method could be obtained through confirming the agreement between RTE values obtained from different samples.
International Nuclear Information System (INIS)
Gupta, Pankaj; Gaur, Vineet; Salunke, Dinakar M.
2008-01-01
A 2S albumin from L. culinaris was purified and crystallized and preliminary crystallographic studies were carried out. Lens culinaris (lentil) is a widely consumed high-protein-content leguminous crop. A 2S albumin protein (26.5 kDa) has been identified using NH 2 -terminal sequencing from a 90% ammonium sulfate saturation fraction of total L. culinaris seed protein extract. The NH 2 -terminal sequence shows very high homology to PA2, an allergy-related protein from Pisum sativum. The 2S albumin protein was purified using a combination of size-exclusion and ion-exchange chromatography. Crystals of the 2S seed albumin obtained using the hanging-drop vapour-diffusion method diffracted to 2.5 Å resolution and were indexed in space group P4 1 (or P4 3 ), with unit-cell parameters a = b = 78.6, c = 135.2 Å
International Nuclear Information System (INIS)
Gaur, Vineet; Sethi, Dhruv K.; Salunke, Dinakar M.
2007-01-01
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 1 (or P4 3 ), with unit-cell parameters a = b = 150.7, c = 164.9 Å
Laterally constrained inversion for CSAMT data interpretation
Wang, Ruo; Yin, Changchun; Wang, Miaoyue; Di, Qingyun
2015-10-01
Laterally constrained inversion (LCI) has been successfully applied to the inversion of dc resistivity, TEM and airborne EM data. However, it hasn't been yet applied to the interpretation of controlled-source audio-frequency magnetotelluric (CSAMT) data. In this paper, we apply the LCI method for CSAMT data inversion by preconditioning the Jacobian matrix. We apply a weighting matrix to Jacobian to balance the sensitivity of model parameters, so that the resolution with respect to different model parameters becomes more uniform. Numerical experiments confirm that this can improve the convergence of the inversion. We first invert a synthetic dataset with and without noise to investigate the effect of LCI applications to CSAMT data, for the noise free data, the results show that the LCI method can recover the true model better compared to the traditional single-station inversion; and for the noisy data, the true model is recovered even with a noise level of 8%, indicating that LCI inversions are to some extent noise insensitive. Then, we re-invert two CSAMT datasets collected respectively in a watershed and a coal mine area in Northern China and compare our results with those from previous inversions. The comparison with the previous inversion in a coal mine shows that LCI method delivers smoother layer interfaces that well correlate to seismic data, while comparison with a global searching algorithm of simulated annealing (SA) in a watershed shows that though both methods deliver very similar good results, however, LCI algorithm presented in this paper runs much faster. The inversion results for the coal mine CSAMT survey show that a conductive water-bearing zone that was not revealed by the previous inversions has been identified by the LCI. This further demonstrates that the method presented in this paper works for CSAMT data inversion.
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
International Nuclear Information System (INIS)
Wikman, Linnea E. K.; Krasotkina, Julya; Kuchumova, Anastasia; Sokolov, Nikolay N.; Papageorgiou, Anastassios C.
2005-01-01
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 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 −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 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
Macromolecular crystallographic results obtained using a 2048x2048 CCD detector at CHESS
International Nuclear Information System (INIS)
Thiel, D.J.; Ealick, S.E.; Tate, M.W.; Gruner, S.M.; Eikenberry, E.F.
1996-01-01
We present results of macromolecular crystallographic experiments performed at the Cornell High Energy Synchrotron Source (CHESS) with a new CCD-based detector. This detector, installed in January 1995, complements a 1024x1024 CCD detector that has been in continuous operation at CHESS since December 1993. The new detector is based on a 4-port, 2048x2048 pixel CCD that is directly coupled to a Gd 2 O 2 S:Tb phosphor by a 3:1 tapered fiber optic. The active area of the phosphor is a square 82 mm on an edge. The readout time is 7 seconds. In the standard mode of operation, the pixel size at the active area is 41 μm on the edge leading to the capability of resolving approximately 200 orders of diffraction across the detector face. The detector also operates in a 1024x1024 mode in which the pixel size is electronically increased by a factor of 4 in area resulting in smaller data files and faster detector readout but at the expense of spatial resolution. Most of the data that has been collected by this detector has been collected in this mode. Dozens of data sets have been collected by many experimenters using this detector at CHESS during the four month period from its installation until the start of the six-month down period of the storage ring. The capabilities of the detector will be illustrated with results from various crystallographic measurements including experiments in which the recorded diffraction patterns extend in resolution as far as 1 A. The results demonstrate that this detector is capable of collecting data of quality at least equal to that of imaging plates but, in many circumstances, with much greater beamline efficiency. copyright 1996 American Institute of Physics
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.
International Nuclear Information System (INIS)
Oyenarte, Iker; Majtan, Tomas; Ereño, June; Corral-Rodríguez, María Angeles; Kraus, Jan P.; Martínez-Cruz, Luis Alfonso
2012-01-01
This article describes the crystallization and preliminary crystallographic analysis of a protein construct (hCBS 516–525 ) that contains the full-length cystathionine β-synthase from Homo sapiens (hCBS) and just lacks amino-acid residues 516–525. Human cystathionine β-synthase (CBS) is a pyridoxal-5′-phosphate-dependent hemeprotein, whose catalytic activity is regulated by S-adenosylmethionine. CBS catalyzes the β-replacement reaction of homocysteine (Hcy) with serine to yield cystathionine. CBS is a key regulator of plasma levels of the thrombogenic Hcy and deficiency in CBS is the single most common cause of homocystinuria, an inherited metabolic disorder of sulfur amino acids. The properties of CBS enzymes, such as domain organization, oligomerization degree or regulatory mechanisms, are not conserved across the eukaryotes. The current body of knowledge is insufficient to understand these differences and their impact on CBS function and physiology. To overcome this deficiency, we have addressed the crystallization and preliminary crystallographic analysis of a protein construct (hCBS 516–525 ) that contains the full-length CBS from Homo sapiens (hCBS) and just lacks amino-acid residues 516–525, which are located in a disordered loop. The human enzyme yielded crystals belonging to space group I222, with unit-cell parameters a = 124.98, b = 136.33, c = 169.83 Å and diffracting X-rays to a resolution of 3.0 Å. The crystal structure appears to contain two molecules in the asymmetric unit which presumably correspond to a dimeric form of the enzyme
Energy Technology Data Exchange (ETDEWEB)
Pharr, M.; Katoh, Y.; Bei, H.
2006-01-01
Along with other desirable properties, the ability of silicon carbide (SiC) to retain high strength after elevated temperature exposures to neutron irradiation renders it potentially applicable in fusion and advanced fission reactors. However, properties of the material such as room temperature fracture toughness must be thoroughly characterized prior to such practical applications. The objective of this work is to investigate the dependence of fracture toughness on crystallographic orientation for single-crystalline β-SiC. X-ray diffraction was first performed on the samples to determine the orientation of the crystal. Nanoindentation was used to determine a hardness of 39.1 and 35.2 GPa and elastic modulus of 474 and 446 GPa for the single-crystalline and polycrystalline samples, respectively. Additionally, crack lengths and indentation diagonals were measured via a Vickers micro-hardness indenter under a load of 100 gf for different crystallographic orientations with indentation diagonals aligned along fundamental cleavage planes. Upon examination of propagation direction of cracks, the cracks usually did not initiate and propagate from the corners of the indentation where the stresses are concentrated but instead from the indentation sides. Such cracks clearly moved along the {1 1 0} family of planes (previously determined to be preferred cleavage plane), demonstrating that the fracture toughness of SiC is comparatively so much lower along this set of planes that the lower energy required to cleave along this plane overpowers the stress-concentration at indentation corners. Additionally, fracture toughness in the <1 1 0> direction was 1.84 MPa·m1/2, lower than the 3.46 MPa·m1/2 measured for polycrystalline SiC (which can serve as an average of a spectrum of orientations), further demonstrating that single-crystalline β-SiC has a strong fracture toughness anisotropy.
International Nuclear Information System (INIS)
Li, Kun-Dar
2014-01-01
Highlights: •We model the faceted precipitates formation by post-implantation annealing. •The anisotropic interfacial energy and diffusion kinetics play crucial roles. •The evolutions of faceted precipitates, including Ostwald ripening, are revealed. •The mechanism of the nucleation and growth is based on the atomic diffusion. •The effects of ion dose and crystallographic symmetry are also investigated. -- Abstract: Thermal annealing is one of the most common techniques to synthesize embedded precipitates by ion implantation process. In this study, an anisotropic phase field model is presented to investigate the effects of ion dose and crystallographic symmetry on the morphological formation and evolution of embedded precipitates during post-implantation thermal annealing process. This theoretical model provides an efficient numerical approach to understand the phenomenon of faceted precipitates formation by ion implantation. As a theoretical analysis, the interfacial energy and diffusion kinetics play prominent roles in the mechanism of atomic diffusion for the precipitates formation. With a low ion dose, faceted precipitates are developed by virtue of the anisotropic interfacial energy. As an increase of ion dose, connected precipitates with crystallographic characters on the edge are appeared. For a high ion dose, labyrinth-like nanostructures of precipitates are produced and the characteristic morphology of crystallographic symmetry becomes faint. These simulation results for the morphological evolutions of embedded precipitates by ion implantation are corresponded with many experimental observations in the literatures. The quantitative analyses of the simulations are also well described the consequence of precipitates formation under different conditions
Wallace, Nathan D; Ceguerra, Anna V; Breen, Andrew J; Ringer, Simon P
2018-06-01
Atom probe tomography is a powerful microscopy technique capable of reconstructing the 3D position and chemical identity of millions of atoms within engineering materials, at the atomic level. Crystallographic information contained within the data is particularly valuable for the purposes of reconstruction calibration and grain boundary analysis. Typically, analysing this data is a manual, time-consuming and error prone process. In many cases, the crystallographic signal is so weak that it is difficult to detect at all. In this study, a new automated signal processing methodology is demonstrated. We use the affine properties of the detector coordinate space, or the 'detector stack', as the basis for our calculations. The methodological framework and the visualisation tools are shown to be superior to the standard method of crystallographic pole visualisation directly from field evaporation images and there is no requirement for iterations between a full real-space initial tomographic reconstruction and the detector stack. The mapping approaches are demonstrated for aluminium, tungsten, magnesium and molybdenum. Implications for reconstruction calibration, accuracy of crystallographic measurements, reliability and repeatability are discussed. Copyright © 2018 Elsevier B.V. All rights reserved.
DEFF Research Database (Denmark)
Zhang, Zhenbo; Pantleon, Wolfgang
2017-01-01
Oxide nanoparticles are quintessential for ensuring the extraordinary properties of oxide dispersion strengthened (ODS) steels. In this study, the crystallographic structure of oxide nanoparticles, and their interface with the ferritic steel matrix in an Al-alloyed ODS steel, i.e. PM2000, were...
Inverse problem in radionuclide transport
International Nuclear Information System (INIS)
Yu, C.
1988-01-01
The disposal of radioactive waste must comply with the performance objectives set forth in 10 CFR 61 for low-level waste (LLW) and 10 CFR 60 for high-level waste (HLW). To determine probable compliance, the proposed disposal system can be modeled to predict its performance. One of the difficulties encountered in such a study is modeling the migration of radionuclides through a complex geologic medium for the long term. Although many radionuclide transport models exist in the literature, the accuracy of the model prediction is highly dependent on the model parameters used. The problem of using known parameters in a radionuclide transport model to predict radionuclide concentrations is a direct problem (DP); whereas the reverse of DP, i.e., the parameter identification problem of determining model parameters from known radionuclide concentrations, is called the inverse problem (IP). In this study, a procedure to solve IP is tested, using the regression technique. Several nonlinear regression programs are examined, and the best one is recommended. 13 refs., 1 tab
Inversion based on computational simulations
International Nuclear Information System (INIS)
Hanson, K.M.; Cunningham, G.S.; Saquib, S.S.
1998-01-01
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
MODEL SELECTION FOR SPECTROPOLARIMETRIC INVERSIONS
International Nuclear Information System (INIS)
Asensio Ramos, A.; Manso Sainz, R.; Martínez González, M. J.; Socas-Navarro, H.; Viticchié, B.; Orozco Suárez, D.
2012-01-01
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 transport theory of photoacoustics
International Nuclear Information System (INIS)
Bal, Guillaume; Jollivet, Alexandre; Jugnon, Vincent
2010-01-01
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 photons, such as the anisotropy coefficient g(x) in a Henyey–Greenstein phase function model. Finally, we derive stability estimates for the reconstructions
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 Problems and Uncertainty Quantification
Litvinenko, Alexander; Matthies, Hermann G.
2014-01-01
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 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.
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...
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
Abel inverse transformation applied to plasma diagnostics
International Nuclear Information System (INIS)
Zhu Shiyao
1987-01-01
Two methods of Abel inverse transformation are applied to two different test profiles. The effects of random errors of input data, position uncertainty and number of points of input data on the accuracy of inverse transformation have been studied. The two methods are compared in each other
International Nuclear Information System (INIS)
Santos, Hamilta de Oliveira
1999-01-01
The aim of the present study is the microstructural and crystallographic orientation of Fe-3%Si steel. The silicon steel shows good electrical properties and it is used in the nuclear and electrical power fields. The studied steel was supplied by Cia. Acos Especiais Itabira S/A - ACESITA. The material was received in the hot compressed condition, in one or two passes. The hot compressing temperatures used were 900, 1000 and 1100 deg C with soaking times ranging from 32 to 470 s. The material preferential crystallographic orientation was evaluated in every grain of the samples. The characterization techniques used were: scanning electron microscopy (SEM) using the etch pit method; X ray diffraction using the Laue back-reflection method; orientation imaging microscopy (OIM). Microstructural characterization in terms of grain size measurement and mean number of grains in the sample were also undertaken. The Laue method was found an easy technique to access crystallographic orientation of this work polycrystalline samples 2.5 mm average grain size. This was due to the inability to focus the X-rays on a single grain of the material. The scanning electron microscopy showed microcavities left by the etch pit method, which allowed the observation of the crystallographic orientation of each grain from the samples. No conclusive grain crystallographic orientation was possible to obtain by the OIM technique due to the non-existing rolling direction. A more extensive work with the OIM technique must be undertaken on the Fe-3%Si with oriented grains and non oriented grains. (author)
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.
Stochastic Gabor reflectivity and acoustic impedance inversion
Hariri Naghadeh, Diako; Morley, Christopher Keith; Ferguson, Angus John
2018-02-01
To delineate subsurface lithology to estimate petrophysical properties of a reservoir, it is possible to use acoustic impedance (AI) which is the result of seismic inversion. To change amplitude to AI, removal of wavelet effects from the seismic signal in order to get a reflection series, and subsequently transforming those reflections to AI, is vital. To carry out seismic inversion correctly it is important to not assume that the seismic signal is stationary. However, all stationary deconvolution methods are designed following that assumption. To increase temporal resolution and interpretation ability, amplitude compensation and phase correction are inevitable. Those are pitfalls of stationary reflectivity inversion. Although stationary reflectivity inversion methods are trying to estimate reflectivity series, because of incorrect assumptions their estimations will not be correct, but may be useful. Trying to convert those reflection series to AI, also merging with the low frequency initial model, can help us. The aim of this study was to apply non-stationary deconvolution to eliminate time variant wavelet effects from the signal and to convert the estimated reflection series to the absolute AI by getting bias from well logs. To carry out this aim, stochastic Gabor inversion in the time domain was used. The Gabor transform derived the signal’s time-frequency analysis and estimated wavelet properties from different windows. Dealing with different time windows gave an ability to create a time-variant kernel matrix, which was used to remove matrix effects from seismic data. The result was a reflection series that does not follow the stationary assumption. The subsequent step was to convert those reflections to AI using well information. Synthetic and real data sets were used to show the ability of the introduced method. The results highlight that the time cost to get seismic inversion is negligible related to general Gabor inversion in the frequency domain. Also
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.
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.
1,4-Bis(4-chlorophenylseleno)-2,5-dimethoxybenzene
DEFF Research Database (Denmark)
Sørensen, Henning Osholm; Stuhr-Hansen, Nicolai
2009-01-01
The title compound, C20H16Cl2O2Se2, utilizes the symmetry of the crystallographic inversion center. Molecular chains are formed through symmetric C-H center dot center dot center dot Cl interactions around inversion centers, mimicking the commonly observed symmetric hydrogen-bonded dimer pattern...
Developments in inverse photoemission spectroscopy
International Nuclear Information System (INIS)
Sheils, W.; Leckey, R.C.G.; Riley, J.D.
1996-01-01
In the 1950's and 1960's, Photoemission Spectroscopy (PES) established itself as the major technique for the study of the occupied electronic energy levels of solids. During this period the field divided into two branches: X-ray Photoemission Spectroscopy (XPS) for photon energies greater than ∼l000eV, and Ultra-violet Photoemission Spectroscopy (UPS) for photon energies below ∼100eV. By the 1970's XPS and UPS had become mature techniques. Like XPS, BIS (at x-ray energies) does not have the momentum-resolving ability of UPS that has contributed much to the understanding of the occupied band structures of solids. BIS moved into a new energy regime in 1977 when Dose employed a Geiger-Mueller tube to obtain density of unoccupied states data from a tantalum sample at a photon energy of ∼9.7eV. At similar energies, the technique has since become known as Inverse Photoemission Spectroscopy (IPS), in acknowledgment of its complementary relationship to UPS and to distinguish it from the higher energy BIS. Drawing on decades of UPS expertise, IPS has quickly moved into areas of interest where UPS has been applied; metals, semiconductors, layer compounds, adsorbates, ferromagnets, and superconductors. At La Trobe University an IPS facility has been constructed. This presentation reports on developments in the experimental and analytical techniques of IPS that have been made there. The results of a study of the unoccupied bulk and surface bands of GaAs are presented
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
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
A Joint Method of Envelope Inversion Combined with Hybrid-domain Full Waveform Inversion
CUI, C.; Hou, W.
2017-12-01
Full waveform inversion (FWI) aims to construct high-precision subsurface models by fully using the information in seismic records, including amplitude, travel time, phase and so on. However, high non-linearity and the absence of low frequency information in seismic data lead to the well-known cycle skipping problem and make inversion easily fall into local minima. In addition, those 3D inversion methods that are based on acoustic approximation ignore the elastic effects in real seismic field, and make inversion harder. As a result, the accuracy of final inversion results highly relies on the quality of initial model. In order to improve stability and quality of inversion results, multi-scale inversion that reconstructs subsurface model from low to high frequency are applied. But, the absence of very low frequencies (time domain and inversion in the frequency domain. To accelerate the inversion, we adopt CPU/GPU heterogeneous computing techniques. There were two levels of parallelism. In the first level, the inversion tasks are decomposed and assigned to each computation node by shot number. In the second level, GPU multithreaded programming is used for the computation tasks in each node, including forward modeling, envelope extraction, DFT (discrete Fourier transform) calculation and gradients calculation. Numerical tests demonstrated that the combined envelope inversion + hybrid-domain FWI could obtain much faithful and accurate result than conventional hybrid-domain FWI. The CPU/GPU heterogeneous parallel computation could improve the performance speed.
Convex blind image deconvolution with inverse filtering
Lv, Xiao-Guang; Li, Fang; Zeng, Tieyong
2018-03-01
Blind image deconvolution is the process of estimating both the original image and the blur kernel from the degraded image with only partial or no information about degradation and the imaging system. It is a bilinear ill-posed inverse problem corresponding to the direct problem of convolution. Regularization methods are used to handle the ill-posedness of blind deconvolution and get meaningful solutions. In this paper, we investigate a convex regularized inverse filtering method for blind deconvolution of images. We assume that the support region of the blur object is known, as has been done in a few existing works. By studying the inverse filters of signal and image restoration problems, we observe the oscillation structure of the inverse filters. Inspired by the oscillation structure of the inverse filters, we propose to use the star norm to regularize the inverse filter. Meanwhile, we use the total variation to regularize the resulting image obtained by convolving the inverse filter with the degraded image. The proposed minimization model is shown to be convex. We employ the first-order primal-dual method for the solution of the proposed minimization model. Numerical examples for blind image restoration are given to show that the proposed method outperforms some existing methods in terms of peak signal-to-noise ratio (PSNR), structural similarity (SSIM), visual quality and time consumption.
Support minimized inversion of acoustic and elastic wave scattering
International Nuclear Information System (INIS)
Safaeinili, A.
1994-01-01
This report discusses the following topics on support minimized inversion of acoustic and elastic wave scattering: Minimum support inversion; forward modelling of elastodynamic wave scattering; minimum support linearized acoustic inversion; support minimized nonlinear acoustic inversion without absolute phase; and support minimized nonlinear elastic inversion
Protein crystal growth studies at the Center for Macromolecular Crystallography
International Nuclear Information System (INIS)
DeLucas, Lawrence J.; Long, Marianna M.; Moore, Karen M.; Harrington, Michael; McDonald, William T.; Smith, Craig D.; Bray, Terry; Lewis, Johanna; Crysel, William B.; Weise, Lance D.
2000-01-01
The Center for Macromolecular Crystallography (CMC) has been involved in fundamental studies of protein crystal growth (PCG) in microgravity and in our earth-based laboratories. A large group of co-investigators from academia and industry participated in these experiments by providing protein samples and by performing the x-ray crystallographic analysis. These studies have clearly demonstrated the usefulness of a microgravity environment for enhancing the quality and size of protein crystals. Review of the vapor diffusion (VDA) PCG results from nineteen space shuttle missions is given in this paper
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...
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
Al-Jabr, Haytham M.
The effects of microstructure and crystallographic texture in four commercially-produced API X70 pipeline steels and their relation to planar anisotropy of toughness and delamination were evaluated. The experimental steels were processed through either a hot strip mill, a Steckel mill, or a compact strip mill. Different processing routes were selected to obtain plates with potential variations in the microstructure and anisotropic characteristics. Tensile and Charpy impact testing were used to evaluate the mechanical properties in three orientations: longitudinal (L), transverse (T) and diagonal (D) with respect to the rolling direction to evaluate mechanical property anisotropy. The yield and tensile strengths were higher in the T orientation and toughness was lower in the D orientation for all plates. Delamination was observed in some of the ductile fracture surfaces of the impact samples. To further study the splitting behavior and effects on impact toughness, a modified impact test (MCVN) specimen with side grooves was designed to intensify induced stresses parallel to the notch root and thus facilitate evaluation of delamination. Scanning electron microscopy combined with electron backscattered diffraction (EBSD) were used to evaluate the grain size, microstructural constituents, and crystallographic texture to determine the factors leading to delamination and the anisotropy in toughness. The ferrite grain size is mainly responsible for the differences in DBTTs between the L and T orientations. The higher DBTT in the D orientation observed in pipeline steels is attributed to crystallographic texture. The higher DBTT in the D direction is due to the higher volume fraction of grains having their {100} planes parallel or close to the primary fracture plane for the D orientation. An equation based on a new "brittleness parameter," based on an assessment of grain orientations based on EBSD data, was developed to predict the changes in DBTTs with respect to sample
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.
Inverse problems in the Bayesian framework
International Nuclear Information System (INIS)
Calvetti, Daniela; Somersalo, Erkki; Kaipio, Jari P
2014-01-01
The history of Bayesian methods dates back to the original works of Reverend Thomas Bayes and Pierre-Simon Laplace: the former laid down some of the basic principles on inverse probability in his classic article ‘An essay towards solving a problem in the doctrine of chances’ that was read posthumously in the Royal Society in 1763. Laplace, on the other hand, in his ‘Memoirs on inverse probability’ of 1774 developed the idea of updating beliefs and wrote down the celebrated Bayes’ formula in the form we know today. Although not identified yet as a framework for investigating inverse problems, Laplace used the formalism very much in the spirit it is used today in the context of inverse problems, e.g., in his study of the distribution of comets. With the evolution of computational tools, Bayesian methods have become increasingly popular in all fields of human knowledge in which conclusions need to be drawn based on incomplete and noisy data. Needless to say, inverse problems, almost by definition, fall into this category. Systematic work for developing a Bayesian inverse problem framework can arguably be traced back to the 1980s, (the original first edition being published by Elsevier in 1987), although articles on Bayesian methodology applied to inverse problems, in particular in geophysics, had appeared much earlier. Today, as testified by the articles in this special issue, the Bayesian methodology as a framework for considering inverse problems has gained a lot of popularity, and it has integrated very successfully with many traditional inverse problems ideas and techniques, providing novel ways to interpret and implement traditional procedures in numerical analysis, computational statistics, signal analysis and data assimilation. The range of applications where the Bayesian framework has been fundamental goes from geophysics, engineering and imaging to astronomy, life sciences and economy, and continues to grow. There is no question that Bayesian
NLSE: Parameter-Based Inversion Algorithm
Sabbagh, Harold A.; Murphy, R. Kim; Sabbagh, Elias H.; Aldrin, John C.; Knopp, Jeremy S.
Chapter 11 introduced us to the notion of an inverse problem and gave us some examples of the value of this idea to the solution of realistic industrial problems. The basic inversion algorithm described in Chap. 11 was based upon the Gauss-Newton theory of nonlinear least-squares estimation and is called NLSE in this book. In this chapter we will develop the mathematical background of this theory more fully, because this algorithm will be the foundation of inverse methods and their applications during the remainder of this book. We hope, thereby, to introduce the reader to the application of sophisticated mathematical concepts to engineering practice without introducing excessive mathematical sophistication.
Inverse problems for the Boussinesq system
International Nuclear Information System (INIS)
Fan, Jishan; Jiang, Yu; Nakamura, Gen
2009-01-01
We obtain two results on inverse problems for a 2D Boussinesq system. One is that we prove the Lipschitz stability for the inverse source problem of identifying a time-independent external force in the system with observation data in an arbitrary sub-domain over a time interval of the velocity and the data of velocity and temperature at a fixed positive time t 0 > 0 over the whole spatial domain. The other one is that we prove a conditional stability estimate for an inverse problem of identifying the two initial conditions with a single observation on a sub-domain
Population inversion in a stationary recombining plasma
International Nuclear Information System (INIS)
Otsuka, M.
1980-01-01
Population inversion, which occurs in a recombining plasma when a stationary He plasma is brought into contact with a neutral gas, is examined. With hydrogen as a contact gas, noticeable inversion between low-lying levels of H as been found. The overpopulation density is of the order of 10 8 cm -3 , which is much higher then that (approx. =10 5 cm -3 ) obtained previously with He as a contact gas. Relations between these experimental results and the conditions for population inversion are discussed with the CR model
Inverse Raman effect: applications and detection techniques
International Nuclear Information System (INIS)
Hughes, L.J. Jr.
1980-08-01
The processes underlying the inverse Raman effect are qualitatively described by comparing it to the more familiar phenomena of conventional and stimulated Raman scattering. An experession is derived for the inverse Raman absorption coefficient, and its relationship to the stimulated Raman gain is obtained. The power requirements of the two fields are examined qualitatively and quantitatively. The assumption that the inverse Raman absorption coefficient is constant over the interaction length is examined. Advantages of the technique are discussed and a brief survey of reported studies is presented
Inverse Raman effect: applications and detection techniques
Energy Technology Data Exchange (ETDEWEB)
Hughes, L.J. Jr.
1980-08-01
The processes underlying the inverse Raman effect are qualitatively described by comparing it to the more familiar phenomena of conventional and stimulated Raman scattering. An experession is derived for the inverse Raman absorption coefficient, and its relationship to the stimulated Raman gain is obtained. The power requirements of the two fields are examined qualitatively and quantitatively. The assumption that the inverse Raman absorption coefficient is constant over the interaction length is examined. Advantages of the technique are discussed and a brief survey of reported studies is presented.
Multiparameter Optimization for Electromagnetic Inversion Problem
Directory of Open Access Journals (Sweden)
M. Elkattan
2017-10-01
Full Text Available Electromagnetic (EM methods have been extensively used in geophysical investigations such as mineral and hydrocarbon exploration as well as in geological mapping and structural studies. In this paper, we developed an inversion methodology for Electromagnetic data to determine physical parameters of a set of horizontal layers. We conducted Forward model using transmission line method. In the inversion part, we solved multi parameter optimization problem where, the parameters are conductivity, dielectric constant, and permeability of each layer. The optimization problem was solved by simulated annealing approach. The inversion methodology was tested using a set of models representing common geological formations.
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.
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
Crystallographic features of poly(vinylidene fluoride) film upon an attractive substrate of KBr.
Huang, Rui; Wang, Gang; Guo, Shuo; Wang, Ke; Fu, Qiang
2017-10-18
Among all the polymorphs of poly(vinylidene fluoride) (PVDF), the polar γ-form possesses the highest melting point and electrical breakdown strength as well as the strongest solvent and irradiation resistance, which are beneficial for the durability of PVDF products. Since the γ-form is neither kinetically favorable nor the most thermodynamically stable, it is still difficult to attain the exclusive γ-polymorph, particularly in the case of neat PVDF. In this study, the melt isothermal crystallization of PVDF films was carried out between two KBr wafers. Owing to the characteristics of KBr wafer, including no IR absorbance and high optical transmittance, the crystallographic features originating from the KBr substrate can be conveniently elucidated through the in situ inspected techniques of FTIR and PLM. The KBr wafers significantly accelerated the crystallization kinetics of α-crystals, and then readily triggered the solid-state α- to γ-transformation of the pre-formed α-spherulites, resulting in a 10 μm-thick, neat PVDF film with an absolute crystallinity of 35% and a relative γ fraction as high as 94%. When the film thickness was increased to 40 μm, the crystallization rate of the α-form was still rapid, but the solid-state transformation was not appreciable. These interesting crystallographic phenomena are attributed to the existence of ion-dipole interaction between the -CF 2 or -CH 2 of PVDF chains and the surface of KBr wafer. Unlike most traditional substrate-dominated crystallizations that prevail in a surface epitaxy manner, in which the target films are of ultra-thin thickness (of the order of 10 nm), the ion-dipole interaction promotes the effective thickness to a ten micron level, which enables its production and application at scalable level. Moreover, the triggering of α- to γ-transformation via external fields could be an alternative for achieving the γ-dominant PVDF products, particularly when the introduction of external additives is
Center for Adaptive Optics | Center
Astronomy, UCSC's CfAO and ISEE, and Maui Community College, runs education and internship programs in / Jacobs Retina Center Department of Psychology University of California, San Francisco Department of University School of Optometry Maui Community College Maui Community College Space Grant Program Montana
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...
Parametric optimization of inverse trapezoid oleophobic surfaces
DEFF Research Database (Denmark)
Cavalli, Andrea; Bøggild, Peter; Okkels, Fridolin
2012-01-01
In this paper, we introduce a comprehensive and versatile approach to the parametric shape optimization of oleophobic surfaces. We evaluate the performance of inverse trapezoid microstructures in terms of three objective parameters: apparent contact angle, maximum sustainable hydrostatic pressure...
An inverse method for radiation transport
Energy Technology Data Exchange (ETDEWEB)
Favorite, J. A. (Jeffrey A.); Sanchez, R. (Richard)
2004-01-01
Adjoint functions have been used with forward functions to compute gradients in implicit (iterative) solution methods for inverse problems in optical tomography, geoscience, thermal science, and other fields, but only once has this approach been used for inverse solutions to the Boltzmann transport equation. In this paper, this approach is used to develop an inverse method that requires only angle-independent flux measurements, rather than angle-dependent measurements as was done previously. The method is applied to a simplified form of the transport equation that does not include scattering. The resulting procedure uses measured values of gamma-ray fluxes of discrete, characteristic energies to determine interface locations in a multilayer shield. The method was implemented with a Newton-Raphson optimization algorithm, and it worked very well in numerical one-dimensional spherical test cases. A more sophisticated optimization method would better exploit the potential of the inverse method.
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.
Parameterization analysis and inversion for orthorhombic media
Masmoudi, Nabil
2018-01-01
Accounting for azimuthal anisotropy is necessary for the processing and inversion of wide-azimuth and wide-aperture seismic data because wave speeds naturally depend on the wave propagation direction. Orthorhombic anisotropy is considered the most
Wave-equation reflection traveltime inversion
Zhang, Sanzong; Schuster, Gerard T.; Luo, Yi
2011-01-01
The main difficulty with iterative waveform inversion using a gradient optimization method is that it tends to get stuck in local minima associated within the waveform misfit function. This is because the waveform misfit function is highly nonlinear
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...... of prior information. Inversion of geophysical data usually refers to a model space being linked to the actual observation points. For airborne surveys the spatial discretization of the model space reflects the flight lines. Often airborne surveys are carried out in areas where other ground......-based geophysical data are available. The model space of geophysical inversions is usually referred to the positions of the measurements, and ground-based model positions do not generally coincide with the airborne model positions. Consequently, a model space based on the measuring points is not well suited...
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 is known that inversion of these basins occurred in two phases: an initial one of transpressional shortening involving reverse activation of former normal faults and a subsequent one of uplift of the earlier developed inversion axis and a shift of sedimentary depocentres, and that this is a response...... to changes in the regional intraplate stress field. This European intraplate deformation is considered in thecontext of a new model of the present-day stress field of Europe (and the North Atlantic) caused by lithospheric potential energy variations. Stresses causingbasin inversion of Europe must have been...
Multiscattering inversion for low-model wavenumbers
Alkhalifah, Tariq Ali; Wu, Zedong
2016-01-01
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
Full traveltime inversion in source domain
Liu, Lu; Guo, Bowen; Luo, Yi
2017-01-01
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
On two-spectra inverse problems
Guliyev, Namig J.
2018-01-01
We consider a two-spectra inverse problem for the one-dimensional Schr\\"{o}dinger equation with boundary conditions containing rational Herglotz--Nevanlinna functions of the eigenvalue parameter and provide a complete solution of this problem.
An inverse problem for evolution inclusions
Ton, Bui An
2002-01-01
An inverse problem, the determination of the shape and a convective coefficient on a part of the boundary from partial measurements of the solution, is studied using 2-person optimal control techniques.
Hopping absorption edge in silicon inversion layers
International Nuclear Information System (INIS)
Kostadinov, I.Z.
1983-09-01
The low frequency gap observed in the absorption spectrum of silicon inversion layers is related to the AC variable range hopping. The frequency dependence of the absorption coefficient is calculated. (author)
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).
The inverse square law of gravitation
International Nuclear Information System (INIS)
Cook, A.H.
1987-01-01
The inverse square law of gravitation is very well established over the distances of celestial mechanics, while in electrostatics the law has been shown to be followed to very high precision. However, it is only within the last century that any laboratory experiments have been made to test the inverse square law for gravitation, and all but one has been carried out in the last ten years. At the same time, there has been considerable interest in the possibility of deviations from the inverse square law, either because of a possible bearing on unified theories of forces, including gravitation or, most recently, because of a possible additional fifth force of nature. In this article the various lines of evidence for the inverse square law are summarized, with emphasis upon the recent laboratory experiments. (author)
Neglected puerperal inversion of the uterus
African Journals Online (AJOL)
abp
2012-07-27
Jul 27, 2012 ... managed surgically with Haultain's operation and discharged after 5 ... Acute inversion generally occurs during or immediately after childbirth, while chronic ... is difficult unless the fundal depression can be palpated on rectal.
n-Colour self-inverse compositions
Indian Academy of Sciences (India)
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 ...
Variability in surface inversion characteristics over India in winter ...
Indian Academy of Sciences (India)
inversion depth at most of the other stations show that shallow and moderate inversions occur more frequently than deep ..... processed and several checks were applied to ensure homogeneity ... simply inversions) is defined as the layer from ...
Population inversion in recombining hydrogen plasma
International Nuclear Information System (INIS)
Furukane, Utaro; Yokota, Toshiaki; Oda, Toshiatsu.
1978-11-01
The collisional-radiative model is applied to a recombining hydrogen plasma in order to investigate the plasma condition in which the population inversion between the energy levels of hydrogen can be generated. The population inversion is expected in a plasma where the three body recombination has a large contribution to the recombining processes and the effective recombination rate is beyond a certain value for a given electron density and temperature. Calculated results are presented in figures and tables. (author)
Inverse kinematic control of LDUA and TWRMS
International Nuclear Information System (INIS)
Yih, T.C.; Burks, B.L.; Kwon, Dong-Soo
1995-01-01
A general inverse kinematic analysis is formulated particularly for the redundant Light Duty Utility Arm (LDUA) and Tank Waste Retrieval Manipulator System (TWRMS). The developed approach is applicable to the inverse kinematic simulation and control of LDUA, TWRMS, and other general robot manipulators. The 4 x 4 homogeneous Cylindrical coordinates-Bryant angles (C-B) notation is adopted to model LDUA, TWRMS, and any robot composed of R (revolute), P (prismatic), and/or S (spherical) joints
Approximation of Bayesian Inverse Problems for PDEs
Cotter, S. L.; Dashti, M.; Stuart, A. M.
2010-01-01
Inverse problems are often ill posed, with solutions that depend sensitively on data.n any numerical approach to the solution of such problems, regularization of some form is needed to counteract the resulting instability. This paper is based on an approach to regularization, employing a Bayesian formulation of the problem, which leads to a notion of well posedness for inverse problems, at the level of probability measures. The stability which results from this well posedness may be used as t...
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 article will enable instructors to use inversion recovery as a laboratory activity in applied NMR classes and provide research students with a conveni...
Bayesian inversion of refraction seismic traveltime data
Ryberg, T.; Haberland, Ch
2018-03-01
We apply a Bayesian Markov chain Monte Carlo (McMC) formalism to the inversion of refraction seismic, traveltime data sets to derive 2-D velocity models below linear arrays (i.e. profiles) of sources and seismic receivers. Typical refraction data sets, especially when using the far-offset observations, are known as having experimental geometries which are very poor, highly ill-posed and far from being ideal. As a consequence, the structural resolution quickly degrades with depth. Conventional inversion techniques, based on regularization, potentially suffer from the choice of appropriate inversion parameters (i.e. number and distribution of cells, starting velocity models, damping and smoothing constraints, data noise level, etc.) and only local model space exploration. McMC techniques are used for exhaustive sampling of the model space without the need of prior knowledge (or assumptions) of inversion parameters, resulting in a large number of models fitting the observations. Statistical analysis of these models allows to derive an average (reference) solution and its standard deviation, thus providing uncertainty estimates of the inversion result. The highly non-linear character of the inversion problem, mainly caused by the experiment geometry, does not allow to derive a reference solution and error map by a simply averaging procedure. We present a modified averaging technique, which excludes parts of the prior distribution in the posterior values due to poor ray coverage, thus providing reliable estimates of inversion model properties even in those parts of the models. The model is discretized by a set of Voronoi polygons (with constant slowness cells) or a triangulated mesh (with interpolation within the triangles). Forward traveltime calculations are performed by a fast, finite-difference-based eikonal solver. The method is applied to a data set from a refraction seismic survey from Northern Namibia and compared to conventional tomography. An inversion test
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.
Challenges in quantitative crystallographic characterization of 3D thin films by ACOM-TEM.
Kobler, A; Kübel, C
2017-02-01
Automated crystal orientation mapping for transmission electron microscopy (ACOM-TEM) has become an easy to use method for the investigation of crystalline materials and complements other TEM methods by adding local crystallographic information over large areas. It fills the gap between high resolution electron microscopy and electron back scatter diffraction in terms of spatial resolution. Recent investigations showed that spot diffraction ACOM-TEM is a quantitative method with respect to sample parameters like grain size, twin density, orientation density and others. It can even be used in combination with in-situ tensile or thermal testing. However, there are limitations of the current method. In this paper we discuss some of the challenges and discuss solutions, e.g. we present an ambiguity filter that reduces the number of pixels with a '180° ambiguity problem'. For that an ACOM-TEM tilt series of nanocrystalline Pd thin films with overlapping crystallites was acquired and analyzed. Copyright © 2017. Published by Elsevier B.V.
Crystallization and preliminary crystallographic study of carnosinase CN2 from mice
Energy Technology Data Exchange (ETDEWEB)
Yamashita, Tetsuo; Unno, Hideaki; Ujita, Sayuri; Otani, Hiroto; Okumura, Nobuaki; Hashida-Okumura, Akiko; Nagai, Katsuya; Kusunoki, Masami, E-mail: kusunoki@protein.osaka-u.ac.jp [Institute for Protein Research, Osaka University, 3-2 Yamada-oka, Suita, Osaka 565-0871 (Japan)
2006-10-01
Mouse carnosinase was crystallized in complex with Zn{sup 2+} or Mn{sup 2+} and the complexes are undergoing structure determination by the MAD method. Mammalian tissues contain several histidine-containing dipeptides, of which l-carnosine is the best characterized and is found in various tissues including the brain and skeletal muscles. However, the mechanism for its biosynthesis and degradation have not yet been fully elucidated. Crystallographic study of carnosinase CN2 from mouse has been undertaken in order to understand its enzymatic mechanism from a structural viewpoint. CN2 was crystallized by the hanging-drop vapour-diffusion technique using PEG 3350 as a precipitant. Crystals were obtained in complex with either Mn{sup 2+} or Zn{sup 2+}. Both crystals of CN2 belong to the monoclinic space group P2{sub 1} and have almost identical unit-cell parameters (a = 54.41, b = 199.77, c = 55.49 Å, β = 118.52° for the Zn{sup 2+} complex crystals). Diffraction data were collected to 1.7 and 2.3 Å for Zn{sup 2+} and Mn{sup 2+} complex crystals, respectively, using synchrotron radiation. Structure determination is ongoing using the multiple-wavelength anomalous diffraction (MAD) method.
Crystallization and preliminary crystallographic study of carnosinase CN2 from mice
International Nuclear Information System (INIS)
Yamashita, Tetsuo; Unno, Hideaki; Ujita, Sayuri; Otani, Hiroto; Okumura, Nobuaki; Hashida-Okumura, Akiko; Nagai, Katsuya; Kusunoki, Masami
2006-01-01
Mouse carnosinase was crystallized in complex with Zn 2+ or Mn 2+ and the complexes are undergoing structure determination by the MAD method. Mammalian tissues contain several histidine-containing dipeptides, of which l-carnosine is the best characterized and is found in various tissues including the brain and skeletal muscles. However, the mechanism for its biosynthesis and degradation have not yet been fully elucidated. Crystallographic study of carnosinase CN2 from mouse has been undertaken in order to understand its enzymatic mechanism from a structural viewpoint. CN2 was crystallized by the hanging-drop vapour-diffusion technique using PEG 3350 as a precipitant. Crystals were obtained in complex with either Mn 2+ or Zn 2+ . Both crystals of CN2 belong to the monoclinic space group P2 1 and have almost identical unit-cell parameters (a = 54.41, b = 199.77, c = 55.49 Å, β = 118.52° for the Zn 2+ complex crystals). Diffraction data were collected to 1.7 and 2.3 Å for Zn 2+ and Mn 2+ complex crystals, respectively, using synchrotron radiation. Structure determination is ongoing using the multiple-wavelength anomalous diffraction (MAD) method
Challenges in quantitative crystallographic characterization of 3D thin films by ACOM-TEM
Energy Technology Data Exchange (ETDEWEB)
Kobler, A. [Institute of Nanotechnology (INT), Karlsruhe Institute of Technology (KIT), Hermann-von-Helmholtz-Platz 1, 76344, Eggenstein-Leopoldshafen (Germany); Karlsruhe Nano Micro Facility (KNMF), Karlsruhe Institute of Technology (KIT), Hermann-von-Helmholtz-Platz 1, 76344, Eggenstein-Leopoldshafen (Germany); Kübel, C., E-mail: christian.kuebel@kit.edu [Institute of Nanotechnology (INT), Karlsruhe Institute of Technology (KIT), Hermann-von-Helmholtz-Platz 1, 76344, Eggenstein-Leopoldshafen (Germany); Karlsruhe Nano Micro Facility (KNMF), Karlsruhe Institute of Technology (KIT), Hermann-von-Helmholtz-Platz 1, 76344, Eggenstein-Leopoldshafen (Germany)
2017-02-15
Automated crystal orientation mapping for transmission electron microscopy (ACOM-TEM) has become an easy to use method for the investigation of crystalline materials and complements other TEM methods by adding local crystallographic information over large areas. It fills the gap between high resolution electron microscopy and electron back scatter diffraction in terms of spatial resolution. Recent investigations showed that spot diffraction ACOM-TEM is a quantitative method with respect to sample parameters like grain size, twin density, orientation density and others. It can even be used in combination with in-situ tensile or thermal testing. However, there are limitations of the current method. In this paper we discuss some of the challenges and discuss solutions, e.g. we present an ambiguity filter that reduces the number of pixels with a ‘180° ambiguity problem’. For that an ACOM-TEM tilt series of nanocrystalline Pd thin films with overlapping crystallites was acquired and analyzed. - Highlights: • Tilt series of nanocrystalline Pd thin films. • Quantitative ACOM-TEM data processing, including a rotation map of crystallites. • Noise filter for orientation data: Ambiguity Filter and min. distance filter.
International Nuclear Information System (INIS)
Moniot, Sebastien; Elias, Mikael; Kim, Donghyo; Scott, Ken; Chabriere, Eric
2007-01-01
Crystallization of DING protein from P. fluorescens is reported. A complete data set was collected to 1.43 Å resolution. PfluDING is a phosphate-binding protein expressed in Pseudomonas fluorescens. This protein is clearly distinct from the bacterial ABC transporter soluble phosphate-binding protein PstS and is more homologous to eukaryotic DING proteins. Interestingly, bacterial DING proteins have only been detected in certain Pseudomonas species. Although DING proteins seem to be ubiquitous in eukaryotes, they are systematically absent from eukaryotic genomic databases and thus are still quite mysterious and poorly characterized. PfluDING displays mitogenic activity towards human cells and binds various ligands such as inorganic phosphate, pyrophosphate, nucleotide triphosphates and cotinine. Here, the crystallization of PfluDING is reported in a monoclinic space group (P2 1 ), with typical unit-cell parameters a = 36.7, b = 123.7, c = 40.8 Å, α = 90, β = 116.7, γ = 90°. Preliminary crystallographic analysis reveals good diffraction quality for these crystals and a 1.43 Å resolution data set has been collected
Contribution to the crystallographic study of the uranium-oxygenated system
International Nuclear Information System (INIS)
Perio, P.
1955-04-01
Three uranium oxides, UO 2 , U 3 O 8 and UO 3 are known since a long time. The existence of a fourth, U 2 O 5 , is discussed. The mechanisms of decomposition between UO 3 and U 3 O 8 have even some shadow zones. The aim of this report is the study of the phase relations in an uranium - oxygen system, from the metal until UO 3 . We considered, on the one hand, the equilibrium relations, what should result in a diagram of phases in pressures and temperatures, on the other hand, the transformations bringing one oxide to the other, often by a continuous way and through intermediate of metastable phases. The introduction of the temperature and the consideration of the kinetics effects have permitted to raise the ambiguities. We adopted, to facilitate the presentation of the results, a partition a few arbitrary but convenient, in three chapters,: I - experimental Techniques II - Crystallographic species between U and UO 3 . III - Kinetic of oxidisation of UO 2 . (M.B.) [fr
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.
International Nuclear Information System (INIS)
Park, Jeong Soon; Lee, Woo Cheol; Song, Jung Hyun; Kim, Seung Il; Lee, Je Chul; Cheong, Chaejoon; Kim, Hye-Yeon
2012-01-01
The crystallization and preliminary X-ray crystallographic analysis of diaminopimelate epimerase from A. baumannii are reported. The meso isomer of diaminopimelate (meso-DAP) is a biosynthetic precursor of l-lysine in bacteria and plants, and is a key component of the peptidoglycan layer in the cell walls of Gram-negative and some Gram-positive bacteria. Diaminopimelate epimerase (DapF) is a pyridoxal-5′-phosphate-independent racemase which catalyses the interconversion of (6S,2S)-2,6-diaminopimelic acid (ll-DAP) and meso-DAP. In this study, DapF from Acinetobacter baumannii was overexpressed in Escherichia coli strain SoluBL21, purified and crystallized using a vapour-diffusion method. A native crystal diffracted to a resolution of 1.9 Å and belonged to space group P3 1 or P3 2 , with unit-cell parameters a = b = 74.91, c = 113.35 Å, α = β = 90, γ = 120°. There were two molecules in the asymmetric unit
Energy Technology Data Exchange (ETDEWEB)
Li, Xu; Huang, Hua [Hefei National Laboratory for Physical Sciences at Microscale and School of Life Sciences, University of Science and Technology of China, Hefei, Anhui 230027 (China); Song, Xiaomin [Hefei National Laboratory for Physical Sciences at Microscale and School of Life Sciences, University of Science and Technology of China, Hefei, Anhui 230027 (China); National Laboratory of Biomacromolecules, Institute of Biophysics, Chinese Academy of Sciences, Beijing 100101 (China); Wang, Yanli; Xu, Hang [National Laboratory of Biomacromolecules, Institute of Biophysics, Chinese Academy of Sciences, Beijing 100101 (China); Teng, Maikun [Hefei National Laboratory for Physical Sciences at Microscale and School of Life Sciences, University of Science and Technology of China, Hefei, Anhui 230027 (China); Gong, Weimin, E-mail: wgong@sun5.ibp.ac.cn [Hefei National Laboratory for Physical Sciences at Microscale and School of Life Sciences, University of Science and Technology of China, Hefei, Anhui 230027 (China); National Laboratory of Biomacromolecules, Institute of Biophysics, Chinese Academy of Sciences, Beijing 100101 (China)
2006-12-01
Preliminary crystallographic studies on 2-dehydro-3-deoxygalactarate aldolase from L. interrogans. 2-Dehydro-3-deoxygalactarate (DDG) aldolase is a member of the class II aldolase family and plays an important role in the pyruvate-metabolism pathway, catalyzing the reversible aldol cleavage of DDG to pyruvate and tartronic semialdehyde. As it is a potential novel antibiotic target, it is necessary to elucidate the catalytic mechanism of DDG aldolase. To determine the crystal structure, crystals of DDG aldolase from Leptospira interrogans were obtained by the hanging-drop vapour-diffusion method. The crystals diffracted to 2.2 Å resolution using a Cu Kα rotating-anode X-ray source. The crystal belonged to space group C2, with unit-cell parameters a = 293.5, b = 125.6, c = 87.6 Å, β = 100.9°. The V{sub M} is calculated to be 2.4 Å{sup 3} Da{sup −1}, assuming there to be 12 protein molecules in the asymmetric unit.
Connection of crystallographic texture with anisotropy of yield strength of titanium alloy sheets
International Nuclear Information System (INIS)
Serebryannyj, V.N.; Koknaev, R.G.
1983-01-01
Using the programs developed in FORTRAN-4 algorithmic language for the ES-1022 computer the contribution of crystallographic texture to the anisotropy of yield strength in the sheet plane for warm-rolled sheets of α-titanium alloys VT1 and VT5-1, is evaluated. It is established, that experimental and calculation data for the sheet of VT1-0 agree satisfactorily in the angle range phi 40 deg the value anti M (phi) exceeds the experimental values σsub(0.2)(phi./σsub(0.2)(0). The results obtained for the sheet of the VT5-1 alloy show, that calculation and experimental data agree well for narrow angles (phi <= 60 deg) and at wider angles the values anti M(phi) exceed the values σsub(0.2)(phi)/σsub(0.2)(0). Calculation and experimental curves for the VT5-1 alloy on the whole agree better than for the VT1-0 one
Development of triple scale finite element analyses based on crystallographic homogenization methods
International Nuclear Information System (INIS)
Nakamachi, Eiji
2004-01-01
Crystallographic homogenization procedure is implemented in the piezoelectric and elastic-crystalline plastic finite element (FE) code to assess its macro-continuum properties of piezoelectric ceramics and BCC and FCC sheet metals. Triple scale hierarchical structure consists of an atom cluster, a crystal aggregation and a macro- continuum. In this paper, we focus to discuss a triple scale numerical analysis for piezoelectric material, and apply to assess a macro-continuum material property. At first, we calculate material properties of Perovskite crystal of piezoelectric material, XYO3 (such as BaTiO3 and PbTiO3) by employing ab-initio molecular analysis code CASTEP. Next, measured results of SEM and EBSD observations of crystal orientation distributions, shapes and boundaries of a real material (BaTiO3) are employed to define an inhomogeneity of crystal aggregation, which corresponds to a unit cell of micro-structure, and satisfies the periodicity condition. This procedure is featured as a first scaling up from the molecular to the crystal aggregation. Finally, the conventional homogenization procedure is implemented in FE code to evaluate a macro-continuum property. This final procedure is featured as a second scaling up from the crystal aggregation (unit cell) to macro-continuum. This triple scale analysis is applied to design piezoelectric ceramic and finds an optimum crystal orientation distribution, in which a macroscopic piezoelectric constant d33 has a maximum value
Analysis of elastic strain and crystallographic texture in poled rhombohedral PZT ceramics
International Nuclear Information System (INIS)
Hall, D.A.; Steuwer, A.; Cherdhirunkorn, B.; Mori, T.; Withers, P.J.
2006-01-01
The elastic strain and crystallographic texture of a rhombohedral lead zirconate titanate ceramic have been characterised in the remanent state, after poling, using high-energy synchrotron X-ray diffraction as a function of the grain orientation ψ relative to the poling direction. It is observed that the (2 0 0) diffraction peak exhibits pronounced shifts as a function of ψ, indicating an elastic lattice strain, while others ({1 1 1}, {1 1 2} and {2 2 0}) show marked changes in intensity as a result of preferred ferroelectric domain orientation. It is shown that the (2 0 0) peak is not affected by the domain switching itself but rather acts like an elastic macrostrain sensor. A simple Eshelby analysis is used to demonstrate that both the elastic strain and texture vary systematically with ψ according to the factor (3cos 2 ψ - 1). This angular dependence is evaluated through micromechanics modelling. The physical meaning of the texture variations with ψ is also discussed
International Nuclear Information System (INIS)
Sun, Pei-Long; Lv, Shu-Xia; Zhou, Jian-Hua; Liu, Xin-Qi
2011-01-01
The equine infectious anaemia virus gp45 ectodomain was cloned, expressed and crystallized. Preliminary crystallographic analysis showed that the protein belonged to space group P6 3 and contained one molecule per asymmetric unit. Like human immunodeficiency virus (HIV), equine infectious anaemia virus (EIAV) belongs to the lentivirus genus. The first successful lentiviral vaccine was developed for EIAV. Thus, EIAV may serve as a valuable model for HIV vaccine research. EIAV glycoprotein 45 (gp45) plays a similar role to gp41 in HIV by mediating virus–host membrane fusion. The gp45 ectodomain was constructed according to the structure of HIV gp41, with removal of the disulfide-bond loop region. The protein was expressed in Escherichia coli and crystallized following purification. However, most of the crystals grew as aggregates and could not be used for data collection. By extensively screening hundreds of crystals, a 2.7 Å resolution data set was collected from a single crystal. The crystal belonged to space group P6 3 , with unit-cell parameters a = b = 46.84, c = 101.61 Å, α = β = 90, γ = 120°. Molecular replacement was performed using the coordinates of various lengths of HIV gp41 as search models. A long bent helix was identified and a well defined electron-density map around the long helix was obtained. This primary model provided the starting point for further refinement
Crystallographic orientation analysis in HDDR process of anisotropic Nd-Fe-B magnet powders
Energy Technology Data Exchange (ETDEWEB)
Takizawa, Rina, E-mail: 3ES15002M@s.kyushu-u.ac.jp [Department of Applied Science for Electronics and Materials, Interdisciplinary Graduate School of Science and Engineering, Kyushu University, 6-1 Kasugakoen, Kasuga 816-8580 (Japan); Itakura, Masaru [Department of Applied Science for Electronics and Materials, Faculty of Engineering Sciences, Kyushu University, 6-1 Kasugakoen, Kasuga, Fukuoka 816-8580 (Japan); Katayama, Nobuhiro; Morimoto, Koichiro [R& D Division, Toda Kogyo Corp., 1-4 Meijishinkai, Otake, Hiroshima 739-0652 (Japan)
2017-07-01
Highlights: • Over 70% of the Nd{sub 2}Fe{sub 14}B grains after the HDDR process are aligned within 30°. • The c-axis alignment of Nd{sub 2}Fe{sub 14}B slightly deteriorates by the Nd-rich phase formation. • α-Fe grains possess a uniaxial and 〈1 1 3〉 oriented texture in the decomposed stage. • α-Fe is most likely to induce the texture development of recombined Nd{sub 2}Fe{sub 14}B. - Abstract: Microstructural changes and crystallographic orientation information in the hydrogenation-decomposition-desorption-recombination (HDDR) process of Nd-Fe-B alloy were investigated using electron backscatter diffraction (EBSD) and precession electron diffraction (PED) in order to understand the mechanism of anisotropy inducement in the HDDR process. Recombined Nd{sub 2}Fe{sub 14}B grains were found to nucleate at the interfaces between NdH{sub 2} and α-Fe grains and to have a [0 0 1]-oriented texture from the beginning of the recombination reaction. The Fe grains form with alignment of one of the 〈1 1 3〉 directions at decomposed stage. This suggests that α-Fe most likely induces texture development of recombined Nd{sub 2}Fe{sub 14}B.
International Nuclear Information System (INIS)
Ciaccafava, Alexandre; Lartigue, Audrey; Mansuelle, Pascal; Jeudy, Sandra; Abergel, Chantal
2011-01-01
The mimivirus L544 gene product was expressed in E. coli and crystallized; preliminary phasing of a MAD data set was performed using the selenium signal present in a crystal of recombinant selenomethionine-substituted protein. Mimivirus is the prototype of a new family (the Mimiviridae) of nucleocytoplasmic large DNA viruses (NCLDVs), which already include the Poxviridae, Iridoviridae, Phycodnaviridae and Asfarviridae. Mimivirus specifically replicates in cells from the genus Acanthamoeba. Proteomic analysis of purified mimivirus particles revealed the presence of many subunits of the DNA-directed RNA polymerase II complex. A fully functional pre-transcriptional complex appears to be loaded in the virions, allowing mimivirus to initiate transcription within the host cytoplasm immediately upon infection independently of the host nuclear apparatus. To fully understand this process, a systematic study of mimivirus proteins that are predicted (by bioinformatics) or suspected (by proteomic analysis) to be involved in transcription was initiated by cloning and expressing them in Escherichia coli in order to determine their three-dimensional structures. Here, preliminary crystallographic analysis of the recombinant L544 protein is reported. The crystals belonged to the orthorhombic space group C222 1 with one monomer per asymmetric unit. A MAD data set was used for preliminary phasing using the selenium signal present in a selenomethionine-substituted protein crystal
Thickness dependence of crystallographic and magnetic properties for L10-CoPt thin films
International Nuclear Information System (INIS)
Liao, W.M.; Chen, S.K.; Yuan, F.T.; Hsu, C.W.; Lee, H.Y.
2006-01-01
Thickness dependence of crystallographic and magnetic properties is investigated from the analyses of the order parameter S, chemically ordered fraction f 0 , and internal stress of the L1 0 Co 49 Pt 51 film. Coercivity H c was increased from 5.1kOe to a maximum value of 13.3kOe as the thickness of the film (δ) was raised from 10nm to 50nm.This is due to the increase of S from 0.30 to 0.64 and the increase of f 0 from 0.52 to 0.75. For thicker samples (δ-bar 50nm), a dramatic drop-off in H c was observed at δ=80nm. The quantity of ordered phase, measured by X-ray diffractometry, is closely related to the H c value of the Co 49 Pt 51 thin film for δ 49 Pt 51 samples is harmful for H c . The decrease in H c can also be partially attributed to the thermal-stress-induced (001) texture
Structure of δ-Bi2O3 from density functional theory: A systematic crystallographic analysis
International Nuclear Information System (INIS)
Aidhy, Dilpuneet S.; Sinnott, Susan B.; Wachsman, Eric D.; Phillpot, Simon R.; Nino, Juan C.
2009-01-01
A systematic crystallographic analysis of the and vacancy-ordered structure of cubic δ-Bi 2 O 3 obtained from electronic-structure calculations is presented. The ordering of vacancies leads to a doubling of the unit-cell that results in a 2x2x2 fluorite super-structure, with an associated reduction in its space group symmetry from Fm3-barm to Fm3-bar. The Bi atoms present inside the vacancy-ordered oxygen sublattice have equal Bi-O bond lengths, whereas, those present inside the vacancy-ordered oxygen sublattice have three different pairs of Bi-O bond lengths. The specific ionic displacements and electronic charge configurations also depend on the nature of vacancy ordering in the oxygen sub-lattice. - Graphical abstract: 1/8 of a 2x2x2 δ-Bi 2 O 3 superstructure having Fm3-bar space group. Every oxygen (black) has three possible positions, only one of which is filled either by O1 (red) or O 2 (blue).
International Nuclear Information System (INIS)
Wang, Chen; Fan, Xuexin; Cao, Xiaofang; Liu, Xiang; Li, Lanfen; Su, Xiaodong
2012-01-01
Two hypothetical ribose-5-phosphate isomerases from S. mutans have been produced in E. coli and crystallized. The crystals diffracted to high resolutions suitable for crystallographic analyses. Study of the enzymes from sugar metabolic pathways may provide a better understanding of the pathogenesis of the human oral pathogen Streptococcus mutans. Bioinformatics, biochemical and crystallization methods were used to characterize and understand the function of two putative ribose-5-phosphate isomerases: SMU1234 and SMU2142. The proteins were cloned and constructed with N-terminal His tags. Protein purification was performed by Ni 2+ -chelating and size-exclusion chromatography. The crystals of SUM1234 diffracted to 1.9 Å resolution and belonged to space group P2 1 2 1 2 1 , with unit-cell parameters a = 48.97, b = 98.27, c = 101.09 Å, α = β = γ = 90°. The optimized SMU2142 crystals diffracted to 2.7 Å resolution and belonged to space group P1, with unit-cell parameters a = 53.7, b = 54.1, c = 86.5 Å, α = 74.2, β = 73.5, γ = 83.7°. Initial phasing of both proteins was attempted by molecular replacement; the structure of SMU1234 could easily be solved, but no useful results were obtained for SMU2142. Therefore, SeMet-labelled SMU2142 will be prepared for phasing
Crystallization and preliminary crystallographic analysis of human LR11 Vps10p domain
International Nuclear Information System (INIS)
Nakata, Zenzaburo; Nagae, Masamichi; Yasui, Norihisa; Bujo, Hideaki; Nogi, Terukazu; Takagi, Junichi
2010-01-01
LR11/sorLA contains in its extracellular region a large (∼700-residue) Vps10p domain that is implicated in its intracellular protein-trafficking function. Here, the expression, purification, crystallization and preliminary crystallographic characterization of this domain are described. Low-density lipoprotein receptor (LDLR) relative with 11 binding repeats (LR11; also known as sorLA) is genetically associated with late-onset Alzheimer’s disease and is thought to be involved in neurodegenerative processes. LR11 contains a vacuolar protein-sorting 10 protein (Vps10p) domain. As this domain has been implicated in protein–protein interaction in other receptors, its structure and function are of great biological interest. Human LR11 Vps10p domain was expressed in mammalian cells and the purified protein was crystallized using the hanging-drop vapour-diffusion method. Enzymatic deglycosylation of the sample was critical to obtaining diffraction-quality crystals. Deglycosylated LR11 Vps10p-domain crystals belonged to the hexagonal space group P6 1 22. A diffraction data set was collected to 2.4 Å resolution and a clear molecular-replacement solution was obtained
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.
Y-TZP zirconia regeneration firing: Microstructural and crystallographic changes after grinding.
Ryan, Daniel Patrick Obelenis; Fais, Laiza Maria Grassi; Antonio, Selma Gutierrez; Hatanaka, Gabriel Rodrigues; Candido, Lucas Miguel; Pinelli, Ligia Antunes Pereira
2017-07-26
This study evaluated microstructural and crystallographic phase changes after grinding (G) and regeneration firing/anneling (R) of Y-TZP ceramics. Thirty five bars (Lava TM and Ice Zirkon) were divided: Y-TZP pre-sintered, control (C), regeneration firing (R), dry grinding (DG), dry grinding+regeneration firing (DGR), wet grinding (WG) and wet grinding+regeneration firing (WGR). Grinding was conducted using a diamond bur and annealing at 1,000°C. The microstructure was analyzed by SEM and the crystalline phases by X-ray diffraction (XRD). XRD showed that pre-sintered specimens contained tetragonal and monoclinic phases, while groups C and R showed tetragonal, cubic and monoclinic phases. After grinding, the cubic phase was eliminated in all groups. Annealing (DGR and WGR) resulted in only tetragonal phase. SEM showed semi-circular cracks after grinding and homogenization of particles after annealing. After grinding, surfaces show tetragonal and monoclinic phases and R can be assumed to be necessary prior to porcelain layering when grinding is performed.
International Nuclear Information System (INIS)
Li, Xu; Huang, Hua; Song, Xiaomin; Wang, Yanli; Xu, Hang; Teng, Maikun; Gong, Weimin
2006-01-01
Preliminary crystallographic studies on 2-dehydro-3-deoxygalactarate aldolase from L. interrogans. 2-Dehydro-3-deoxygalactarate (DDG) aldolase is a member of the class II aldolase family and plays an important role in the pyruvate-metabolism pathway, catalyzing the reversible aldol cleavage of DDG to pyruvate and tartronic semialdehyde. As it is a potential novel antibiotic target, it is necessary to elucidate the catalytic mechanism of DDG aldolase. To determine the crystal structure, crystals of DDG aldolase from Leptospira interrogans were obtained by the hanging-drop vapour-diffusion method. The crystals diffracted to 2.2 Å resolution using a Cu Kα rotating-anode X-ray source. The crystal belonged to space group C2, with unit-cell parameters a = 293.5, b = 125.6, c = 87.6 Å, β = 100.9°. The V M is calculated to be 2.4 Å 3 Da −1 , assuming there to be 12 protein molecules in the asymmetric unit
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. Copyright © 2011 Elsevier Ltd. All rights reserved.
Crystallographic Study of U-Th bearing minerals in Tranomaro, Anosy Region-Madagascar
International Nuclear Information System (INIS)
Sahoa, F.E.; Rabesiranana, N.; Raoelina Andriambololona; Geckeis, H.; Marquardt, C.; Finck, K.
2011-01-01
As an alternative to conventional fossil fuel, there is a renewed interest in the nuclear fuel to support increasing energy demand. New studies are then undertaken to characterize Madagascar U-Th bearing minerals. This is the case for the urano-thorianite bearing pyroxenites in the south East of Madagascar. In this region, several quarries were abandoned, after being mined by the French Atomic Energy Commission (C.E.A) in the fifties and sixties and are now explored by new mining companies. For this purpose, seven U-Th bearing mineral samples from old abandoned uranium quarries in Tranomaro, Amboasary Sud, Madagascar, have been collected. To determine the mineral microstructure, they were investigated for qualitative and quantitative identification of crystalline compounds using X-ray powder diffraction analytical method (XRD). Results showed that the U and Th compounds, as minor elements, are present in various crystalline structures. This is important to understand their environmental behaviours, in terms of crystallographic dispersion of U-Th minerals and their impacts on human health.
International Nuclear Information System (INIS)
Kumar, Lokesh; Bansal, Arvind K.
2011-01-01
Highlights: → Utility of TGA to differentiate between unbound and bound water was demonstrated. → Nature of the lattice arrangement in prazosin hydrochloride polyhydrate was confirmed to be expanded (non-stoichiometric) type hydrate. → Correlation of the DSC, TGA, PXRD and DVS for dehydration of prazosin hydrochloride polyhydrate was delineated. - Abstract: In this study, hydration behaviour of prazosin hydrochloride polyhydrate was assessed using differential scanning calorimetry, thermogravimetric analysis, powder X-ray diffraction and dynamic vapour sorption techniques. Differential scanning calorimetry and thermogravimetric analysis at faster heating rate (20 o C/min) showed single step water loss, attributed to both dihydrate and unbound water. In contrast, thermogravimetric analysis at slower heating rate (1 o C/min) showed unbound and dihydrate lattice water separately, with unbound water being lost initially, followed by loss of dihydrate water. Variable vacuum and variable humidity PXRD study revealed shift in diffraction peaks to higher values on removal of unbound water. Initial PXRD patterns were regained when kept again at ambient conditions. Dynamic vapour sorption depicted type I sorption isotherm with interstitial water, indicating that polyhydrate form show reversible behaviour with change in humidity. Correlation between thermal, sorption and crystallographic data established hydration behaviour to be characteristic of expanded channel type (non-stoichiometric) hydrate.
The elastic strain energy of crystallographic shear planes in reduced tungsten trioxide
International Nuclear Information System (INIS)
Iguchi, E.; Tilley, R.J.D.
1977-01-01
Calculations of the elastic strain energy due to crystallographic shear (c.s.) planes lying upon 102, 103 and 001 planes in reduced tungsten trioxide crystals have been made. The cases analysed in detail are for both isolated c.s. planes and for pairs of c.s. planes. These results are used to determine the elastic strain energy per unit volume for crystals containing ordered arrays of c.s. planes. It was found that the magnitude of the elastic strain energy was in the sequence 001 < 102 < 103 and that at relatively small inter-c.s. spacings the curves of elastic strain energy against c.s. plane separation take the form of a series of peaks and valleys. These results are compared with experimental observations of c.s. plane spacings in substantially reduced crystals containing quasi-ordered arrays of c.s. planes and with observations of c.s. plane nucleation and growth in both slightly and more appreciably reduced crystals. It was found that the elastic strain energy plays a significant part in controlling the microstructure of c.s. plane arrays in such cases. (author)
Broken symmetry within crystallographic super-spaces: structural and dynamical aspects
International Nuclear Information System (INIS)
Mariette, Celine
2013-01-01
Aperiodic crystals have the property to possess long range order without translational symmetry. These crystals are described within the formalism of super-space crystallography. In this manuscript, we will focus on symmetry breaking which take place in such crystallographic super-space groups, considering the prototype family of n-alkane/urea. Studies performed by X-ray diffraction using synchrotron sources reveal multiple structural solutions implying or not changes of the dimension of the super-space. Once the characterization of the order parameter and of the symmetry breaking is done, we present the critical pre-transitional phenomena associated to phase transitions of group/subgroup types. Coherent neutron scattering and inelastic X-ray scattering allow a dynamical analysis of different kind of excitations in these materials (phonons, phasons). The inclusion compounds with short guest molecules (alkane C n H 2n+2 , n varying from 7 to 13) show at room temperature unidimensional 'liquid-like' phases. The dynamical disorder along the incommensurate direction of these materials generates new structural solutions at low temperature (inter-modulated monoclinic composite, commensurate lock-in). (author) [fr
McGregor, Nicholas; Yin, Victor; Tung, Ching-Chieh; Van Petegem, Filip; Brumer, Harry
2017-02-01
The xyloglucan endotransglycosylase/hydrolase (XTH) gene family encodes enzymes of central importance to plant cell wall remodeling. The evolutionary history of plant XTH gene products is incompletely understood vis-à-vis the larger body of bacterial endoglycanases in Glycoside Hydrolase Family 16 (GH16). To provide molecular insight into this issue, high-resolution X-ray crystal structures and detailed enzyme kinetics of an extant transitional plant endoglucanase (EG) were determined. Functionally intermediate between plant XTH gene products and bacterial licheninases of GH16, Vitis vinifera EG16 (VvEG16) effectively catalyzes the hydrolysis of the backbones of two dominant plant cell wall matrix glycans, xyloglucan (XyG) and β(1,3)/β(1,4)-mixed-linkage glucan (MLG). Crystallographic complexes with extended oligosaccharide substrates reveal the structural basis for the accommodation of both unbranched, mixed-linked (MLG) and highly decorated, linear (XyG) polysaccharide chains in a broad, extended active-site cleft. Structural comparison with representative bacterial licheninases, a xyloglucan endotranglycosylase (XET), and a xyloglucan endohydrolase (XEH) outline the functional ramifications of key sequence deletions and insertions across the phylogenetic landscape of GH16. Although the biological role(s) of EG16 orthologs remains to be fully resolved, the present biochemical and tertiary structural characterization provides key insight into plant cell wall enzyme evolution, which will continue to inform genomic analyses and functional studies across species. © 2016 The Authors The Plant Journal © 2016 John Wiley & Sons Ltd.
Roger, L. M.; George, A. D.; Shaw, J.; Hart, R. D.; Roberts, M. P.; Becker, T.; Evans, N. J.; McDonald, B. J.
2018-01-01
Shells of the marine gastropod Turbo torquatus were sampled from three different locations along the Western Australian coastline, namely Marmion Lagoon (31°S), Rottnest Island (32°S), and Hamelin Bay (34°S). Marmion Lagoon and Rottnest Island have similar sea surface temperature ranges that are ˜1°C warmer than Hamelin Bay, with all sites influenced by the warm southward flowing Leeuwin Current. The shells were characterized using crystallographic, spectroscopic, and geochemical analyses. Shell mineral composition varies between the three sites suggesting the influence of sea surface temperature, oxygen consumption, and/or bedrock composition on shell mineralogy and preferential incorporation and/or elemental discrimination of Mg, P, and S. Furthermore, T. torquatus was found to exert control over the incorporation of most, if not all, the elements measured here, suggesting strong biological regulation. At all levels of testing, the concentrations of Li varied significantly, which indicates that this trace element may not be a suitable environmental proxy. Variation in Sr concentration between sites and between specimens reflects combined environmental and biological controls suggesting that Sr/Ca ratios in T. torquatus cannot be used to estimate sea surface temperature without experimentally accounting for metabolic and growth effects. The mineral composition and microstructure of T. torquatus shells may help identify sea surface temperature variations on geological time scales. These findings support the previously hypothesized involvement of an active selective pathway across the calcifying mantle of T. torquatus for most, if not all, the elements measured here.
Crystallographic Structure of Xanthorhodopsin, the Light-Driven Proton Pump With a Dual Chromophore
International Nuclear Information System (INIS)
Luecke, H.; Schobert, B.; Stagno, J.; Imasheva, E.S.; Wang, J.M.; Balashov, S.P.; Lanyi, J.K
2008-01-01
Homologous to bacteriorhodopsin and even more to proteorhodopsin, xanthorhodopsin is a light-driven proton pump that, in addition to retinal, contains a noncovalently bound carotenoid with a function of a light-harvesting antenna. We determined the structure of this eubacterial membrane protein-carotenoid complex by X-ray diffraction, to 1.9-(angstrom) resolution. Although it contains 7 transmembrane helices like bacteriorhodopsin and archaerhodopsin, the structure of xanthorhodopsin is considerably different from the 2 archaeal proteins. The crystallographic model for this rhodopsin introduces structural motifs for proton transfer during the reaction cycle, particularly for proton release, that are dramatically different from those in other retinal-based transmembrane pumps. Further, it contains a histidine-aspartate complex for regulating the pK a of the primary proton acceptor not present in archaeal pumps but apparently conserved in eubacterial pumps. In addition to aiding elucidation of a more general proton transfer mechanism for light-driven energy transducers, the structure defines also the geometry of the carotenoid and the retinal. The close approach of the 2 polyenes at their ring ends explains why the efficiency of the excited-state energy transfer is as high as ∼45%, and the 46 o angle between them suggests that the chromophore location is a compromise between optimal capture of light of all polarization angles and excited-state energy transfer
Study on Crystallographic Orientation Effect on Surface Generation of Aluminum in Nano-cutting.
Xu, Feifei; Fang, Fengzhou; Zhu, Yuanqing; Zhang, Xiaodong
2017-12-01
The material characteristics such as size effect are one of the most important factors that could not be neglected in cutting the material at nanoscale. The effects of anisotropic nature of single crystal materials in nano-cutting are investigated employing the molecular dynamics simulation. Results show that the size effect of the plastic deformation is based on different plastic carriers, such as the twin, stacking faults, and dislocations. The minimum uncut chip thickness is dependent on cutting direction, where even a negative value is obtained when the cutting direction is {110}. It also determines the material deformation and removal mechanism (e.g., shearing, extruding, and rubbing mechanism) with a decrease in uncut chip thickness. When material is deformed by shearing, the primary shearing zone expands from the stagnation point or the tip of stagnation zone. When a material is deformed by extruding and rubbing, the primary deformation zone almost parallels to the cutting direction and expands from the bottom of the cutting edge merging with the tertiary deformation zone. The generated surface quality relates to the crystallographic orientation and the minimum uncut chip thickness. The cutting directions of {110}, {110}, and {111}, whose minimum uncut chip thickness is relatively small, have better surface qualities compared to the other cutting direction.
Atmospheric inverse modeling via sparse reconstruction
Hase, Nils; Miller, Scot M.; Maaß, Peter; Notholt, Justus; Palm, Mathias; Warneke, Thorsten
2017-10-01
Many applications in atmospheric science involve ill-posed inverse problems. A crucial component of many inverse problems is the proper formulation of a priori knowledge about the unknown parameters. In most cases, this knowledge is expressed as a Gaussian prior. This formulation often performs well at capturing smoothed, large-scale processes but is often ill equipped to capture localized structures like large point sources or localized hot spots. Over the last decade, scientists from a diverse array of applied mathematics and engineering fields have developed sparse reconstruction techniques to identify localized structures. In this study, we present a new regularization approach for ill-posed inverse problems in atmospheric science. It is based on Tikhonov regularization with sparsity constraint and allows bounds on the parameters. We enforce sparsity using a dictionary representation system. We analyze its performance in an atmospheric inverse modeling scenario by estimating anthropogenic US methane (CH4) emissions from simulated atmospheric measurements. Different measures indicate that our sparse reconstruction approach is better able to capture large point sources or localized hot spots than other methods commonly used in atmospheric inversions. It captures the overall signal equally well but adds details on the grid scale. This feature can be of value for any inverse problem with point or spatially discrete sources. We show an example for source estimation of synthetic methane emissions from the Barnett shale formation.
Inverse scattering problems with multi-frequencies
International Nuclear Information System (INIS)
Bao, Gang; Li, Peijun; Lin, Junshan; Triki, Faouzi
2015-01-01
This paper is concerned with computational approaches and mathematical analysis for solving inverse scattering problems in the frequency domain. The problems arise in a diverse set of scientific areas with significant industrial, medical, and military applications. In addition to nonlinearity, there are two common difficulties associated with the inverse problems: ill-posedness and limited resolution (diffraction limit). Due to the diffraction limit, for a given frequency, only a low spatial frequency part of the desired parameter can be observed from measurements in the far field. The main idea developed here is that if the reconstruction is restricted to only the observable part, then the inversion will become stable. The challenging task is how to design stable numerical methods for solving these inverse scattering problems inspired by the diffraction limit. Recently, novel recursive linearization based algorithms have been presented in an attempt to answer the above question. These methods require multi-frequency scattering data and proceed via a continuation procedure with respect to the frequency from low to high. The objective of this paper is to give a brief review of these methods, their error estimates, and the related mathematical analysis. More attention is paid to the inverse medium and inverse source problems. Numerical experiments are included to illustrate the effectiveness of these methods. (topical review)
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.
Chromatid Painting for Chromosomal Inversion Detection, Phase I
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...
International Nuclear Information System (INIS)
Terai, Tomoyuki; Yasui, Motoyoshi; Yamamoto, Masataka; Kakeshita, Tomoyuki
2009-01-01
We have investigated the rearrangement of crystallographic domains (martensite variants) in Ni 2 MnGa ferromagnetic shape memory alloy and CoO antiferromagnetic oxide by applying magnetic field up to 8.0 MA/m. From the result of optical microscope observation of Ni 2 MnGa single crystal, when a magnetic field is applied along [001] p (p represents a parent phase), the rearrangement of crystallographic domains occurs and the single domain state is obtained below T Ms = 202 K. The same rearrangement occurs but partially when a magnetic field is applied along [110] p . On the other hand, when a magnetic field is applied along [111] p , the rearrangement does not occur. In case of the CoO single crystal, when a magnetic field is applied along [001] p below T Ms = 293 K, the rearrangement occurs at 170 K ≤ T ≤ 293 K, but does not occur at T p and [111] p , the rearrangement does not occur below T Ms . In order to explain the rearrangement in the alloy and the oxide, we have evaluated the magnetic shear stress, τ mag , which is derived from the difference in magnetic energy among crystallographic domains and have compared it with the shear stress required for the twinning plane movement, τ req . As a result, we have found that the rearrangement occurs when the value of τ mag is larger than or equal to the value of τ req for the present alloy and oxide.
Energy Technology Data Exchange (ETDEWEB)
Silva, J.M.; Baêta Júnior, E.S.; Moraes, N.R.D.C.; Botelho, R.A. [Department of Mechanical and Materials Engineering, Military Institute of Engineering (IME), Praça General Tibúrcio, 80,Urca, Rio de Janeiro/RJ (Brazil); Felix, R.A.C. [Scientific Instrumentation and Mechanical Technology Laboratory, Brazilian Center for Physics Research (CBPF), Rua Dr. Xavier Sigaud, 150-Urca, Rio de Janeiro-RJ (Brazil); Brandao, L., E-mail: brandao@ime.eb.br [Department of Mechanical and Materials Engineering, Military Institute of Engineering (IME), Praça General Tibúrcio, 80,Urca, Rio de Janeiro/RJ (Brazil)
2017-01-01
The purpose of this work was to study the influence of different kinds of rolling on the magnetic properties of NOG steel, an electric steel widely used in electrical motors. These properties are highly correlated with the crystallographic texture of the material, which can be changed by rolling. Three kinds of rolling were examined: conventional rolling, cross-rolling and asymmetrical rolling. The crystallographic texture was determined by X-ray diffraction and the magnetic properties were calculated from a theoretical model that related the magnetic induction to crystallographic texture through the anisotropy energy. The results show that cross-rolling yields higher values of magnetic induction than the other processes. - Highlights: • The B{sub 50} of NOG steels was evaluated via texture for different rolling processes. • On comparison to all processes used, the cross-rolling led to highest average B{sub 50}. • Cross-rolling enhances Goss and γ-fiber after annealing. • The better B{sub 50} values were obtained for symmetrical and cross-rolling processes. • For asymmetric rolling process, cylinder diameter ratio changed slightly the texture.
Huschmann, Franziska U; Linnik, Janina; Sparta, Karine; Ühlein, Monika; Wang, Xiaojie; Metz, Alexander; Schiebel, Johannes; Heine, Andreas; Klebe, Gerhard; Weiss, Manfred S; Mueller, Uwe
2016-05-01
Crystallographic screening of the binding of small organic compounds (termed fragments) to proteins is increasingly important for medicinal chemistry-oriented drug discovery. To enable such experiments in a widespread manner, an affordable 96-compound library has been assembled for fragment screening in both academia and industry. The library is selected from already existing protein-ligand structures and is characterized by a broad ligand diversity, including buffer ingredients, carbohydrates, nucleotides, amino acids, peptide-like fragments and various drug-like organic compounds. When applied to the model protease endothiapepsin in a crystallographic screening experiment, a hit rate of nearly 10% was obtained. In comparison to other fragment libraries and considering that no pre-screening was performed, this hit rate is remarkably high. This demonstrates the general suitability of the selected compounds for an initial fragment-screening campaign. The library composition, experimental considerations and time requirements for a complete crystallographic fragment-screening campaign are discussed as well as the nine fully refined obtained endothiapepsin-fragment structures. While most of the fragments bind close to the catalytic centre of endothiapepsin in poses that have been observed previously, two fragments address new sites on the protein surface. ITC measurements show that the fragments bind to endothiapepsin with millimolar affinity.
Huschmann, Franziska U.; Linnik, Janina; Sparta, Karine; Ühlein, Monika; Wang, Xiaojie; Metz, Alexander; Schiebel, Johannes; Heine, Andreas; Klebe, Gerhard; Weiss, Manfred S.; Mueller, Uwe
2016-01-01
Crystallographic screening of the binding of small organic compounds (termed fragments) to proteins is increasingly important for medicinal chemistry-oriented drug discovery. To enable such experiments in a widespread manner, an affordable 96-compound library has been assembled for fragment screening in both academia and industry. The library is selected from already existing protein–ligand structures and is characterized by a broad ligand diversity, including buffer ingredients, carbohydrates, nucleotides, amino acids, peptide-like fragments and various drug-like organic compounds. When applied to the model protease endothiapepsin in a crystallographic screening experiment, a hit rate of nearly 10% was obtained. In comparison to other fragment libraries and considering that no pre-screening was performed, this hit rate is remarkably high. This demonstrates the general suitability of the selected compounds for an initial fragment-screening campaign. The library composition, experimental considerations and time requirements for a complete crystallographic fragment-screening campaign are discussed as well as the nine fully refined obtained endothiapepsin–fragment structures. While most of the fragments bind close to the catalytic centre of endothiapepsin in poses that have been observed previously, two fragments address new sites on the protein surface. ITC measurements show that the fragments bind to endothiapepsin with millimolar affinity. PMID:27139825
International Nuclear Information System (INIS)
Ye, Dong; Li, Shaohong; Li, Jun; Jiang, Wen; Su, Jie; Zhao, Kunyu
2015-01-01
Effect of carbides and crystallographic orientation relationship on the formation mechanism of reversed austenite of economical Cr12 super martensitic stainless steel (SMSS) has been investigated mainly by transmission electron microscopy (TEM) and electron backscatter diffraction (EBSD). The results indicate that the M_2_3C_6 precipitation and the formation of the reversed austenite have the interaction effect during tempering process in SMSS. The reversed austenite forms intensively at the sub-block boundary and the lath boundary within a misorientation range of 0–60°. M_2_3C_6 has the same crystallographic orientation relationship with reversed austenite. There are two different kinds of formation modes for reversed austenite. One is a nondiffusional shear reversion; the other is a diffusion transformation. Both are strictly limited by crystallographic orientation relationship. The austenite variants are limited to two kinds within one packet and five kinds within one prior austenite grain. - Highlights: • Reversed austenite forms at martensite boundaries with misorientation of 0–60° • M_2_3C_6 precipitation and reversed austenite formation have the interaction effect. • Two austenite variants with different orientations can be formed inside a packet. • Two reversed austenite formation modes: shear reversion; diffusion transformation
Energy Technology Data Exchange (ETDEWEB)
Ye, Dong; Li, Shaohong; Li, Jun; Jiang, Wen [Faculty of Materials Science and Engineering, Kunming University of Science and Technology, Kunming 650093 (China); Su, Jie [Institute for Structural Materials, Central Iron and Steel Research Institute, Beijing 100081 (China); Zhao, Kunyu, E-mail: kyzhaoy@sina.com [Faculty of Materials Science and Engineering, Kunming University of Science and Technology, Kunming 650093 (China)
2015-11-15
Effect of carbides and crystallographic orientation relationship on the formation mechanism of reversed austenite of economical Cr12 super martensitic stainless steel (SMSS) has been investigated mainly by transmission electron microscopy (TEM) and electron backscatter diffraction (EBSD). The results indicate that the M{sub 23}C{sub 6} precipitation and the formation of the reversed austenite have the interaction effect during tempering process in SMSS. The reversed austenite forms intensively at the sub-block boundary and the lath boundary within a misorientation range of 0–60°. M{sub 23}C{sub 6} has the same crystallographic orientation relationship with reversed austenite. There are two different kinds of formation modes for reversed austenite. One is a nondiffusional shear reversion; the other is a diffusion transformation. Both are strictly limited by crystallographic orientation relationship. The austenite variants are limited to two kinds within one packet and five kinds within one prior austenite grain. - Highlights: • Reversed austenite forms at martensite boundaries with misorientation of 0–60° • M{sub 23}C{sub 6} precipitation and reversed austenite formation have the interaction effect. • Two austenite variants with different orientations can be formed inside a packet. • Two reversed austenite formation modes: shear reversion; diffusion transformation.
Haghdadi, N.; Cizek, P.; Hodgson, P. D.; Tari, V.; Rohrer, G. S.; Beladi, H.
2018-05-01
The crystallography of interfaces in a duplex stainless steel having an equiaxed microstructure produced through the ferrite to austenite diffusive phase transformation has been studied. The five-parameter interface character distribution revealed a high anisotropy in habit planes for the austenite-ferrite and austenite-austenite interfaces for different lattice misorientations. The austenite and ferrite habit planes largely terminated on (1 1 1) and (1 1 0) planes, respectively, for the austenite-ferrite interfaces associated with Kurdjumov-Sachs (K-S) and Nishiyama-Wasserman (N-W) orientation relationships. This was mostly attributed to the crystallographic preference associated with the phase transformation. For the austenite-ferrite interfaces with orientation relationships which are neither K-S nor N-W, both austenite and ferrite habit planes had (1 1 1) orientations. Σ3 twin boundaries comprised the majority of austenite-austenite interfaces, mostly showing a pure twist character and terminating on (1 1 1) planes due to the minimum energy configuration. The second highest populated austenite-austenite boundary was Σ9, which tended to have grain boundary planes in the tilt zone due to the geometrical constraints. Furthermore, the intervariant crystallographic plane distribution associated with the K-S orientation relationship displayed a general tendency for the austenite habit planes to terminate with the (1 1 1) orientation, mainly due to the crystallographic preference associated with the phase transformation.
Topological inversion for solution of geodesy-constrained geophysical problems
Saltogianni, Vasso; Stiros, Stathis
2015-04-01
Geodetic data, mostly GPS observations, permit to measure displacements of selected points around activated faults and volcanoes, and on the basis of geophysical models, to model the underlying physical processes. This requires inversion of redundant systems of highly non-linear equations with >3 unknowns; a situation analogous to the adjustment of geodetic networks. However, in geophysical problems inversion cannot be based on conventional least-squares techniques, and is based on numerical inversion techniques (a priori fixing of some variables, optimization in steps with values of two variables each time to be regarded fixed, random search in the vicinity of approximate solutions). Still these techniques lead to solutions trapped in local minima, to correlated estimates and to solutions with poor error control (usually sampling-based approaches). To overcome these problems, a numerical-topological, grid-search based technique in the RN space is proposed (N the number of unknown variables). This technique is in fact a generalization and refinement of techniques used in lighthouse positioning and in some cases of low-accuracy 2-D positioning using Wi-Fi etc. The basic concept is to assume discrete possible ranges of each variable, and from these ranges to define a grid G in the RN space, with some of the gridpoints to approximate the true solutions of the system. Each point of hyper-grid G is then tested whether it satisfies the observations, given their uncertainty level, and successful grid points define a sub-space of G containing the true solutions. The optimal (minimal) space containing one or more solutions is obtained using a trial-and-error approach, and a single optimization factor. From this essentially deterministic identification of the set of gridpoints satisfying the system of equations, at a following step, a stochastic optimal solution is computed corresponding to the center of gravity of this set of gridpoints. This solution corresponds to a
Sharp Boundary Inversion of 2D Magnetotelluric Data using Bayesian Method.
Zhou, S.; Huang, Q.
2017-12-01
Normally magnetotelluric(MT) inversion method cannot show the distribution of underground resistivity with clear boundary, even if there are obviously different blocks. Aiming to solve this problem, we develop a Bayesian structure to inverse 2D MT sharp boundary data, using boundary location and inside resistivity as the random variables. Firstly, we use other MT inversion results, like ModEM, to analyze the resistivity distribution roughly. Then, we select the suitable random variables and change its data format to traditional staggered grid parameters, which can be used to do finite difference forward part. Finally, we can shape the posterior probability density(PPD), which contains all the prior information and model-data correlation, by Markov Chain Monte Carlo(MCMC) sampling from prior distribution. The depth, resistivity and their uncertainty can be valued. It also works for sensibility estimation. We applied the method to a synthetic case, which composes two large abnormal blocks in a trivial background. We consider the boundary smooth and the near true model weight constrains that mimic joint inversion or constrained inversion, then we find that the model results a more precise and focused depth distribution. And we also test the inversion without constrains and find that the boundary could also be figured, though not as well. Both inversions have a good valuation of resistivity. The constrained result has a lower root mean square than ModEM inversion result. The data sensibility obtained via PPD shows that the resistivity is the most sensible, center depth comes second and both sides are the worst.
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.
Inverse kinematic-based robot control
Wolovich, W. A.; Flueckiger, K. F.
1987-01-01
A fundamental problem which must be resolved in virtually all non-trivial robotic operations is the well-known inverse kinematic question. More specifically, most of the tasks which robots are called upon to perform are specified in Cartesian (x,y,z) space, such as simple tracking along one or more straight line paths or following a specified surfacer with compliant force sensors and/or visual feedback. In all cases, control is actually implemented through coordinated motion of the various links which comprise the manipulator; i.e., in link space. As a consequence, the control computer of every sophisticated anthropomorphic robot must contain provisions for solving the inverse kinematic problem which, in the case of simple, non-redundant position control, involves the determination of the first three link angles, theta sub 1, theta sub 2, and theta sub 3, which produce a desired wrist origin position P sub xw, P sub yw, and P sub zw at the end of link 3 relative to some fixed base frame. Researchers outline a new inverse kinematic solution and demonstrate its potential via some recent computer simulations. They also compare it to current inverse kinematic methods and outline some of the remaining problems which will be addressed in order to render it fully operational. Also discussed are a number of practical consequences of this technique beyond its obvious use in solving the inverse kinematic question.
QCD-instantons and conformal inversion symmetry
International Nuclear Information System (INIS)
Klammer, D.
2006-07-01
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.)
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.)
Varying prior information in Bayesian inversion
International Nuclear Information System (INIS)
Walker, Matthew; Curtis, Andrew
2014-01-01
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. (paper)
Alternating minimisation for glottal inverse filtering
International Nuclear Information System (INIS)
Bleyer, Ismael Rodrigo; Lybeck, Lasse; Auvinen, Harri; Siltanen, Samuli; Airaksinen, Manu; Alku, Paavo
2017-01-01
A new method is proposed for solving the glottal inverse filtering (GIF) problem. The goal of GIF is to separate an acoustical speech signal into two parts: the glottal airflow excitation and the vocal tract filter. To recover such information one has to deal with a blind deconvolution problem. This ill-posed inverse problem is solved under a deterministic setting, considering unknowns on both sides of the underlying operator equation. A stable reconstruction is obtained using a double regularization strategy, alternating between fixing either the glottal source signal or the vocal tract filter. This enables not only splitting the nonlinear and nonconvex problem into two linear and convex problems, but also allows the use of the best parameters and constraints to recover each variable at a time. This new technique, called alternating minimization glottal inverse filtering (AM-GIF), is compared with two other approaches: Markov chain Monte Carlo glottal inverse filtering (MCMC-GIF), and iterative adaptive inverse filtering (IAIF), using synthetic speech signals. The recent MCMC-GIF has good reconstruction quality but high computational cost. The state-of-the-art IAIF method is computationally fast but its accuracy deteriorates, particularly for speech signals of high fundamental frequency ( F 0). The results show the competitive performance of the new method: With high F 0, the reconstruction quality is better than that of IAIF and close to MCMC-GIF while reducing the computational complexity by two orders of magnitude. (paper)
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.
Energy Technology Data Exchange (ETDEWEB)
Wang, Yimin; Long, Mary C.; Ranganathan, Senthil; Escuyer, Vincent; Parker, William B.; Li, Rongbao, E-mail: li@sri.org [Southern Research Institute, 2000 Ninth Avenue South, Birmingham, Alabama 35205 (United States)
2005-06-01
Adenosine kinase from M. tuberculosis has been overexpressed, purified and crystallized in the presence of adenosine. Structure determination using molecular replacement with diffraction data collected at 2.2 Å reveals a dimeric structure. Adenosine kinase from Mycobacterium tuberculosis is the only prokaryotic adenosine kinase that has been isolated and characterized. The enzyme catalyzes the phosphorylation of adenosine to adenosine monophosphate and is involved in the activation of 2-methyladenosine, a compound that has demonstrated selective activity against M. tuberculosis. The mechanism of action of 2-methyladenosine is likely to be different from those of current tuberculosis treatments and this compound (or other adenosine analogs) may prove to be a novel therapeutic intervention for this disease. The M. tuberculosis adenosine kinase was overexpressed in Escherichia coli and the enzyme was purified with activity comparable to that reported previously. The protein was crystallized in the presence of adenosine using the vapour-diffusion method. The crystals diffracted X-rays to high resolution and a complete data set was collected to 2.2 Å using synchrotron radiation. The crystal belonged to space group P3{sub 1}21, with unit-cell parameters a = 70.2, c = 111.6 Å, and contained a single protein molecule in the asymmetric unit. An initial structural model of the protein was obtained by the molecular-replacement method, which revealed a dimeric structure. The monomers of the dimer were related by twofold crystallographic symmetry. An understanding of how the M. tuberculosis adenosine kinase differs from the human homolog should aid in the design of more potent and selective antimycobacterial agents that are selectively activated by this enzyme.
International Nuclear Information System (INIS)
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.
2017-01-01
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.
Microstructure and crystallographic texture evolution during TIG welding of zircaloy-2 material
International Nuclear Information System (INIS)
Jha, S.K.; Singh, R.P.; Singh, V.K.; Ramanathan, R.; Samjdar, I.; Srivastava, D.; Tewari, R.; Dey, G.K.
2005-01-01
Zirconium and its alloys are extensively used as structural materials in nuclear reactors, because of better neutron economy, good corrosion resistance in water and good mechanical properties at operating temperature. Zircaloy-2 and zircaloy-4 are widely used in both pressurized water reactors (PWR) and boiling water reactors (BWR) as fuel cladding materials and as calandria tube and pressure tube materials in pressurized heavy water reactors (PHWR). The satisfactory performance and the life of the reactor components depend mainly upon their mechanical properties, corrosion properties and dimensional stability in the reactor condition, which are strong function of metallurgical parameters such as microstructure and texture. Therefore, for best performance of the reactor components these parameters are optimized during their fabrication. The microstructure and texture of the zircaloy-2 components are expected to get modified during the welding of the components. In this study the evolution of the microstructure and texture has been investigated as a function of the welding parameters. Heat input was varied the current and welding time. A variety of analytical techniques have been applied for the study on microstructure and texture of the welds. Optical microscopy and electron microscopy were used to evaluate the detailed microstructure. X-ray diffraction (XRD) was used investigate the crystallographic textures among the base metal, heat affected zone and fusion zone. Particular attention was focused on the determination of microtexture in weld by using electron backscatter diffraction (EBSD) technique. After that, an effort was put to compare the results of X-ray macro-texture and EBS-microtexture. (author)
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.
Lithium insertion in the two crystallographic forms of the binary-phase Mo15Se19
Tarascon, J. M.; Murphy, D. W.
1986-02-01
Compounds which can undergo topotactic insertion of lithium are of potential technological importance in secondary lithium batteries. In this paper we present the chemical and electrochemical insertion of lithium into the binary-phase Mo15Se19, which can exist in two crystallographic forms, denoted AA and BB, when prepared from In3Mo15Se19 and In2Mo15Se19, respectively. We show that both forms can reversibly accommodate up to eight lithium atoms, yielding two new series of compounds of formula LixMo15Se19. This behavior is consistent with the electronic structure of the host material predicted from band-structure calculations. The room-temperature phase diagram of both LixMo15Se19 systems as a function of x has been established using electrochemical test cells (based on Mo15Se19 as the cathode), and in situ x-ray measurements as the cells discharge. Both LixMo15Se19 systems contain three single-phase domains as a function of x: two hexagonal phases and an orthorhombic phase. The nature of the transitions between these single phases and the variation of the lattice parameters within a single-phase domain are reported. While the mechanism of intercalation of lithium is similar for both Mo15Se19 forms, there is a drastic difference in Li intercalation behavior for the parent indium phases In2Mo15Se19 and In3Mo15Se19. We found that In2Mo15Se19 can reversibly incorporate 6.4 lithium atoms while In3Mo15Se19 does not react. This behavior is explained on the basis of structural considerations.
Lithium insertion in the two crystallographic forms of the binary-phase Mo15Se19
International Nuclear Information System (INIS)
Tarascon, J.M.; Murphy, D.W.
1986-01-01
Compounds which can undergo topotactic insertion of lithium are of potential technological importance in secondary lithium batteries. In this paper we present the chemical and electrochemical insertion of lithium into the binary-phase Mo 15 Se 19 , which can exist in two crystallographic forms, denoted AA and BB, when prepared from In 3 Mo 15 Se 19 and In 2 Mo 15 Se 19 , respectively. We show that both forms can reversibly accommodate up to eight lithium atoms, yielding two new series of compounds of formula Li/sub x/Mo 15 Se 19 . This behavior is consistent with the electronic structure of the host material predicted from band-structure calculations. The room-temperature phase diagram of both Li/sub x/Mo 15 Se 19 systems as a function of x has been established using electrochemical test cells (based on Mo 15 Se 19 as the cathode), and in situ x-ray measurements as the cells discharge. Both Li/sub x/Mo 15 Se 19 systems contain three single-phase domains as a function of x: two hexagonal phases and an orthorhombic phase. The nature of the transitions between these single phases and the variation of the lattice parameters within a single-phase domain are reported. While the mechanism of intercalation of lithium is similar for both Mo 15 Se 19 forms, there is a drastic difference in Li intercalation behavior for the parent indium phases In''Mo 15 Se 19 and In 3 Mo 15 Se 19 . We found that In 2 Mo 15 Se 19 can reversibly incorporate 6.4 lithium atoms while In 3 Mo 15 Se 19 does not react. This behavior is explained on the basis of structural considerations
International Nuclear Information System (INIS)
Wang, Yimin; Long, Mary C.; Ranganathan, Senthil; Escuyer, Vincent; Parker, William B.; Li, Rongbao
2005-01-01
Adenosine kinase from M. tuberculosis has been overexpressed, purified and crystallized in the presence of adenosine. Structure determination using molecular replacement with diffraction data collected at 2.2 Å reveals a dimeric structure. Adenosine kinase from Mycobacterium tuberculosis is the only prokaryotic adenosine kinase that has been isolated and characterized. The enzyme catalyzes the phosphorylation of adenosine to adenosine monophosphate and is involved in the activation of 2-methyladenosine, a compound that has demonstrated selective activity against M. tuberculosis. The mechanism of action of 2-methyladenosine is likely to be different from those of current tuberculosis treatments and this compound (or other adenosine analogs) may prove to be a novel therapeutic intervention for this disease. The M. tuberculosis adenosine kinase was overexpressed in Escherichia coli and the enzyme was purified with activity comparable to that reported previously. The protein was crystallized in the presence of adenosine using the vapour-diffusion method. The crystals diffracted X-rays to high resolution and a complete data set was collected to 2.2 Å using synchrotron radiation. The crystal belonged to space group P3 1 21, with unit-cell parameters a = 70.2, c = 111.6 Å, and contained a single protein molecule in the asymmetric unit. An initial structural model of the protein was obtained by the molecular-replacement method, which revealed a dimeric structure. The monomers of the dimer were related by twofold crystallographic symmetry. An understanding of how the M. tuberculosis adenosine kinase differs from the human homolog should aid in the design of more potent and selective antimycobacterial agents that are selectively activated by this enzyme
Energy Technology Data Exchange (ETDEWEB)
Moya Riffo, A., E-mail: alvaromoya@cab.cnea.gov.ar [Neutron Physics Department, Centro Atómico Bariloche, CNEA-CONICET (Argentina); Vicente Alvarez, M.A.; Santisteban, J.R. [Neutron Physics Department, Centro Atómico Bariloche, CNEA-CONICET (Argentina); Vizcaino, P. [Zirconium Technology Department, Centro Atómico Ezeiza, CNEA-CONICET (Argentina); Limandri, S. [Facultad de Matemática, Astronomía y Física, Universidad Nacional de Córdoba (Argentina); Daymond, M.R.; Kerr, D. [Dept. Mechanical and Materials Engineering, Queen' s University, Kingston, Ontario (Canada); Okasinski, J.; Almer, J. [Advanced Photon Source, Argonne National Laboratory, Argonne (United States); Vogel, S.C. [Los Alamos Neutron Science Center, Los Alamos National Laboratory, Los Alamos, NM (United States)
2017-05-15
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.
Analysis of crystallographic preferred orientations of experimentally deformed Black Hills Quartzite
Kilian, Rüdiger; Heilbronner, Renée
2017-10-01
The crystallographic preferred orientations (textures) of three samples of Black Hills Quartzite (BHQ) deformed experimentally in the dislocation creep regimes 1, 2 and 3 (according to Hirth and Tullis, 1992) have been analyzed using electron backscatter diffraction (EBSD). All samples were deformed to relatively high strain at temperatures of 850 to 915 °C and are almost completely dynamically recrystallized. A texture transition from peripheral [c] axes in regime 1 to a central [c] maximum in regime 3 is observed. Separate pole figures are calculated for different grain sizes, aspect ratios and long-axis trends of grains, and high and low levels of intragranular deformation intensity as measured by the mean grain kernel average misorientation (gKAM). Misorientation relations are analyzed for grains of different texture components (named Y, B, R and σ grains, with reference to previously published prism, basal, rhomb and σ1 grains). Results show that regimes 1 and 3 correspond to clear end-member textures, with regime 2 being transitional. Texture strength and the development of a central [c]-axis maximum from a girdle distribution depend on deformation intensity at the grain scale and on the contribution of dislocation creep, which increases towards regime 3. Adding to this calculations of resolved shear stresses and misorientation analysis, it becomes clear that the peripheral [c]-axis maximum in regime 1 is not due to deformation by basal a slip. Instead, we interpret the texture transition as a result of different texture forming processes, one being more efficient at high stresses (nucleation or growth of grains with peripheral [c] axes), the other depending on strain (dislocation glide involving prism and rhomb a slip systems), and not as a result of temperature-dependent activity of different slip systems.
Determination of the activation energy of A-center in the uniaxially deformed n-Ge single crystals
Directory of Open Access Journals (Sweden)
S. V. Luniov
2017-08-01
Full Text Available Based on the decisions of electroneutrality equation and experimental results of measurements of the piezo-Hall-effect the dependences of activation energy of the deep level A-center depending on the uniaxial pressure along the crystallographic directions [100], [110] and [111] for n-Ge single crystals, irradiated by the electrons with energy 10 MeV are obtained. Using the method of least squares approximational polynomials for the calculation of these dependences are obtained. It is shown that the activation energy of A-center deep level decreases linearly for the entire range of uniaxial pressure along the crystallographic direction [100]. For the cases of uniaxial deformation along the crystallographic directions [110] and [111] decrease of the activation energy according to the linear law is observed only at high uniaxial pressures, when the A-center deep level interacts with the minima of the germanium conduction band, which proved the lower at the deformation. The various dependences of the activation energy of A-center depending on the orientation of the axis of deformation may be connected with features of its microstructure.
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
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.
International Nuclear Information System (INIS)
Sun, Jie; Fu, Li; Liu, Hongwei; Ringer, S.P.; Liu, Zongwen
2015-01-01
Graphical abstract: The growth morphology and detailed crystallography of Hg 5 In 2 Te 8 precipitates in Hg 3 In 2 Te 6 matrix to has been interpreted by means of transmission electron microscopy and invariant element deformation model. Three crystallographic equivalent variants of Hg 5 In 2 Te 8 precipitates in Hg 3 In 2 Te 6 matrix were found to have different growth directions and habit planes. Such growth morphology is fully attributed to the lattice shrinkage induced by vacancy ordering under high temperature in Hg 5 In 2 Te 8 . Through near coincident site lattice and invariant strain calculation, the morphology and crystallographic features of the precipitate has been successfully interpreted. - Highlights: • The growth morphology of Hg 5 In 2 Te 8 precipitates in Hg 3 In 2 Te 6 was observed by TEM. • Near-CSL calculation show 0.7577% lattice shrinkage of Hg 5 In 2 Te 8 at high temperature. • All the involved factors have inverse relationship with the move speed of interface. • The calculated crystallography features of Hg 5 In 2 Te 8 agree well with the TEM results. - Abstract: Generally, the crystal growth morphology in liquid or vapor was controlled by chemical potential, while that in solid solute was restricted by 3D strain matching between matrix and secondary phase. It is already known that the growth and evolution of the morphology of secondary phase during the solid phase transformation are highly determined by the variation of interface energy induced by lattice mismatch. In this work, the growth morphology and crystallography of Hg 5 In 2 Te 8 precipitates in Hg 3 In 2 Te 6 matrix were investigated by means of transmission electron microscopy (TEM). It was found that the growth of Hg 5 In 2 Te 8 precipitates displayed an unusual growth morphology which contain three crystallographically equivalent variants with different growth directions in Hg 3 In 2 Te 6 matrix, suggesting a slight lattice constant variation of Hg 5 In 2 Te 8 precipitate
Inverse osmotic process for radioactive laundry waste
Energy Technology Data Exchange (ETDEWEB)
Ebara, K; Takahashi, S; Sugimoto, Y; Yusa, H; Hyakutake, H
1977-01-07
Purpose: To effectively recover the processing amount reduced in a continuous treatment. Method: Laundry waste containing radioactive substances discharged from a nuclear power plant is processed in an inverse osmotic process while adding starch digesting enzymes such as amylase and takadiastase, as well as soft spherical bodies such as sponge balls of a particle diameter capable of flowing in the flow of the liquid wastes along the inverse osmotic membrane pipe and having such a softness and roundness as not to damage the inverse osmotic membrane. This process can remove the floating materials such as thread dusts or hairs deposited on the membrane surface by the action of the soft elastic balls and remove paste or the like through decomposition by the digesting enzymes. Consequently, effective recovery can be attained for the reduced processing amount.
Inverse Kinematic Analysis Of A Quadruped Robot
Directory of Open Access Journals (Sweden)
Muhammed Arif Sen
2017-09-01
Full Text Available This paper presents an inverse kinematics program of a quadruped robot. The kinematics analysis is main problem in the manipulators and robots. Dynamic and kinematic structures of quadruped robots are very complex compared to industrial and wheeled robots. In this study inverse kinematics solutions for a quadruped robot with 3 degrees of freedom on each leg are presented. Denavit-Hartenberg D-H method are used for the forward kinematic. The inverse kinematic equations obtained by the geometrical and mathematical methods are coded in MATLAB. And thus a program is obtained that calculate the legs joint angles corresponding to desired various orientations of robot and endpoints of legs. Also the program provides the body orientations of robot in graphical form. The angular positions of joints obtained corresponding to desired different orientations of robot and endpoints of legs are given in this study.
FAST INVERSION OF SOLAR Ca II SPECTRA
International Nuclear Information System (INIS)
Beck, C.; Choudhary, D. P.; Rezaei, R.; Louis, R. E.
2015-01-01
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 τ ∼ –3 and increases to values of 2.5 and 4 at log τ = –6 in the quiet Sun and the umbra, respectively
Probabilistic inversion for chicken processing lines
International Nuclear Information System (INIS)
Cooke, Roger M.; Nauta, Maarten; Havelaar, Arie H.; Fels, Ine van der
2006-01-01
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
Enzymatic Inverse Opal Hydrogel Particles for Biocatalyst.
Wang, Huan; Gu, Hongcheng; Chen, Zhuoyue; Shang, Luoran; Zhao, Ze; Gu, Zhongze; Zhao, Yuanjin
2017-04-19
Enzymatic carriers have a demonstrated value for chemical reactions and industrial applications. Here, we present a novel kind of inverse opal hydrogel particles as the enzymatic carriers. The particles were negatively replicated from spherical colloidal crystal templates by using magnetic nanoparticles tagged acrylamide hydrogel. Thus, they were endowed with the features of monodispersity, small volume, complete penetrating structure, and controllable motion, which are all beneficial for improving the efficiency of biocatalysis. In addition, due to the ordered porous nanostructure, the inverse opal hydrogel particles were imparted with unique photonic band gaps (PBGs) and vivid structural colors for encoding varieties of immobilized enzymes and for constructing a multienzymes biocatalysis system. These features of the inverse opal hydrogel particles indicate that they are ideal enzymatic carriers for biocatalysis.
Inverse problems in linear transport theory
International Nuclear Information System (INIS)
Dressler, K.
1988-01-01
Inverse problems for a class of linear kinetic equations are investigated. The aim is to identify the scattering kernel of a transport equation (corresponding to the structure of a background medium) by observing the 'albedo' part of the solution operator for the corresponding direct initial boundary value problem. This means to get information on some integral operator in an integrodifferential equation through on overdetermined boundary value problem. We first derive a constructive method for solving direct halfspace problems and prove a new factorization theorem for the solutions. Using this result we investigate stationary inverse problems with respect to well posedness (e.g. reduce them to classical ill-posed problems, such as integral equations of first kind). In the time-dependent case we show that a quite general inverse problem is well posed and solve it constructively. (orig.)
Optimization and Inverse Design of Pump Impeller
International Nuclear Information System (INIS)
Miyauchi, S; Matsumoto, H; Sano, M; Kassai, N; Zhu, B; Luo, X; Piao, B
2012-01-01
As for pump impellers, the meridional flow channel and blade-to-blade flow channel, which are relatively independent of each other but greatly affect performance, are designed in parallel. And the optimization design is used for the former and the inverse design is used for the latter. To verify this new design method, a mixed-flow impeller was made. Next, we use Tani's inverse design method for the blade loading of inverse design. It is useful enough to change a deceleration rate freely and greatly. And it can integrally express the rear blade loading of various methods by NACA, Zangeneh and Stratford. We controlled the deceleration rate by shape parameter m, and its value became almost same with Tani's recommended value of the laminar airfoil.
Fuzzy logic guided inverse treatment planning
International Nuclear Information System (INIS)
Yan Hui; Yin Fangfang; Guan Huaiqun; Kim, Jae Ho
2003-01-01
A fuzzy logic technique was applied to optimize the weighting factors in the objective function of an inverse treatment planning system for intensity-modulated radiation therapy (IMRT). Based on this technique, the optimization of weighting factors is guided by the fuzzy rules while the intensity spectrum is optimized by a fast-monotonic-descent method. The resultant fuzzy logic guided inverse planning system is capable of finding the optimal combination of weighting factors for different anatomical structures involved in treatment planning. This system was tested using one simulated (but clinically relevant) case and one clinical case. The results indicate that the optimal balance between the target dose and the critical organ dose is achieved by a refined combination of weighting factors. With the help of fuzzy inference, the efficiency and effectiveness of inverse planning for IMRT are substantially improved
Applications of inverse and algebraic scattering theories
Energy Technology Data Exchange (ETDEWEB)
Amos, K. [Qinghua Univ., Beijing, BJ (China). Dept. of Physics
1997-06-01
Inverse scattering theories, algebraic scattering theory and exactly solvable scattering potentials are diverse ways by which scattering potentials can be defined from S-functions specified by fits to fixed energy, quantal scattering data. Applications have been made in nuclear (heavy ion and nucleon-nucleus scattering), atomic and molecular (electron scattering from simple molecules) systems. Three inverse scattering approaches are considered in detail; the semiclassical WKB and fully quantal Lipperheide-Fiedeldey method, than algebraic scattering theory is applied to heavy ion scattering and finally the exactly solvable Ginocchio potentials. Some nuclear results are ambiguous but the atomic and molecular inversion potentials are in good agreement with postulated forms. 21 refs., 12 figs.
Inverse osmotic process for radioactive laundry waste
International Nuclear Information System (INIS)
Ebara, Katsuya; Takahashi, Sankichi; Sugimoto, Yoshikazu; Yusa, Hideo; Hyakutake, Hiroshi.
1977-01-01
Purpose: To effectively recover the processing amount reduced in a continuous treatment. Method: Laundry waste containing radioactive substances discharged from a nuclear power plant is processed in an inverse osmotic process while adding starch digesting enzymes such as amylase and takadiastase, as well as soft spherical bodies such as sponge balls of a particle diameter capable of flowing in the flow of the liquid wastes along the inverse osmotic membrane pipe and having such a softness and roundness as not to damage the inverse osmotic membrane. This process can remove the floating materials such as thread dusts or hairs deposited on the membrane surface by the action of the soft elastic balls and remove paste or the like through decomposition by the digesting enzymes. Consequently, effective recovery can be attained for the reduced processing amount. (Furukawa, Y.)
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
Mesoscale inversion of carbon sources and sinks
International Nuclear Information System (INIS)
Lauvaux, T.
2008-01-01
Inverse methods at large scales are used to infer the spatial variability of carbon sources and sinks over the continents but their uncertainties remain large. Atmospheric concentrations integrate the surface flux variability but atmospheric transport models at low resolution are not able to simulate properly the local atmospheric dynamics at the measurement sites. However, the inverse estimates are more representative of the large spatial heterogeneity of the ecosystems compared to direct flux measurements. Top-down and bottom-up methods that aim at quantifying the carbon exchanges between the surface and the atmosphere correspond to different scales and are not easily comparable. During this phD, a mesoscale inverse system was developed to correct carbon fluxes at 8 km resolution. The high resolution transport model MesoNH was used to simulate accurately the variability of the atmospheric concentrations, which allowed us to reduce the uncertainty of the retrieved fluxes. All the measurements used here were observed during the intensive regional campaign CERES of May and June 2005, during which several instrumented towers measured CO 2 concentrations and fluxes in the South West of France. Airborne measurements allowed us to observe concentrations at high altitude but also CO 2 surface fluxes over large parts of the domain. First, the capacity of the inverse system to correct the CO 2 fluxes was estimated using pseudo-data experiments. The largest fraction of the concentration variability was attributed to regional surface fluxes over an area of about 300 km around the site locations depending on the meteorological conditions. Second, an ensemble of simulations allowed us to define the spatial and temporal structures of the transport errors. Finally, the inverse fluxes at 8 km resolution were compared to direct flux measurements. The inverse system has been validated in space and time and showed an improvement of the first guess fluxes from a vegetation model
Ensemble Kalman methods for inverse problems
International Nuclear Information System (INIS)
Iglesias, Marco A; Law, Kody J H; Stuart, Andrew M
2013-01-01
The ensemble Kalman filter (EnKF) was introduced by Evensen in 1994 (Evensen 1994 J. Geophys. Res. 99 10143–62) as a novel method for data assimilation: state estimation for noisily observed time-dependent problems. Since that time it has had enormous impact in many application domains because of its robustness and ease of implementation, and numerical evidence of its accuracy. In this paper we propose the application of an iterative ensemble Kalman method for the solution of a wide class of inverse problems. In this context we show that the estimate of the unknown function that we obtain with the ensemble Kalman method lies in a subspace A spanned by the initial ensemble. Hence the resulting error may be bounded above by the error found from the best approximation in this subspace. We provide numerical experiments which compare the error incurred by the ensemble Kalman method for inverse problems with the error of the best approximation in A, and with variants on traditional least-squares approaches, restricted to the subspace A. In so doing we demonstrate that the ensemble Kalman method for inverse problems provides a derivative-free optimization method with comparable accuracy to that achieved by traditional least-squares approaches. Furthermore, we also demonstrate that the accuracy is of the same order of magnitude as that achieved by the best approximation. Three examples are used to demonstrate these assertions: inversion of a compact linear operator; inversion of piezometric head to determine hydraulic conductivity in a Darcy model of groundwater flow; and inversion of Eulerian velocity measurements at positive times to determine the initial condition in an incompressible fluid. (paper)
Inversion variants in human and primate genomes.
Catacchio, Claudia Rita; Maggiolini, Flavia Angela Maria; D'Addabbo, Pietro; Bitonto, Miriana; Capozzi, Oronzo; Signorile, Martina Lepore; Miroballo, Mattia; Archidiacono, Nicoletta; Eichler, Evan E; Ventura, Mario; Antonacci, Francesca
2018-05-18
For many years, inversions have been proposed to be a direct driving force in speciation since they suppress recombination when heterozygous. Inversions are the most common large-scale differences among humans and great apes. Nevertheless, they represent large events easily distinguishable by classical cytogenetics, whose resolution, however, is limited. Here, we performed a genome-wide comparison between human, great ape, and macaque genomes using the net alignments for the most recent releases of genome assemblies. We identified a total of 156 putative inversions, between 103 kb and 91 Mb, corresponding to 136 human loci. Combining literature, sequence, and experimental analyses, we analyzed 109 of these loci and found 67 regions inverted in one or multiple primates, including 28 newly identified inversions. These events overlap with 81 human genes at their breakpoints, and seven correspond to sites of recurrent rearrangements associated with human disease. This work doubles the number of validated primate inversions larger than 100 kb, beyond what was previously documented. We identified 74 sites of errors, where the sequence has been assembled in the wrong orientation, in the reference genomes analyzed. Our data serve two purposes: First, we generated a map of evolutionary inversions in these genomes representing a resource for interrogating differences among these species at a functional level; second, we provide a list of misassembled regions in these primate genomes, involving over 300 Mb of DNA and 1978 human genes. Accurately annotating these regions in the genome references has immediate applications for evolutionary and biomedical studies on primates. © 2018 Catacchio et al.; Published by Cold Spring Harbor Laboratory Press.
Trimming and procrastination as inversion techniques
Backus, George E.
1996-12-01
By examining the processes of truncating and approximating the model space (trimming it), and by committing to neither the objectivist nor the subjectivist interpretation of probability (procrastinating), we construct a formal scheme for solving linear and non-linear geophysical inverse problems. The necessary prior information about the correct model xE can be either a collection of inequalities or a probability measure describing where xE was likely to be in the model space X before the data vector y0 was measured. The results of the inversion are (1) a vector z0 that estimates some numerical properties zE of xE; (2) an estimate of the error δz = z0 - zE. As y0 is finite dimensional, so is z0, and hence in principle inversion cannot describe all of xE. The error δz is studied under successively more specialized assumptions about the inverse problem, culminating in a complete analysis of the linear inverse problem with a prior quadratic bound on xE. Our formalism appears to encompass and provide error estimates for many of the inversion schemes current in geomagnetism, and would be equally applicable in geodesy and seismology if adequate prior information were available there. As an idealized example we study the magnetic field at the core-mantle boundary, using satellite measurements of field elements at sites assumed to be almost uniformly distributed on a single spherical surface. Magnetospheric currents are neglected and the crustal field is idealized as a random process with rotationally invariant statistics. We find that an appropriate data compression diagonalizes the variance matrix of the crustal signal and permits an analytic trimming of the idealized problem.
Thermal properties of carbon inverse opal photonic crystals
International Nuclear Information System (INIS)
Aliev, Ali E.; Lee, Sergey B.; Baughman, Ray H.; Zakhidov, Anvar A.
2007-01-01
The thermal conductivity of thin-wall glassy carbon and graphitic carbon inverse opals, fabricated by templating of silica opal has been measured in the temperature range 10-400 K using transient pulse method. The heat flow through 100 A-thick layers of graphite sheets tiled on spherical surfaces of empty overlapping spheres arrayed in face-centered-cubic lattices has been analyzed in term of anisotropy factor. Taking into account high anisotropy factor in graphite, γ=342, we found that the thermal conductivity of inverse opal prepared by chemical vapor deposition infiltration is limited by heat flow across the graphitic layers in bottleneck, κ-perpendicular =3.95 W/m K. The electronic contribution to the thermal conductivity, κ e(300K) =3.7x10 -3 W/m K is negligible comparing to the measured value, κ (300K) =0.33 W/m K. The obtained phonon mean free path, l=90 nm is comparable with the graphite segments between hexagonal array of interconnections
Inverse Argyll Robertson pupil in Burkitt′s lymphoma
Directory of Open Access Journals (Sweden)
Kakarla V Chalam
2008-03-01
Full Text Available Kakarla V Chalam, Shailesh K Gupta, Vikram S BrarDepartment of Ophthalmology, University of Florida Health Science Center, Jacksonville, FL, USAAbstract: We present a case of an 18 year old white male with Burkitt’s lymphoma who was operated on for hydrocephalus and subsequently referred for evaluation of new onset diplopia. On examination, his visual acuity (VA was 20/20 in both eyes with a right superior oblique palsy. His pupillary reaction to light was intact while on near gaze there was no constriction of the pupils, bilaterally. The other two responses of the near gaze triad ie, convergence and accommodation were present. These findings were suggestive of an Inverse Argyll Robertson pupil (IARP, a rare entity in the literature. We could not find a specific cause attributable to this manifestation in this patient, though we feel it may be secondary to infiltration from Burkitt’s lymphoma and/or compression from elevated intracranial pressure of the efferent pupillary near reflex pathway.Keywords: Inverse Argyll Robertson pupil, Argyll Robertson pupil, pupillary abnormalities, Burkitt’s lymphoma
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.
Vector continued fractions using a generalized inverse
International Nuclear Information System (INIS)
Haydock, Roger; Nex, C M M; Wexler, Geoffrey
2004-01-01
A real vector space combined with an inverse (involution) for vectors is sufficient to define a vector continued fraction whose parameters consist of vector shifts and changes of scale. The choice of sign for different components of the vector inverse permits construction of vector analogues of the Jacobi continued fraction. These vector Jacobi fractions are related to vector and scalar-valued polynomial functions of the vectors, which satisfy recurrence relations similar to those of orthogonal polynomials. The vector Jacobi fraction has strong convergence properties which are demonstrated analytically, and illustrated numerically
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
Inverse source problems for eddy current equations
International Nuclear Information System (INIS)
Rodríguez, Ana Alonso; Valli, Alberto; Camaño, Jessika
2012-01-01
We study the inverse source problem for the eddy current approximation of Maxwell equations. As for the full system of Maxwell equations, we show that a volume current source cannot be uniquely identified by knowledge of the tangential components of the electromagnetic fields on the boundary, and we characterize the space of non-radiating sources. On the other hand, we prove that the inverse source problem has a unique solution if the source is supported on the boundary of a subdomain or if it is the sum of a finite number of dipoles. We address the applicability of this result for the localization of brain activity from electroencephalography and magnetoencephalography measurements. (paper)
Inverse Higgs effect in nonlinear realizations
International Nuclear Information System (INIS)
Ivanov, E.A.; Ogievetskij, V.I.
1975-01-01
In theories with nonlinearly realized symmetry it is possible in a number of cases to eliminate some initial Goldstone and gauge fields by means of putting appropriate Cartan forms equal to zero. This is called the inverse Higgs phenomenon. We give a general treatment of the inverse Higgs phenomenon for gauge and space-time symmetries and consider four instructive examples which are the elimination of unessential gauge fields in chiral symmetry and in non-linearly realized supersymmetry and also the elimination of unessential Goldstone fields in the spontaneously broken conformal and projective symmetries
Kinetic equation solution by inverse kinetic method
International Nuclear Information System (INIS)
Salas, G.
1983-01-01
We propose a computer program (CAMU) which permits to solve the inverse kinetic equation. The CAMU code is written in HPL language for a HP 982 A microcomputer with a peripheral interface HP 9876 A ''thermal graphic printer''. The CAMU code solves the inverse kinetic equation by taking as data entry the output of the ionization chambers and integrating the equation with the help of the Simpson method. With this program we calculate the evolution of the reactivity in time for a given disturbance
Direct and inverse scattering for viscoelastic media
International Nuclear Information System (INIS)
Ammicht, E.; Corones, J.P.; Krueger, R.J.
1987-01-01
A time domain approach to direct and inverse scattering problems for one-dimensional viscoelastic media is presented. Such media can be characterized as having a constitutive relation between stress and strain which involves the past history of the strain through a memory function, the relaxation modulus. In the approach in this article, the relaxation modulus of a material is shown to be related to the reflection properties of the material. This relation provides a constructive algorithm for direct and inverse scattering problems. A numerical implementation of this algorithm is tested on several problems involving realistic relaxation moduli
Inverse statistical approach in heartbeat time series
International Nuclear Information System (INIS)
Ebadi, H; Shirazi, A H; Mani, Ali R; Jafari, G R
2011-01-01
We present an investigation on heart cycle time series, using inverse statistical analysis, a concept borrowed from studying turbulence. Using this approach, we studied the distribution of the exit times needed to achieve a predefined level of heart rate alteration. Such analysis uncovers the most likely waiting time needed to reach a certain change in the rate of heart beat. This analysis showed a significant difference between the raw data and shuffled data, when the heart rate accelerates or decelerates to a rare event. We also report that inverse statistical analysis can distinguish between the electrocardiograms taken from healthy volunteers and patients with heart failure
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...... 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....
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.
The Syed temporary interstitial iridium gynaecological implant: an inverse planning system
International Nuclear Information System (INIS)
Fung, Albert Y.C.
2002-01-01
Patients with advanced gynaecological cancer are often treated with a temporary interstitial implant using the Syed template and Ir-192 ribbons at the Memorial Sloan-Kettering Cancer Center. Urgency in planning is great. We created a computerized inverse planning system for the Syed temporary gynaecological implant, which optimized the ribbon strengths a few seconds after catheter digitization. Inverse planning was achieved with simulated annealing. We discovered that hand-drawn target volumes had drawbacks; hence instead of producing a grid of points based on target volume, the optimization points were generated directly from the catheter positions without requiring an explicit target volume. Since all seeds in the same ribbon had the same strength, the minimum doses were located at both ends of the implant. Optimization points generated at both ends ensured coverage of the whole implant. Inverse planning took only a few seconds, and generated plans that provide a good starting point for manual improvement. (author)
Interaction distances in oxides, sulfides and selenides with face-centered packing
International Nuclear Information System (INIS)
Kesler, Ya.A.
1993-01-01
Concept of characteristic distances (CD) was specified with account of the principle of topologically face-centered anion packing: calculation method was presented and boundary conditions of CD concept applicability were considered. Tables of CD in oxides, sulfides and selenides, obtained in result of self-consistent calculations on the basis of experimental crystallographic data, are presented. Pair correlations between CD in oxides, sulfides and selenides were considered, their relationship with cation electron structure was established. Peculiarities of chemical bond in oxides, sulfides and selenides with face-centered anion packing were discussed
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.
Inverse Kinematics With Closed Form Solution For Denso Robot Manipulator
Ikhsan Eka Prasetia; Trihastuti Agustinah
2015-01-01
In this paper, the forward kinematics and inverse kinematics used on the Denso robot manipulator which has a 6-DOF. The forward kinematics will result in the desired position by end-effector, while inverse kinematics produce angel on each joint. Inverse kinematics problem are very difficult, therefor to obtain the solution of inverse kinematics using closed form solution with geometry approach. The simulation result obtained from forward kinematics and inverse kinematics is determining desire...
Inverse and Ill-posed Problems Theory and Applications
Kabanikhin, S I
2011-01-01
The text demonstrates the methods for proving the existence (if et all) and finding of inverse and ill-posed problems solutions in linear algebra, integral and operator equations, integral geometry, spectral inverse problems, and inverse scattering problems. It is given comprehensive background material for linear ill-posed problems and for coefficient inverse problems for hyperbolic, parabolic, and elliptic equations. A lot of examples for inverse problems from physics, geophysics, biology, medicine, and other areas of application of mathematics are included.
Energy Technology Data Exchange (ETDEWEB)
Boucher, B [Commissariat a l' Energie Atomique, Saclay (France). Centre d' Etudes Nucleaires
1969-07-01
We study the variation of the crystallographic properties (inversion degree, position parameters and short range order) of the cubic spinel Mn{sub {nu}}Ni{sub 1-{nu}}[Mn{sub 2{nu}}Ni{sub {nu}}]O{sub 4}, as a function of the thermal treatment applied to the sample. {nu} lies between 0. 74 and 0. 93; the slower the sample is cooled the more inverse it is. We show, in a molecular field theory, that a system of three magnetic sublattices can afford a 'star' configuration. We establish the conditions of stability of such a structure and its evolution as a function of temperature is foreseen. Neutron diffraction measurements show that the magnetic structure of NiMn{sub 2}O{sub 4} at 4.2 K is a 'star' configuration and that with increasing temperature it becomes a collinear structure in agreement with the theory. Furthermore, we find an anomaly in the value of specific heat at the transition temperature between 'star' and collinear structures. (author) [French] On etudie la variation des proprietes cristallographiques (inversion, parametre de position, ordre a courte distance) du spinelle cubique Mn{sub {nu}}Ni{sub 1-{nu}}[Mn{sub 2{nu}}Ni{sub {nu}}]O{sub 4}, en fonction du traitement thermique que subit l'echantillon, {nu} est compris entre 0,74 et 0,93; plus le corps est refroidi lentement, plus il est inverse. On montre, dans le cadre d'une theorie de champ moleculaire, qu'un systeme a trois sous-reseaux magnetiques peut presenter une configuration en ''etoile''. On etablit les conditions de stabilite d'une telle structure et on prevoit son evolution en fonction de la temperature. Les mesures de diffraction de neutrons montrent que la structure magnetique de NiMn{sub 2}O{sub 4} a 4,2 K est du type ''en etoile'' et qu'elle evolue en fonction de la temperature vers une structure colineaire comme le prevoit la theorie. De plus on observe une anomalie de chaleur specifique a la temperature de la transition entre la structure ''en etoile'' et la structure colineaire. (auteur)
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 ...
Inverse scattering with supersymmetric quantum mechanics
International Nuclear Information System (INIS)
Baye, Daniel; Sparenberg, Jean-Marc
2004-01-01
The application of supersymmetric quantum mechanics to the inverse scattering problem is reviewed. The main difference with standard treatments of the inverse problem lies in the simple and natural extension to potentials with singularities at the origin and with a Coulomb behaviour at infinity. The most general form of potentials which are phase-equivalent to a given potential is discussed. The use of singular potentials allows adding or removing states from the bound spectrum without contradicting the Levinson theorem. Physical applications of phase-equivalent potentials in nuclear reactions and in three-body systems are described. Derivation of a potential from the phase shift at fixed orbital momentum can also be performed with the supersymmetric inversion by using a Bargmann-type approximation of the scattering matrix or phase shift. A unique singular potential without bound states can be obtained from any phase shift. A limited number of bound states depending on the singularity can then be added. This inversion procedure is illustrated with nucleon-nucleon scattering
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...
On inverse problem of calculus of variations
Energy Technology Data Exchange (ETDEWEB)
Tao, Z-L [College of Mathematics and Physics, Nanjing University of Information Science and Technology, Nanjing 210044 (China)], E-mail: zaolingt@nuist.edu.cn
2008-02-15
Using the semi-inverse method proposed by Ji-Huan He, variational principles are established for some nonlinear equations arising in physics, including the (p, 2p)-mZK equation, Klein-Gordon equation, sine-Gordon equation, Liouville equation, Dodd- Bullough-Mikhailov equation, and Tzitzeica-Dodd-Bullough equation.
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...
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…
Unwrapped phase inversion with an exponential damping
Choi, Yun Seok; Alkhalifah, Tariq Ali
2015-01-01
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
Elastic versus acoustic inversion for marine surveys
Mora, Peter; Wu, Zedong
2018-01-01
Full Wavefield Inversion (FWI) is a powerful and elegant approach for seismic imaging that is on the way to becoming the method of choice when processing exploration or global seismic data. In the case of processing marine survey data, one may
A Face Inversion Effect without a Face
Brandman, Talia; Yovel, Galit
2012-01-01
Numerous studies have attributed the face inversion effect (FIE) to configural processing of internal facial features in upright but not inverted faces. Recent findings suggest that face mechanisms can be activated by faceless stimuli presented in the context of a body. Here we asked whether faceless stimuli with or without body context may induce…
Tectonic inversion in the Wandel Sea Basin
DEFF Research Database (Denmark)
Svennevig, Kristian; Guarnieri, Pierpaolo; Stemmerik, Lars
2016-01-01
Sheet and an upper Hondal Elv Thrust Sheet separated by a subhorizontal fault: the Central Detachment. The style of deformation and the structures described are interpreted as the result of Paleocene-Eocene N-S directed compression resulting in basin inversion with strike-slip faults only having minor...
Asymptotic inversion of the Erlang B formula
Leeuwaarden, van J.S.H.; Temme, N.M.
2008-01-01
The Erlang B formula represents the steady-state blocking probability in the Erlang loss model or M=M=s=s queue. We derive asymptotic expansions for the offered load that matches, for a given number of servers, a certain blocking probability. In addressing this inversion problem we make use of
Experimental characterization of methane inverse diffusion flame
Elbaz, Ayman M.; Roberts, William L.
2014-01-01
This article presents 10-kHz images of OH-PLIF simultaneously with 2-D PIV measurements in an inverse methane diffusion flame. Under a constant fuel flow rate, the central air jet Re was varied, leading to air to fuel velocity ratio, Vr, to vary
Flame structure of methane inverse diffusion flame
Elbaz, Ayman M.; Roberts, William L.
2014-01-01
This paper presents high speed images of OH-PLIF at 10. kHz simultaneously with 2D PIV (particle image velocimetry) measurements collected along the entire length of an inverse diffusion flame with circumferentially arranged methane fuel jets. For 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...
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...
On the inverse windowed Fourier transform
Rebollo Neira, Laura; Fernández Rubio, Juan Antonio
1999-01-01
The inversion problem concerning the windowed Fourier transform is considered. It is shown that, out of the infinite solutions that the problem admits, the windowed Fourier transform is the "optimal" solution according to a maximum-entropy selection criterion. Peer Reviewed
Modelling and inversion of local magnetic anomalies
International Nuclear Information System (INIS)
Quesnel, Y; Langlais, B; Sotin, C; Galdéano, A
2008-01-01
We present a method—named as MILMA for modelling and inversion of local magnetic anomalies—that combines forward and inverse modelling of aeromagnetic data to characterize both magnetization properties and location of unconstrained local sources. Parameters of simple-shape magnetized bodies (cylinder, prism or sphere) are first adjusted by trial and error to predict the signal. Their parameters provide a priori information for inversion of the measurements. Here, a generalized nonlinear approach with a least-squares criterion is adopted to seek the best parameters of the sphere (dipole). This inversion step allows the model to be more objectively adjusted to fit the magnetic signal. The validity of the MILMA method is demonstrated through synthetic and real cases using aeromagnetic measurements. Tests with synthetic data reveal accurate results in terms of depth source, whatever be the number of sources. The MILMA method is then used with real measurements to constrain the properties of the magnetized units of the Champtoceaux complex (France). The resulting parameters correlate with the crustal structure and properties revealed by other geological and geophysical surveys in the same area. The MILMA method can therefore be used to investigate the properties of poorly constrained lithospheric magnetized sources
Multiscale Phase Inversion of Seismic Data
Fu, Lei
2017-12-02
We present a scheme for multiscale phase inversion (MPI) of seismic data that is less sensitive to the unmodeled physics of wave propagation and a poor starting model than standard full waveform inversion (FWI). To avoid cycle-skipping, the multiscale strategy temporally integrates the traces several times, i.e. high-order integration, to produce low-boost seismograms that are used as input data for the initial iterations of MPI. As the iterations proceed, higher frequencies in the data are boosted by using integrated traces of lower order as the input data. The input data are also filtered into different narrow frequency bands for the MPI implementation. At low frequencies, we show that MPI with windowed reflections approximates wave equation inversion of the reflection traveltimes, except no traveltime picking is needed. Numerical results with synthetic acoustic data show that MPI is more robust than conventional multiscale FWI when the initial model is far from the true model. Results from synthetic viscoacoustic and elastic data show that MPI is less sensitive than FWI to some of the unmodeled physics. Inversion of marine data shows that MPI is more robust and produces modestly more accurate results than FWI for this data set.
Eliashberg Inversion of superconducting state thermodynamics
International Nuclear Information System (INIS)
Junod, A.
1985-01-01
It is shown that the inversion of the Eliashberg equations currently used in tunneling spectroscopy may be applied to calorimetric data in the superconducting state. This method yields integrals of the spectral function of the electron-phonon interaction α 2 F(ω). Experimental results in pure Nb are presented
Full-waveform inversion: Filling the gaps
Beydoun, Wafik B.; Alkhalifah, Tariq Ali
2015-01-01
After receiving an outstanding response to its inaugural workshop in 2013, SEG once again achieved great success with its 2015 SEG Middle East Workshop, “Full-waveform inversion: Filling the gaps,” which took place 30 March–1 April 2015 in Abu Dhabi
Handling of impact forces in inverse dynamics
Bisseling, Rob W.; Hof, At L.
2006-01-01
In the standard inverse dynamic method, joint moments are assessed from ground reaction force data and position data, where segmental accelerations are calculated by numerical differentiation of position data after low-pass filtering. This method falls short in analyzing the impact phase, e.g.
Semi-Inversion of Functional Parameters
DEFF Research Database (Denmark)
Mogensen, Torben Ægidius
2008-01-01
Semi-invertering er en generalisering af invertering: Et programs semi-inverse tager nogle af dets inddata og nogen af dets uddata og returnerer de resterende ind- og uddata. Tidligere arbejder har beskrevet semi-invertering af et førsteordens funktionssprog. Vi udvider nu med funktionelle...
Improving Inversions of the Overlap Operator
International Nuclear Information System (INIS)
Krieg, S.; Cundy, N.; Eshof, J. van den; Frommer, A.; Lippert, Th.; Schaefer, K.
2005-01-01
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
Angle-domain inverse scattering migration/inversion in isotropic media
Li, Wuqun; Mao, Weijian; Li, Xuelei; Ouyang, Wei; Liang, Quan
2018-07-01
The classical seismic asymptotic inversion can be transformed into a problem of inversion of generalized Radon transform (GRT). In such methods, the combined parameters are linearly attached to the scattered wave-field by Born approximation and recovered by applying an inverse GRT operator to the scattered wave-field data. Typical GRT-style true-amplitude inversion procedure contains an amplitude compensation process after the weighted migration via dividing an illumination associated matrix whose elements are integrals of scattering angles. It is intuitional to some extent that performs the generalized linear inversion and the inversion of GRT together by this process for direct inversion. However, it is imprecise to carry out such operation when the illumination at the image point is limited, which easily leads to the inaccuracy and instability of the matrix. This paper formulates the GRT true-amplitude inversion framework in an angle-domain version, which naturally degrades the external integral term related to the illumination in the conventional case. We solve the linearized integral equation for combined parameters of different fixed scattering angle values. With this step, we obtain high-quality angle-domain common-image gathers (CIGs) in the migration loop which provide correct amplitude-versus-angle (AVA) behavior and reasonable illumination range for subsurface image points. Then we deal with the over-determined problem to solve each parameter in the combination by a standard optimization operation. The angle-domain GRT inversion method keeps away from calculating the inaccurate and unstable illumination matrix. Compared with the conventional method, the angle-domain method can obtain more accurate amplitude information and wider amplitude-preserved range. Several model tests demonstrate the effectiveness and practicability.
Tectonic forward modelling of positive inversion structures
Energy Technology Data Exchange (ETDEWEB)
Brandes, C. [Leibniz Univ. Hannover (Germany). Inst. fuer Geologie; Schmidt, C. [Landesamt fuer Bergbau, Energie und Geologie (LBEG), Hannover (Germany)
2013-08-01
Positive tectonic inversion structures are common features that were recognized in many deformed sedimentary basins (Lowell, 1995). They are characterized by a two phase fault evolution, where initial normal faulting was followed by reverse faulting along the same fault, accompanied by the development of hanging wall deformation. Analysing the evolution of such inversion structures is important for understanding the tectonics of sedimentary basins and the formation of hydrocarbon traps. We used a 2D tectonic forward modelling approach to simulate the stepwise structural evolution of inversion structures in cross-section. The modelling was performed with the software FaultFold Forward v. 6, which is based on trishear kinematics (Zehnder and Allmendinger, 2000). Key aspect of the study was to derive the controlling factors for the geometry of inversion structures. The simulation results show, that the trishear approach is able to reproduce the geometry of tectonic inversion structures in a realistic way. This implies that inversion structures are simply fault-related folds that initiated as extensional fault-propagation folds, which were subsequently transformed into compressional fault-propagation folds when the stress field changed. The hanging wall deformation is a consequence of the decrease in slip towards the tip line of the fault. Trishear angle and propagation-to-slip ratio are the key controlling factors for the geometry of the fault-related deformation. We tested trishear angles in the range of 30 - 60 and propagation-to-slip ratios between 1 and 2 in increments of 0.1. Small trishear angles and low propagation-to-slip ratios produced tight folds, whereas large trishear angles and high propagation-to-slip ratios led to more open folds with concentric shapes. This has a direct effect on the size and geometry of potential hydrocarbon traps. The 2D simulations can be extended to a pseudo 3D approach, where a set of parallel cross-sections is used to describe
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
Local dynamics of proteins and DNA evaluated from crystallographic B factors
International Nuclear Information System (INIS)
Schneider, Bohdan; Gelly, Jean-Christophe; Brevern, Alexandre G. de; Černý, Jiří
2014-01-01
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
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.
Wang, Xiao-Yan; Zuo, Yi; Huang, Di; Hou, Xian-Deng; Li, Yu-Bao
2010-12-01
To comparatively investigate the inorganic composition and crystallographic properties of cortical and cancellous bone via thermal treatment under 700 °C. Thermogravimetric measurement, infrared spectrometer, X-ray diffraction, chemical analysis and X-ray photo-electron spectrometer were used to test the physical and chemical properties of cortical and cancellous bone at room temperature 250 °C, 450 °C, and 650 °C, respectively. The process of heat treatment induced an extension in the a-lattice parameter and changes of the c-lattice parameter, and an increase in the crystallinity reflecting lattice rearrangement after release of lattice carbonate and possible lattice water. The mineral content in cortical and cancellous bone was 73.2wt% and 71.5wt%, respectively. For cortical bone, the weight loss was 6.7% at the temperature from 60 °C to 250 °C, 17.4% from 250 °C to 450 °C, and 2.7% from 450 °C to 700 °C. While the weight loss for the cancellous bone was 5.8%, 19.9%, and 2.8 % at each temperature range, the Ca/P ratio of cortical bone was 1.69 which is higher than the 1.67 of stoichiometric HA due to the B-type CO₃²⁻ substitution in apatite lattice. The Ca/P ratio of cancellous bone was lower than 1.67, suggesting the presence of more calcium deficient apatite. The collagen fibers of cortical bone were arrayed more orderly than those of cancellous bone, while their mineralized fibers ollkded similar. The minerals in both cortical and cancellous bone are composed of poorly crystallized nano-size apatite crystals with lattice carbonate and possible lattice water. The process of heat treatment induces a change of the lattice parameter, resulting in lattice rearrangement after the release of lattice carbonate and lattice water and causing an increase in crystal size and crystallinity. This finding is helpful for future biomaterial design, preparation and application. Copyright © 2010 The Editorial Board of Biomedical and Environmental Sciences
Evidence for a strong sulfur-aromatic interaction derived from crystallographic data.
Zauhar, R J; Colbert, C L; Morgan, R S; Welsh, W J
2000-03-01
We have uncovered new evidence for a significant interaction between divalent sulfur atoms and aromatic rings. Our study involves a statistical analysis of interatomic distances and other geometric descriptors derived from entries in the Cambridge Crystallographic Database (F. H. Allen and O. Kennard, Chem. Design Auto. News, 1993, Vol. 8, pp. 1 and 31-37). A set of descriptors was defined sufficient in number and type so as to elucidate completely the preferred geometry of interaction between six-membered aromatic carbon rings and divalent sulfurs for all crystal structures of nonmetal-bearing organic compounds present in the database. In order to test statistical significance, analogous probability distributions for the interaction of the moiety X-CH(2)-X with aromatic rings were computed, and taken a priori to correspond to the null hypothesis of no significant interaction. Tests of significance were carried our pairwise between probability distributions of sulfur-aromatic interaction descriptors and their CH(2)-aromatic analogues using the Smirnov-Kolmogorov nonparametric test (W. W. Daniel, Applied Nonparametric Statistics, Houghton-Mifflin: Boston, New York, 1978, pp. 276-286), and in all cases significance at the 99% confidence level or better was observed. Local maxima of the probability distributions were used to define a preferred geometry of interaction between the divalent sulfur moiety and the aromatic ring. Molecular mechanics studies were performed in an effort to better understand the physical basis of the interaction. This study confirms observations based on statistics of interaction of amino acids in protein crystal structures (R. S. Morgan, C. E. Tatsch, R. H. Gushard, J. M. McAdon, and P. K. Warme, International Journal of Peptide Protein Research, 1978, Vol. 11, pp. 209-217; R. S. Morgan and J. M. McAdon, International Journal of Peptide Protein Research, 1980, Vol. 15, pp. 177-180; K. S. C. Reid, P. F. Lindley, and J. M. Thornton, FEBS
Significance of Dauphiné twins in crystallographic fabrics of quartz tectonites
Eske Sørensen, Bjørn
2014-05-01
Dauphine twins are commonly found in quartz tectonites, however their role in deformation processes are not completely understood. This study represents a new attempt to understand the interaction between slip systems and Dauphine twins in deforming quartz-rich rocks at different temperatures. There is no doubt that Dauphine twins are mobilized under stress as this has been shown by experiments for single crystals and in polycrystalline aggregates where distinct crystallographic fabrics develop in previously randomly oriented aggregates related to minimization of elastic energy (Tullis 1972). However in quartz tectonites the Dauphine twin process is a part of interplay between plastic deformation and recovery processes which depends on PT, strain-rate and fluid composition and availability. In quartz tectonites with Y-girdle C-axis (GBM-regime) fabrics Dauphiné twins are abundant, relating different parts of r- and z rhomb "comet" distributions. This is interpreted as completion between prism slip and Dauphiné twinning. Slip rotates grains such that CRSS is low on the prism planes, but then Dauphiné twin boundaries sweeps through the grain back to the orientation giving lower stored elastic energy. The faster recovery at higher temperatures gives subgrain walls slowing down twin movement across the mm-sized grain of the GBM regime. At lower temperatures in the SGR-regime grain-size is reduced and different rotations of the grains are happening due to the domination of rhomb and basal slip. Because recrystallization is effective relative to grain-size the grains are commonly free of internal strain and subgrain walls, allowing the favorably oriented Dauphiné twin member to sweep across the whole grain overwhelming the unfavorably oriented Dauphiné twin member. As a consequence high strain reduces the number of Dauphiné twins and quartz rhomb fabrics appear trigonal, missing the "comet" shape of the GBM regime rhomb fabrics. Since Dauphiné twinning is also
Kostov, Konstantin S.; Moffat, Keith
2011-01-01
The initial output of a time-resolved macromolecular crystallography experiment is a time-dependent series of difference electron density maps that displays the time-dependent changes in underlying structure as a reaction progresses. The goal is to interpret such data in terms of a small number of crystallographically refinable, time-independent structures, each associated with a reaction intermediate; to establish the pathways and rate coefficients by which these intermediates interconvert; and thereby to elucidate a chemical kinetic mechanism. One strategy toward achieving this goal is to use cluster analysis, a statistical method that groups objects based on their similarity. If the difference electron density at a particular voxel in the time-dependent difference electron density (TDED) maps is sensitive to the presence of one and only one intermediate, then its temporal evolution will exactly parallel the concentration profile of that intermediate with time. The rationale is therefore to cluster voxels with respect to the shapes of their TDEDs, so that each group or cluster of voxels corresponds to one structural intermediate. Clusters of voxels whose TDEDs reflect the presence of two or more specific intermediates can also be identified. From such groupings one can then infer the number of intermediates, obtain their time-independent difference density characteristics, and refine the structure of each intermediate. We review the principles of cluster analysis and clustering algorithms in a crystallographic context, and describe the application of the method to simulated and experimental time-resolved crystallographic data for the photocycle of photoactive yellow protein. PMID:21244840
Inverse vs. forward breast IMRT planning
International Nuclear Information System (INIS)
Mihai, Alina; Rakovitch, Eileen; Sixel, Katharina; Woo, Tony; Cardoso, Marlene; Bell, Chris; Ruschin, Mark; Pignol, Jean-Philippe
2005-01-01
Breast intensity-modulated radiation therapy (IMRT) improves dose distribution homogeneity within the whole breast. Previous publications report the use of inverse or forward dose optimization algorithms. Because the inverse technique is not widely available in commercial treatment planning systems, it is important to compare the 2 algorithms. The goal of this work is to compare them on a prospective cohort of 30 patients. Dose distributions were evaluated on differential dose-volume histograms using the volumes receiving more than 105% (V 105 ) and 110% (V 110 ) of the prescribed dose, and on the maximum dose (D max ) or hot spot and the sagittal dose gradient (SDG) being the gradient between the dose on inframammary crease and the dose prescribed. The data were analyzed using Wilcoxon signed rank test. The inverse planning significantly improves the V 105 (mean value 9.7% vs. 14.5%, p = 0.002), and the V 110 (mean value 1.4% vs. 3.2%, p = 0.006). However, the SDG is not statistically significantly different for either algorithm. Looking at the potential impact on skin acute reaction, although there is a significant reduction of V 110 using an inverse algorithm, it is unlikely this 1.6% volume reduction will present a significant clinical advantage over a forward algorithm. Both algorithms are equivalent in removing the hot spots on the inframammary fold, where acute skin reactions occur more frequently using a conventional wedge technique. Based on these results, we recommend that both forward and inverse algorithms should be considered for breast IMRT planning
Relative sensitivity of depth discrimination for ankle inversion and plantar flexion movements.
Black, Georgia; Waddington, Gordon; Adams, Roger
2014-02-01
25 participants (20 women, 5 men) were tested for sensitivity in discrimination between sets of six movements centered on 8 degrees, 11 degrees, and 14 degrees, and separated by 0.3 degrees. Both inversion and plantar flexion movements were tested. Discrimination of the extent of inversion movement was observed to decline linearly with increasing depth; however, for plantar flexion, the discrimination function for movement extent was found to be non-linear. The relatively better discrimination of plantar flexion movements than inversion movements at around 11 degrees from horizontal is interpreted as an effect arising from differential amounts of practice through use, because this position is associated with the plantar flexion movement made in normal walking. The fact that plantar flexion movements are discriminated better than inversion at one region but not others argues against accounts of superior proprioceptive sensitivity for plantar flexion compared to inversion that are based on general properties of plantar flexion such as the number of muscle fibres on stretch.
Directory of Open Access Journals (Sweden)
S. A. Jang
2015-12-01
Full Text Available We analyzed the effect of crystallographic anisotropy on the morphological evolution of a 12-nm-thick gold film during solid-state dewetting at high temperatures using automated indexing tool in a transmission electron microscopy. Dewetting initiated at grain-boundary triple junctions adjacent to large grains resulting from abnormal grain growth driven by (111 texture development. Voids at the junctions developed shapes with faceted edges bounded by low-index crystal planes. The kinetic mobility of the edges varied with the crystal orientation normal to the edges, with a predominance of specific edges with the slowest retraction rates as the annealing time was increased.
Energy Technology Data Exchange (ETDEWEB)
Jang, S. A.; Lee, H. J.; Oh, Y. J., E-mail: yjoh@hanbat.ac.kr [Department of Advanced Materials Science and Engineering, Hanbat National University, 125, Dongseo-daero, Yuseong-gu, Daejeon 305-719 (Korea, Republic of); Thompson, C. V.; Ross, C. A., E-mail: caross@mit.edu [Department of Materials Science and Engineering, Massachusetts Institute of Technology, Cambridge, Massachusetts 02139 (United States)
2015-12-01
We analyzed the effect of crystallographic anisotropy on the morphological evolution of a 12-nm-thick gold film during solid-state dewetting at high temperatures using automated indexing tool in a transmission electron microscopy. Dewetting initiated at grain-boundary triple junctions adjacent to large grains resulting from abnormal grain growth driven by (111) texture development. Voids at the junctions developed shapes with faceted edges bounded by low-index crystal planes. The kinetic mobility of the edges varied with the crystal orientation normal to the edges, with a predominance of specific edges with the slowest retraction rates as the annealing time was increased.
Energy Technology Data Exchange (ETDEWEB)
Wang Li, E-mail: wanglihxf@sdu.edu.c [School of Mechanical and Electrical Engineering, Shandong University at Weihai, 180 Wenhuaxi Road, Weihai 264209 (China); Peng Chuanxiao [Key Laboratory of Liquid Structure and Heredity of Materials, Ministry of Education, Shandong University, Jinan 250061 (China); Gong Jianhong [School of Mechanical and Electrical Engineering, Shandong University at Weihai, 180 Wenhuaxi Road, Weihai 264209 (China)
2010-04-01
Molecular dynamics simulations based upon embedded-atom-method potential are employed to explore the fracture behavior of Ni nanowire along <0 0 1> crystallographic direction at temperature of 300 K. We find the formation of (5,5) multishell structure (MS), which is transformed from (6,5) MS at the necking region of nanowire under the strain rate of 0.02%ps{sup -1}. A reorientation transformation from <0 0 1> to <1 1 0> is first detected before formation of (6,5) MS. The formed (5,5) MS is more stable and can be tensioned longer as lower strain rate is loaded.
Crystallographic information of intermediate phases in binary Mg–X (X=Sn, Y, Sc, Ag alloys
Directory of Open Access Journals (Sweden)
Dongyan Liu
2015-09-01
Full Text Available The compositions and structures of thermodynamically stable or metastable precipitations in binary Mg-X (X=Sn, Y, Sc, Ag alloys are predicted using ab-initio evolutionary algorithm. The geometry optimizations of the predicted intermetallic compounds are carried out in the framework of density functional theory (DFT [1]. A complete list of the optimized crystallographic information (in cif format of the predicted intermetallic phases is presented here. The data is related to “Predictions on the compositions, structures, and mechanical properties of intermediate phases in binary Mg–X (X=Sn, Y, Sc, Ag alloys” by Liu et al. [2].
Kalantar-zadeh, K.; Sadek, A. Z.; Zheng, H.; Partridge, J. G.; McCulloch, D. G.; Li, Y. X.; Yu, X. F.; Wlodarski, W.
2009-10-01
Self-organized nanopores and nanotubes have been produced in thin films of titanium (Ti) prepared using filtered cathodic vacuum arc (FCVA), DC- and RF-sputter deposition systems. The anodization process was performed using a neutral electrolyte containing fluoride ions with an applied potential between 2 and 20 V (for clarity the results are only presented for 5 V). Scanning electron microscopy (SEM), atomic force microscopy (AFM) and X-ray diffraction (XRD) techniques were used to characterise the films. It was found that the crystallographic orientation of the Ti films played a significant role in determining whether pores or tubes were formed during the anodic etching process.
Guiding Center Equations in Toroidal Equilibria
International Nuclear Information System (INIS)
White, Roscoe; Zakharov, Leonid
2002-01-01
Guiding center equations for particle motion in a general toroidal magnetic equilibrium configuration are derived using magnetic coordinates. Previous derivations made use of Boozer coordinates, in which the poloidal and toroidal angle variables are chosen so that the Jacobian is inversely proportional to the square of the magnetic field. It is shown that the equations for guiding center motion in any equilibrium possessing nested flux surfaces have exactly the same simple form as those derived in this special case. This allows the use of more spatially uniform coordinates instead of the Boozer coordinates, greatly increasing the accuracy of calculations in large beta and strongly shaped equilibria
Dependence of paracentric inversion rate on tract length
DEFF Research Database (Denmark)
York, Thomas L; Durrett, Rick; Nielsen, Rasmus
2007-01-01
BACKGROUND: We develop a Bayesian method based on MCMC for estimating the relative rates of pericentric and paracentric inversions from marker data from two species. The method also allows estimation of the distribution of inversion tract lengths. RESULTS: We apply the method to data from...... Drosophila melanogaster and D. yakuba. We find that pericentric inversions occur at a much lower rate compared to paracentric inversions. The average paracentric inversion tract length is approx. 4.8 Mb with small inversions being more frequent than large inversions.If the two breakpoints defining...... a paracentric inversion tract are uniformly and independently distributed over chromosome arms there will be more short tract-length inversions than long; we find an even greater preponderance of short tract lengths than this would predict. Thus there appears to be a correlation between the positions...
SISYPHUS: A high performance seismic inversion factory
Gokhberg, Alexey; Simutė, Saulė; Boehm, Christian; Fichtner, Andreas
2016-04-01
In the recent years the massively parallel high performance computers became the standard instruments for solving the forward and inverse problems in seismology. The respective software packages dedicated to forward and inverse waveform modelling specially designed for such computers (SPECFEM3D, SES3D) became mature and widely available. These packages achieve significant computational performance and provide researchers with an opportunity to solve problems of bigger size at higher resolution within a shorter time. However, a typical seismic inversion process contains various activities that are beyond the common solver functionality. They include management of information on seismic events and stations, 3D models, observed and synthetic seismograms, pre-processing of the observed signals, computation of misfits and adjoint sources, minimization of misfits, and process workflow management. These activities are time consuming, seldom sufficiently automated, and therefore represent a bottleneck that can substantially offset performance benefits provided by even the most powerful modern supercomputers. Furthermore, a typical system architecture of modern supercomputing platforms is oriented towards the maximum computational performance and provides limited standard facilities for automation of the supporting activities. We present a prototype solution that automates all aspects of the seismic inversion process and is tuned for the modern massively parallel high performance computing systems. We address several major aspects of the solution architecture, which include (1) design of an inversion state database for tracing all relevant aspects of the entire solution process, (2) design of an extensible workflow management framework, (3) integration with wave propagation solvers, (4) integration with optimization packages, (5) computation of misfits and adjoint sources, and (6) process monitoring. The inversion state database represents a hierarchical structure with
An application of sparse inversion on the calculation of the inverse data space of geophysical data
Saragiotis, Christos; Doulgeris, Panagiotis C.; Verschuur, Eric
2011-01-01
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
Simultaneous inversion of the background velocity and the perturbation in full-waveform inversion
Wu, Zedong; Alkhalifah, Tariq Ali
2015-01-01
The gradient of standard full-waveform inversion (FWI) attempts to map the residuals in the data to perturbations in the model. Such perturbations may include smooth background updates from the transmission components and high wavenumber updates
Mai, P. M.; Schorlemmer, D.; Page, M.
2012-04-01
Earthquake source inversions image the spatio-temporal rupture evolution on one or more fault planes using seismic and/or geodetic data. Such studies are critically important for earthquake seismology in general, and for advancing seismic hazard analysis in particular, as they reveal earthquake source complexity and help (i) to investigate earthquake mechanics; (ii) to develop spontaneous dynamic rupture models; (iii) to build models for generating rupture realizations for ground-motion simulations. In applications (i - iii), the underlying finite-fault source models are regarded as "data" (input information), but their uncertainties are essentially unknown. After all, source models are obtained from solving an inherently ill-posed inverse problem to which many a priori assumptions and uncertain observations are applied. The Source Inversion Validation (SIV) project is a collaborative effort to better understand the variability between rupture models for a single earthquake (as manifested in the finite-source rupture model database) and to develop robust uncertainty quantification for earthquake source inversions. The SIV project highlights the need to develop a long-standing and rigorous testing platform to examine the current state-of-the-art in earthquake source inversion, and to develop and test novel source inversion approaches. We will review the current status of the SIV project, and report the findings and conclusions of the recent workshops. We will briefly discuss several source-inversion methods, how they treat uncertainties in data, and assess the posterior model uncertainty. Case studies include initial forward-modeling tests on Green's function calculations, and inversion results for synthetic data from spontaneous dynamic crack-like strike-slip earthquake on steeply dipping fault, embedded in a layered crustal velocity-density structure.
Energy Technology Data Exchange (ETDEWEB)
Agullo, Y.
2005-09-15
This thesis present the extension of mono-component seismic pre-stack data stratigraphical inversion method to multicomponent data, with the objective of improving the determination of reservoir elastic parameters. In addiction to the PP pressure waves, the PS converted waves proved their interest for imaging under gas clouds; and their potential is highly significant for the characterization of lithologies, fluids, fractures... Nevertheless the simultaneous use ol PP and PS data remains problematic because of their different the time scales. To jointly use the information contained in PP and PS data, we propose a method in three steps first, mono-component stratigraphic inversions of PP then PS data; second, estimation of the PP to PS time conversion law; third, multicomponent stratigraphic inversion. For the second point, the estimation of the PP to PS conversion law is based on minimizing the difference between the S impedances obtained from PP and PS mono-component stratigraphic inversion. The pre-stack mono-component stratigraphic inversions was adapted to the case of multicomponent data by leaving each type of data in its own time scale in order to avoid the distortion of the seismic wavelet. The results obtained on a realistic synthetic PP-PS case show on one hand that determining PP to PS conversion law (from the mono-component inversion results) is feasible, and on the other hand that the joint inversion of PP and PS data with this conversion law improves the results compared to the mono-component inversion ones. Although this is presented within the framework of the PP and PS multi-component data, the developed methodology adapts directly to PP and SS data for example. (author)
Parameterization analysis and inversion for orthorhombic media
Masmoudi, Nabil
2018-05-01
Accounting for azimuthal anisotropy is necessary for the processing and inversion of wide-azimuth and wide-aperture seismic data because wave speeds naturally depend on the wave propagation direction. Orthorhombic anisotropy is considered the most effective anisotropic model that approximates the azimuthal anisotropy we observe in seismic data. In the framework of full wave form inversion (FWI), the large number of parameters describing orthorhombic media exerts a considerable trade-off and increases the non-linearity of the inversion problem. Choosing a suitable parameterization for the model, and identifying which parameters in that parameterization could be well resolved, are essential to a successful inversion. In this thesis, I derive the radiation patterns for different acoustic orthorhombic parameterization. Analyzing the angular dependence of the scattering of the parameters of different parameterizations starting with the conventionally used notation, I assess the potential trade-off between the parameters and the resolution in describing the data and inverting for the parameters. In order to build practical inversion strategies, I suggest new parameters (called deviation parameters) for a new parameterization style in orthorhombic media. The novel parameters denoted ∈d, ƞd and δd are dimensionless and represent a measure of deviation between the vertical planes in orthorhombic anisotropy. The main feature of the deviation parameters consists of keeping the scattering of the vertical transversely isotropic (VTI) parameters stationary with azimuth. Using these scattering features, we can condition FWI to invert for the parameters which the data are sensitive to, at different stages, scales, and locations in the model. With this parameterization, the data are mainly sensitive to the scattering of 3 parameters (out of six that describe an acoustic orthorhombic medium): the horizontal velocity in the x1 direction, ∈1 which provides scattering mainly near
Joint Inversion of Direct Current Resistivity and Seismic Refraction Data
International Nuclear Information System (INIS)
Kurt, B.B.
2007-01-01
In this study, I assumed the underground consist of horizontal layers. I developed one-dimensional (1D) Direct Current Resistivity (DCR) and seismic refraction inversion code using MATLAB package and attempt to find velocity, resistivity and depth of the layers. The code uses damped least square technique. The code can do inversion on DCR and seismic data either individually or jointly. I tested the joint inversion code on synthetic data. Eventually, I saw that the result of joint inversion is better than the result of individual inversions. The joint inversion found depth of models of each layer and, in addition, velocity and resistivity closer to real values
On the calibration process of film dosimetry: OLS inverse regression versus WLS inverse prediction
International Nuclear Information System (INIS)
Crop, F; Thierens, H; Rompaye, B Van; Paelinck, L; Vakaet, L; Wagter, C De
2008-01-01
The purpose of this study was both putting forward a statistically correct model for film calibration and the optimization of this process. A reliable calibration is needed in order to perform accurate reference dosimetry with radiographic (Gafchromic) film. Sometimes, an ordinary least squares simple linear (in the parameters) regression is applied to the dose-optical-density (OD) curve with the dose as a function of OD (inverse regression) or sometimes OD as a function of dose (inverse prediction). The application of a simple linear regression fit is an invalid method because heteroscedasticity of the data is not taken into account. This could lead to erroneous results originating from the calibration process itself and thus to a lower accuracy. In this work, we compare the ordinary least squares (OLS) inverse regression method with the correct weighted least squares (WLS) inverse prediction method to create calibration curves. We found that the OLS inverse regression method could lead to a prediction bias of up to 7.3 cGy at 300 cGy and total prediction errors of 3% or more for Gafchromic EBT film. Application of the WLS inverse prediction method resulted in a maximum prediction bias of 1.4 cGy and total prediction errors below 2% in a 0-400 cGy range. We developed a Monte-Carlo-based process to optimize calibrations, depending on the needs of the experiment. This type of thorough analysis can lead to a higher accuracy for film dosimetry
De March, Matteo; Demitri, Nicola; De Zorzi, Rita; Casini, Angela; Gabbiani, Chiara; Guerri, Annalisa; Messori, Luigi; Geremia, Silvano
2014-06-01
The electrostatic surface of cytochrome c and its changes with the iron oxidation state are involved in the docking and undocking processes of this protein to its biological partners in the mitochondrial respiratory pathway. To investigate the subtle mechanisms of formation of productive macromolecular complexes and of their breakage following the electron transfer process, the X-ray structures of horse heart ferri-cytochrome c (trigonal form) and ferro-cytochrome c (monoclinic form) were obtained using nitrate ions both as a crystallizing agent and an anionic probe for mapping the electrostatic surface changes. Both crystal forms contain three protein molecules in the asymmetric unit. In addition, a total of 21.5 and 18 crystallographically independent nitrate ions were identified for the trigonal and monoclinic forms, respectively. By matching all the six crystallographically independent protein molecules, 26 different anion-protein interaction sites were identified on the surfaces of cytochrome c, 10 of which were found in both forms, 8 present only in the oxidized and 8 only in the reduced form. The structural analysis of the electron transfer complexes, based on this new information, suggests a specific exit strategy for cytochrome c after formation of productive protein-protein complexes: a directional sliding mechanism for the electron shuttle on the surface of the redox partner is proposed to take place after the electron transfer process has occurred. Copyright © 2014 Elsevier Inc. All rights reserved.
Patel, Disha; Bauman, Joseph D; Arnold, Eddy
2014-01-01
X-ray crystallography has been an under-appreciated screening tool for fragment-based drug discovery due to the perception of low throughput and technical difficulty. Investigators in industry and academia have overcome these challenges by taking advantage of key factors that contribute to a successful crystallographic screening campaign. Efficient cocktail design and soaking methodologies have evolved to maximize throughput while minimizing false positives/negatives. In addition, technical improvements at synchrotron beamlines have dramatically increased data collection rates thus enabling screening on a timescale comparable to other techniques. The combination of available resources and efficient experimental design has resulted in many successful crystallographic screening campaigns. The three-dimensional crystal structure of the bound fragment complexed to its target, a direct result of the screening effort, enables structure-based drug design while revealing insights regarding protein dynamics and function not readily obtained through other experimental approaches. Furthermore, this "chemical interrogation" of the target protein crystals can lead to the identification of useful reagents for improving diffraction resolution or compound solubility. Copyright © 2014. Published by Elsevier Ltd.
Amano, Yasushi; Tanabe, Eiki; Yamaguchi, Tomohiko
2015-05-15
Soluble epoxide hydrolase (sEH) is a potential target for the treatment of inflammation and hypertension. X-ray crystallographic fragment screening was used to identify fragment hits and their binding modes. Eight fragment hits were identified via soaking of sEH crystals with fragment cocktails, and the co-crystal structures of these hits were determined via individual soaking. Based on the binding mode, N-ethylmethylamine was identified as a promising scaffold that forms hydrogen bonds with the catalytic residues of sEH, Asp335, Tyr383, and Tyr466. Compounds containing this scaffold were selected from an in-house chemical library and assayed. Although the starting fragment had a weak inhibitory activity (IC50: 800μM), we identified potent inhibitors including 2-({[2-(adamantan-1-yl)ethyl]amino}methyl)phenol exhibiting the highest inhibitory activity (IC50: 0.51μM). This corresponded to a more than 1500-fold increase in inhibitory activity compared to the starting fragment. Co-crystal structures of the hit compounds demonstrate that the binding of N-ethylmethylamine to catalytic residues is similar to that of the starting fragment. We therefore consider crystallographic fragment screening to be appropriate for the identification of weak but promising fragment hits. Copyright © 2015 Elsevier Ltd. All rights reserved.
Patel, Disha; Bauman, Joseph D.; Arnold, Eddy
2015-01-01
X-ray crystallography has been an under-appreciated screening tool for fragment-based drug discovery due to the perception of low throughput and technical difficulty. Investigators in industry and academia have overcome these challenges by taking advantage of key factors that contribute to a successful crystallographic screening campaign. Efficient cocktail design and soaking methodologies have evolved to maximize throughput while minimizing false positives/negatives. In addition, technical improvements at synchrotron beamlines have dramatically increased data collection rates thus enabling screening on a timescale comparable to other techniques. The combination of available resources and efficient experimental design has resulted in many successful crystallographic screening campaigns. The three-dimensional crystal structure of the bound fragment complexed to its target, a direct result of the screening effort, enables structure-based drug design while revealing insights regarding protein dynamics and function not readily obtained through other experimental approaches. Furthermore, this “chemical interrogation” of the target protein crystals can lead to the identification of useful reagents for improving diffraction resolution or compound solubility. PMID:25117499
Qamar, Afzaal; Dao, Dzung Viet; Phan, Hoang-Phuong; Dinh, Toan; Dimitrijev, Sima
2016-08-01
Piezo-Hall effect in a single crystal p-type 3C-SiC, grown by LPCVD process, has been characterized for various crystallographic orientations. The quantified values of the piezo-Hall effect in heavily doped p-type 3C-SiC(100) and 3C-SiC(111) for different crystallographic orientations were used to obtain the fundamental piezo-Hall coefficients, P 12 = ( 5.3 ± 0.4 ) × 10 - 11 Pa - 1 , P 11 = ( - 2.6 ± 0.6 ) × 10 - 11 Pa - 1 , and P 44 = ( 11.42 ± 0.6 ) × 10 - 11 Pa - 1 . Unlike the piezoresistive effect, the piezo-Hall effect for (100) and (111) planes is found to be independent of the angle of rotation of the device within the crystal plane. The values of fundamental piezo-Hall coefficients obtained in this study can be used to predict the piezo-Hall coefficients in any crystal orientation which is very important for designing of 3C-SiC Hall sensors to minimize the piezo-Hall effect for stable magnetic field sensitivity.