WorldWideScience

Sample records for general computational spectroscopic

  1. General covariance in computational electrodynamics

    DEFF Research Database (Denmark)

    Shyroki, Dzmitry; Lægsgaard, Jesper; Bang, Ole

    2007-01-01

    We advocate the generally covariant formulation of Maxwell equations as underpinning some recent advances in computational electrodynamics—in the dimensionality reduction for separable structures; in mesh truncation for finite-difference computations; and in adaptive coordinate mapping as opposed...

  2. Clinical computing in general dentistry.

    Science.gov (United States)

    Schleyer, Titus K L; Thyvalikakath, Thankam P; Spallek, Heiko; Torres-Urquidy, Miguel H; Hernandez, Pedro; Yuhaniak, Jeannie

    2006-01-01

    Measure the adoption and utilization of, opinions about, and attitudes toward clinical computing among general dentists in the United States. Telephone survey of a random sample of 256 general dentists in active practice in the United States. A 39-item telephone interview measuring practice characteristics and information technology infrastructure; clinical information storage; data entry and access; attitudes toward and opinions about clinical computing (features of practice management systems, barriers, advantages, disadvantages, and potential improvements); clinical Internet use; and attitudes toward the National Health Information Infrastructure. The authors successfully screened 1,039 of 1,159 randomly sampled U.S. general dentists in active practice (89.6% response rate). Two hundred fifty-six (24.6%) respondents had computers at chairside and thus were eligible for this study. The authors successfully interviewed 102 respondents (39.8%). Clinical information associated with administration and billing, such as appointments and treatment plans, was stored predominantly on the computer; other information, such as the medical history and progress notes, primarily resided on paper. Nineteen respondents, or 1.8% of all general dentists, were completely paperless. Auxiliary personnel, such as dental assistants and hygienists, entered most data. Respondents adopted clinical computing to improve office efficiency and operations, support diagnosis and treatment, and enhance patient communication and perception. Barriers included insufficient operational reliability, program limitations, a steep learning curve, cost, and infection control issues. Clinical computing is being increasingly adopted in general dentistry. However, future research must address usefulness and ease of use, workflow support, infection control, integration, and implementation issues.

  3. Computer methods in general relativity: algebraic computing

    CERN Document Server

    Araujo, M E; Skea, J E F; Koutras, A; Krasinski, A; Hobill, D; McLenaghan, R G; Christensen, S M

    1993-01-01

    Karlhede & MacCallum [1] gave a procedure for determining the Lie algebra of the isometry group of an arbitrary pseudo-Riemannian manifold, which they intended to im- plement using the symbolic manipulation package SHEEP but never did. We have recently finished making this procedure explicit by giving an algorithm suitable for implemen- tation on a computer [2]. Specifically, we have written an algorithm for determining the isometry group of a spacetime (in four dimensions), and partially implemented this algorithm using the symbolic manipulation package CLASSI, which is an extension of SHEEP.

  4. Computer technology forecast study for general aviation

    Science.gov (United States)

    Seacord, C. L.; Vaughn, D.

    1976-01-01

    A multi-year, multi-faceted program is underway to investigate and develop potential improvements in airframes, engines, and avionics for general aviation aircraft. The objective of this study was to assemble information that will allow the government to assess the trends in computer and computer/operator interface technology that may have application to general aviation in the 1980's and beyond. The current state of the art of computer hardware is assessed, technical developments in computer hardware are predicted, and nonaviation large volume users of computer hardware are identified.

  5. Hybrid computing - Generalities and bibliography

    International Nuclear Information System (INIS)

    Neel, Daniele

    1970-01-01

    This note presents the content of a research thesis. It describes the evolution of hybrid computing systems, discusses the benefits and shortcomings of analogue or hybrid systems, discusses the building up of an hybrid system (requires properties), comments different possible uses, addresses the issues of language and programming, discusses analysis methods and scopes of application. An appendix proposes a bibliography on these issues and notably the different scopes of application (simulation, fluid dynamics, biology, chemistry, electronics, energy, errors, space, programming languages, hardware, mechanics, and optimisation of equations or processes, physics) [fr

  6. Observation of Frenkel and charge transfer excitons in pentacene single crystals using spectroscopic generalized ellipsometry

    NARCIS (Netherlands)

    Qi, Dongchen; Su, Haibin; Bastjan, M.; Jurchescu, O. D.; Palstra, T. M.; Wee, Andrew T. S.; Ruebhausen, M.; Rusydi, A.; Rübhausen, M.

    2013-01-01

    We report on the emerging and admixture of Frenkel and charge transfer (CT) excitons near the absorption onset in pentacene single crystals. Using high energy-resolution spectroscopic generalized ellipsometry with in-plane polarization dependence, the excitonic nature of three lowest lying

  7. Computers in general practice: the patient's voice

    Science.gov (United States)

    Potter, A. R.

    1981-01-01

    Analysis of answers to a questionnaire on the use of computers in general practice showed that 19 per cent of patients in two practices in Staffordshire would be worried if their general practitioner used a computer to store medical records. Twenty-seven per cent of patients would be unwilling to speak frankly about personal matters to their general practitioner if he or she used a computer and 7 per cent said that they would change to another doctor. Fifteen per cent stated that their general practitioner already had information about them that they would not want to be included in a computerized record of their medical history. PMID:7328555

  8. General purpose computers in real time

    International Nuclear Information System (INIS)

    Biel, J.R.

    1989-01-01

    I see three main trends in the use of general purpose computers in real time. The first is more processing power. The second is the use of higher speed interconnects between computers (allowing more data to be delivered to the processors). The third is the use of larger programs running in the computers. Although there is still work that needs to be done, I believe that all indications are that the online need for general purpose computers should be available for the SCC and LHC machines. 2 figs

  9. General Quantum Interference Principle and Duality Computer

    International Nuclear Information System (INIS)

    Long Guilu

    2006-01-01

    In this article, we propose a general principle of quantum interference for quantum system, and based on this we propose a new type of computing machine, the duality computer, that may outperform in principle both classical computer and the quantum computer. According to the general principle of quantum interference, the very essence of quantum interference is the interference of the sub-waves of the quantum system itself. A quantum system considered here can be any quantum system: a single microscopic particle, a composite quantum system such as an atom or a molecule, or a loose collection of a few quantum objects such as two independent photons. In the duality computer, the wave of the duality computer is split into several sub-waves and they pass through different routes, where different computing gate operations are performed. These sub-waves are then re-combined to interfere to give the computational results. The quantum computer, however, has only used the particle nature of quantum object. In a duality computer, it may be possible to find a marked item from an unsorted database using only a single query, and all NP-complete problems may have polynomial algorithms. Two proof-of-the-principle designs of the duality computer are presented: the giant molecule scheme and the nonlinear quantum optics scheme. We also propose thought experiment to check the related fundamental issues, the measurement efficiency of a partial wave function.

  10. Computer use changes generalization of movement learning.

    Science.gov (United States)

    Wei, Kunlin; Yan, Xiang; Kong, Gaiqing; Yin, Cong; Zhang, Fan; Wang, Qining; Kording, Konrad Paul

    2014-01-06

    Over the past few decades, one of the most salient lifestyle changes for us has been the use of computers. For many of us, manual interaction with a computer occupies a large portion of our working time. Through neural plasticity, this extensive movement training should change our representation of movements (e.g., [1-3]), just like search engines affect memory [4]. However, how computer use affects motor learning is largely understudied. Additionally, as virtually all participants in studies of perception and actions are computer users, a legitimate question is whether insights from these studies bear the signature of computer-use experience. We compared non-computer users with age- and education-matched computer users in standard motor learning experiments. We found that people learned equally fast but that non-computer users generalized significantly less across space, a difference negated by two weeks of intensive computer training. Our findings suggest that computer-use experience shaped our basic sensorimotor behaviors, and this influence should be considered whenever computer users are recruited as study participants. Copyright © 2014 Elsevier Ltd. All rights reserved.

  11. Stable computation of generalized singular values

    Energy Technology Data Exchange (ETDEWEB)

    Drmac, Z.; Jessup, E.R. [Univ. of Colorado, Boulder, CO (United States)

    1996-12-31

    We study floating-point computation of the generalized singular value decomposition (GSVD) of a general matrix pair (A, B), where A and B are real matrices with the same numbers of columns. The GSVD is a powerful analytical and computational tool. For instance, the GSVD is an implicit way to solve the generalized symmetric eigenvalue problem Kx = {lambda}Mx, where K = A{sup {tau}}A and M = B{sup {tau}}B. Our goal is to develop stable numerical algorithms for the GSVD that are capable of computing the singular value approximations with the high relative accuracy that the perturbation theory says is possible. We assume that the singular values are well-determined by the data, i.e., that small relative perturbations {delta}A and {delta}B (pointwise rounding errors, for example) cause in each singular value {sigma} of (A, B) only a small relative perturbation {vert_bar}{delta}{sigma}{vert_bar}/{sigma}.

  12. Guidelines for computer security in general practice

    Directory of Open Access Journals (Sweden)

    Peter Schattner

    2007-06-01

    Conclusions This paper maps out a process for developing computer security guidelines for general practice. The specific content will vary in different countries according to their levels of adoption of IT, and cultural, technical and other health service factors. Making these guidelines relevant to local contexts should help maximise their uptake.

  13. General approaches in ensemble quantum computing

    Indian Academy of Sciences (India)

    WINTEC

    Abstract. We have developed methodology for NMR quantum computing focusing on enhancing the efficiency of initialization, of logic gate implementation and of readout. Our general strategy involves the application of rotating frame pulse sequences to prepare pseudopure states and to perform logic opera- tions.

  14. General approaches in ensemble quantum computing

    Indian Academy of Sciences (India)

    We have developed methodology for NMR quantum computing focusing on enhancing the efficiency of initialization, of logic gate implementation and of readout. Our general strategy involves the application of rotating frame pulse sequences to prepare pseudopure states and to perform logic operations. We demonstrate ...

  15. Terahertz spectroscopic polarimetry of generalized anisotropic media composed of Archimedean spiral arrays: Experiments and simulations.

    Science.gov (United States)

    Aschaffenburg, Daniel J; Williams, Michael R C; Schmuttenmaer, Charles A

    2016-05-07

    Terahertz time-domain spectroscopic polarimetry has been used to measure the polarization state of all spectral components in a broadband THz pulse upon transmission through generalized anisotropic media consisting of two-dimensional arrays of lithographically defined Archimedean spirals. The technique allows a full determination of the frequency-dependent, complex-valued transmission matrix and eigenpolarizations of the spiral arrays. Measurements were made on a series of spiral array orientations. The frequency-dependent transmission matrix elements as well as the eigenpolarizations were determined, and the eigenpolarizations were found be to elliptically corotating, as expected from their symmetry. Numerical simulations are in quantitative agreement with measured spectra.

  16. Optical Waveguides in General Purpose Parallel Computers.

    Science.gov (United States)

    Davis, Martin H., Jr.

    1992-01-01

    This thesis examines how optics can be used in general purpose parallel computing systems. Two basic assumptions are made. First, optical waveguide communications technology will continue to mature and become more and more prevalent in smaller and smaller scale environments. Second, electronic computational capabilities will continue to increase for at least the next decade. Thus, this research explores ways in which optical waveguide communications can be combined with traditional electronic computing elements to support general purpose parallel computing. The specific question asked is, "How can the properties of optical waveguides give rise to architectural features useful for general purpose parallel computing?" The answers to this question are developed in the context of a distributed shared memory computing design called OBee. This work defines the OBee design, a specific implementation, based on optical waveguides, of a previously developed, more abstract architecture named Beehive. The basic building block of OBee's physical optical architecture is an Optical Broadcast Ring (OBR). The thesis defines how one or more waveguides (or wavelengths) are arranged in varying topologies; it also defines several different access protocols. Together, a particular combination of topology and access protocol define a given OBR's properties. The OBee design employs a particular OBR to define a specific implementation of Beehive's reader initiated cache coherency protocol. The OBee design uses two different OBRs to define two distinct implementations of Beehive's sole synchronization primitive, locks. As improvements to Beehive, OBee adds two more synchronization primitives, barriers and Fetch -and-OP. The OBee design uses two different OBRs to define two distinct implementations of barriers; similarly, it uses two different OBRs to define two distinct implementations of Fetch-and-OP. Analytical evaluations of the performance of the raw architectural primitives are

  17. Mg co-ordination with potential carcinogenic molecule acrylamide: Spectroscopic, computational and cytotoxicity studies

    Science.gov (United States)

    Singh, Ranjana; Mishra, Vijay K.; Singh, Hemant K.; Sharma, Gunjan; Koch, Biplob; Singh, Bachcha; Singh, Ranjan K.

    2018-03-01

    Acrylamide (acr) is a potential toxic molecule produced in thermally processed food stuff. Acr-Mg complex has been synthesized chemically and characterized by spectroscopic techniques. The binding sites of acr with Mg were identified by experimental and computational methods. Both experimental and theoretical results suggest that Mg coordinated with the oxygen atom of Cdbnd O group of acr. In-vitro cytotoxicity studies revealed significant decrease in the toxic level of acr-Mg complex as compared to pure acr. The decrease in toxicity on complexation with Mg may be a useful step for future research to reduce the toxicity of acr.

  18. General-Purpose Software For Computer Graphics

    Science.gov (United States)

    Rogers, Joseph E.

    1992-01-01

    NASA Device Independent Graphics Library (NASADIG) is general-purpose computer-graphics package for computer-based engineering and management applications which gives opportunity to translate data into effective graphical displays for presentation. Features include two- and three-dimensional plotting, spline and polynomial interpolation, control of blanking of areas, multiple log and/or linear axes, control of legends and text, control of thicknesses of curves, and multiple text fonts. Included are subroutines for definition of areas and axes of plots; setup and display of text; blanking of areas; setup of style, interpolation, and plotting of lines; control of patterns and of shading of colors; control of legends, blocks of text, and characters; initialization of devices; and setting of mixed alphabets. Written in FORTRAN 77.

  19. Structure and tautomerism of tenuazonic acid – A synergetic computational and spectroscopic approach

    Energy Technology Data Exchange (ETDEWEB)

    Mikula, Hannes, E-mail: hannes.mikula@tuwien.ac.at [Vienna University of Technology, Institute of Applied Synthetic Chemistry, Getreidemarkt 9/163-OC, 1060 Vienna (Austria); University of Natural Resources and Life Sciences, Institute of Applied Genetics and Cell Biology, Muthgasse 18, 1190 Wien (Austria); Horkel, Ernst; Hans, Philipp; Hametner, Christian; Fröhlich, Johannes [Vienna University of Technology, Institute of Applied Synthetic Chemistry, Getreidemarkt 9/163-OC, 1060 Vienna (Austria)

    2013-04-15

    Highlights: ► Many published structures for tenuazonic acid (TeA) are incorrect. ► DFT calculations were used for quantum chemical treatment of tenuazonic acid. ► This article reports the confirmation of the main tautomeric structures of TeA. ► A synergetic computational and spectroscopic approach was applied. -- Abstract: All reasonable tautomers and rotamers of tenuazonic acid, which is considered to be of the highest toxicity amongst the Alternaria mycotoxins, were investigated by DFT calculations at different levels of theory in gas phase and in solution to obtain optimized geometries for further examinations. Calculated NMR spectra of tautomeric structures are being presented and compared to experimental data to finally achieve a synergetic computational and spectroscopic approach for structure elucidation of 3-acetyltetramic acids, affording the predominant tautomer of tenuazonic acid in aqueous solution. Furthermore we were able to simulate the less hindered rotation of the exocyclic acetyl group, which occurs after dissociation of tenuazonic acid in protic solvents.

  20. Accurate molecular structure and spectroscopic properties for nucleobases: A combined computational - microwave investigation of 2-thiouracil as a case study

    Science.gov (United States)

    Puzzarini, Cristina; Biczysko, Malgorzata; Barone, Vincenzo; Peña, Isabel; Cabezas, Carlos; Alonso, José L.

    2015-01-01

    The computational composite scheme purposely set up for accurately describing the electronic structure and spectroscopic properties of small biomolecules has been applied to the first study of the rotational spectrum of 2-thiouracil. The experimental investigation was made possible thanks to the combination of the laser ablation technique with Fourier Transform Microwave spectrometers. The joint experimental – computational study allowed us to determine accurate molecular structure and spectroscopic properties for the title molecule, but more important, it demonstrates a reliable approach for the accurate investigation of isolated small biomolecules. PMID:24002739

  1. 47 CFR 32.6124 - General purpose computers expense.

    Science.gov (United States)

    2010-10-01

    ... 47 Telecommunication 2 2010-10-01 2010-10-01 false General purpose computers expense. 32.6124... General purpose computers expense. This account shall include the costs of personnel whose principal job is the physical operation of general purpose computers and the maintenance of operating systems. This...

  2. Spectroscopic and computational characterization of laccases and their substrate radical intermediates.

    Science.gov (United States)

    Pogni, Rebecca; Baratto, Maria Camilla; Sinicropi, Adalgisa; Basosi, Riccardo

    2015-03-01

    Laccases are multicopper oxidases which oxidize a wide variety of aromatic compounds with the concomitant reduction of oxygen to water as by-product. Due to their high stability and biochemical versatility, laccases are key enzymes to be used as eco-friendly biocatalyst in biotechnological applications. The presence of copper paramagnetic species in the catalytic site paired with the substrate radical species produced in the catalytic cycle makes laccases particularly attractive to be studied by spectroscopic approaches. In this review, the potentiality of a combined multifrequency electron paramagnetic spectroscopy /computational approach to gain information on the nature of the catalytic site and radical species is presented. The knowledge at molecular level of the enzyme oxidative process can be of great help to model new enzymes with increased efficiency and robustness.

  3. Understanding reactivity of two newly synthetized imidazole derivatives by spectroscopic characterization and computational study

    Science.gov (United States)

    Hossain, Mossaraf; Thomas, Renjith; Mary, Y. Sheena; Resmi, K. S.; Armaković, Stevan; Armaković, Sanja J.; Nanda, Ashis Kumar; Vijayakumar, G.; Van Alsenoy, C.

    2018-04-01

    Two newly synthetized imidazole derivatives (1-(4-methoxyphenyl)-4,5-dimethyl-1H-imidazole-2-yl acetate (MPDIA) and 1-(4-bromophenyl)-4,5-dimethyl-1H-imidazole-2-yl acetate (BPDIA)) have been prepared by solvent-free synthesis pathway and their specific spectroscopic and reactive properties have been discussed based on combined experimental and computational approaches. Aside of synthesis, experimental part of this work included measurements of IR, FT-Raman and NMR spectra. All of the aforementioned spectra were also obtained computationally, within the framework of density functional theory (DFT) approach. Additionally, DFT calculations have been used in order to investigate local reactivity properties based on molecular orbital theory, molecular electrostatic potential (MEP), average local ionization energy (ALIE), Fukui functions and bond dissociation energy (BDE). Molecular dynamics (MD) simulations have been used in order to obtain radial distribution functions (RDF), which were used for identification of the atoms with pronounced interactions with water molecules. MEP showed negative regions are mainly localized over N28, O29, O35 atoms, it is represent with red colour in rainbow color scheme for MPDIA and BPDIA (which are most reactive sites for electrophilic attack). The first order hyperpolarizabilities of MPDIA and BPDIA are 20.15 and 6.10 times that of the standard NLO material urea. Potential interaction with antihypertensive protein hydrolase.

  4. 47 CFR 32.2124 - General purpose computers.

    Science.gov (United States)

    2010-10-01

    ... 47 Telecommunication 2 2010-10-01 2010-10-01 false General purpose computers. 32.2124 Section 32... General purpose computers. (a) This account shall include the original cost of computers and peripheral... financial, statistical, or other business analytical reports; preparation of payroll, customer bills, and...

  5. Dynamical, spectroscopic and computational imaging of bond breaking in photodissociation: roaming and role of conical intersections.

    Science.gov (United States)

    Nakamura, Masaaki; Tsai, Po-Yu; Kasai, Toshio; Lin, King-Chuen; Palazzetti, Federico; Lombardi, Andrea; Aquilanti, Vincenzo

    2015-01-01

    Recent experimental and theoretical advances in the study of the dissociation of excited molecules are revealing unexpected mechanisms, when their outcomes are tackled by combining (i) space-time ion imaging of translational features, with (ii) spectroscopic probing of rotational and vibrational distributions; crucial is the assistance of (iii) the quantum chemistry of structural investigations of rearrangements of chemical bonds, and of (iv) the simulations of molecular dynamics to follow the evolution of selective bond stretching and breaking. Here we present results of such an integrated approach to methyl formate, HCOOCH3, the simplest of esters; the main focus is on the rotovibrationally excited CO (v=1) product and in general on the energy distribution in the fragments. Previous laser studies of dissociation into CO and CH3OH at a sequence of various wavelengths discovered signatures of a roaming mechanism by the late arrival of CO (v=0) products in time-of-flight ion imaging. Subsequent detailed investigations as a function of excitation energy provided the assessment of the threshold, which opens for triple breakdown into CO and further fragments H and CH3O, as spectroscopically characterized by ion imaging and FTIR respectively. Accompanying quantum mechanical electronic structure calculations and classical molecular dynamics simulations clarify the origin of these fragments through "roaming" pathways involving incipient radical intermediates at energies below the triple fragmentation threshold: a specific role is played by nonadiabatic transitions at a conical intersection between ground and excited states; alternative pathways focalize our attention to regions of the potential energy surfaces other than those in the neighbourhoods of saddle points along minimum energy paths: eventually this leads us to look for avenues in reaction kinetics beyond those of venerable transition state theories.

  6. STATEFIT: a computer program to facilitate the interpretation of spectroscopic data

    International Nuclear Information System (INIS)

    Burson, S.B.; Wood, G.T.; Batson, C.H.

    1975-05-01

    STATEFIT is a program written in Fortran IV for the IBM 370/195 computer to facilitate the interpretation of spectroscopic data. A list containing all the experimentally determined γ-ray energies, their relative intensities, the uncertainties in each, and when known, the total internal conversion coefficients is supplied as input. A preliminary partial decay scheme is assumed to already exist, and a second list specifying those γ rays representing transitions between members of this group of energy levels is also provided as input data. Before execution is allowed to proceed, the two lists are subjected to ten different tests to locate possible user errors and if any are found, they are noted. Identification of a fatal error such as the inadvertent assignment of two different gamma rays between one pair of states, causes termination. The energies of the presumed states are not estimated, but are treated as varible parameters. For purposes of the calculation, each state is identified by an arbitrary index number. The best energy values of the states are determined by making a least-squares fit of the level energies to the network of assigned gamma rays. Transition intensities R/sub T/ = R/sub r/ (1 + a) are calculated, and for radioactive samples the fractional beta feeding to each state is computed. A table of all possible transitions between the calculated states is then computed and listed in monotonically increasing order. The complete list of experimentally observed gamma rays is then searched for additional acceptable assignments. The acceptance criterion for selection of such possible additional assignments is externally adjustable. Space required for 20 excited states, 50 assigned gamma rays and 100 observed gamma rays is 15C60 16 (89,184 10 ) bytes. Space required for 120 excited states, 500 assigned gamma rays and 1200 observed gamma rays is 61A58 16 (399,960 10 ) bytes

  7. Characterization of a spectroscopic detector for application in x-ray computed tomography

    Energy Technology Data Exchange (ETDEWEB)

    Dooraghi, A. A. [Lawrence Livermore National Lab. (LLNL), Livermore, CA (United States); Fix, B. J. [Lawrence Livermore National Lab. (LLNL), Livermore, CA (United States); Smith, J. A. [Lawrence Livermore National Lab. (LLNL), Livermore, CA (United States); Brown, W. D. [Lawrence Livermore National Lab. (LLNL), Livermore, CA (United States); Azevedo, S. G. [Lawrence Livermore National Lab. (LLNL), Livermore, CA (United States); Martz, H. E. [Lawrence Livermore National Lab. (LLNL), Livermore, CA (United States)

    2017-04-21

    Recent advances in cadmium telluride (CdTe) energy-discriminating pixelated detectors have enabled the possibility of Multi-Spectral X-ray Computed Tomography (MSXCT) to incorporate spectroscopic information into CT. MultiX ME 100 V2 is a CdTe-based spectroscopic x-ray detector array capable of recording energies from 20 to 160 keV in 1.1 keV energy bin increments. Hardware and software have been designed to perform radiographic and computed tomography tasks with this spectroscopic detector. Energy calibration is examined using the end-point energy of a bremsstrahlung spectrum and radioisotope spectral lines. When measuring the spectrum from Am-241 across 500 detector elements, the standard deviation of the peak-location and FWHM measurements are ±0.4 and ±0.6 keV, respectively. As these values are within the energy bin size (1.1 keV), detector elements are consistent with each other. The count rate is characterized, using a nonparalyzable model with a dead time of 64 ± 5 ns. This is consistent with the manufacturer’s quoted per detector-element linear-deviation at 2 Mpps (million photons per sec) of 8.9% (typical) and 12% (max). When comparing measured and simulated spectra, a low-energy tail is visible in the measured data due to the spectral response of the detector. If no valid photon detections are expected in the low-energy tail, then a background subtraction may be applied to allow for a possible first-order correction. If photons are expected in the low-energy tail, a detailed model must be implemented. A radiograph of an aluminum step wedge with a maximum height of about 20 mm shows an underestimation of attenuation by about 10% at 60 keV. This error is due to partial energy deposition from higher-energy (> 60 keV) photons into a lower-energy (~60 keV) bin, reducing the apparent attenuation. A radiograph of a PTFE cylinder taken using a bremsstrahlung spectrum from an x-ray voltage of 100 kV filtered by 1.3 mm Cu is reconstructed using Abel inversion

  8. Characterization of a spectroscopic detector for application in x-ray computed tomography

    Science.gov (United States)

    Dooraghi, Alex A.; Fix, Brian J.; Smith, Jerel A.; Brown, William D.; Azevedo, Stephen G.; Martz, Harry E.

    2017-09-01

    Recent advances in cadmium telluride (CdTe) energy-discriminating pixelated detectors have enabled the possibility of Multi-Spectral X-ray Computed Tomography (MSXCT) to incorporate spectroscopic information into CT. MultiX ME 100 V2 is a CdTe-based spectroscopic x-ray detector array capable of recording energies from 20 to 160 keV in 1.1 keV energy bin increments. Hardware and software have been designed to perform radiographic and computed tomography tasks with this spectroscopic detector. Energy calibration is examined using the end-point energy of a bremsstrahlung spectrum and radioisotope spectral lines. When measuring the spectrum from Am-241 across 500 detector elements, the standard deviation of the peak-location and FWHM measurements are +/- 0.4 and +/- 0.6 keV, respectively. As these values are within the energy bin size (1.1 keV), detector elements are consistent with each other. The count rate is characterized, using a nonparalyzable model with a dead time of 64 +/- 5 ns. This is consistent with the manufacturer's quoted per detector-element linear-deviation at 2 Mpps (million photons per sec) of 8.9 % (typical) and 12 % (max). When comparing measured and simulated spectra, a low-energy tail is visible in the measured data due to the spectral response of the detector. If no valid photon detections are expected in the low-energy tail, then a background subtraction may be applied to allow for a possible first-order correction. If photons are expected in the low-energy tail, a detailed model must be implemented. A radiograph of an aluminum step wedge with a maximum height of 20 mm shows an underestimation of attenuation by about 10 % at 60 keV. This error is due to partial energy deposition from higher energy (>60 keV) photons into a lower-energy ( 60 keV) bin, reducing the apparent attenuation. A radiograph of a polytetrafluoroethylene (PTFE) cylinder taken using a bremsstrahlung spectrum from an x-ray voltage of 100 kV filtered by 1.3 mm Cu is

  9. Particle in a Disk: A Spectroscopic and Computational Laboratory Exercise Studying the Polycyclic Aromatic Hydrocarbon Corannulene

    Science.gov (United States)

    Frey, E. Ramsey; Sygula, Andrzej; Hammer, Nathan I.

    2014-01-01

    This laboratory exercise introduces undergraduate chemistry majors to the spectroscopic and theoretical study of the polycyclic aromatic hydrocarbon (PAH), corannulene. Students explore the spectroscopic properties of corannulene using UV-vis and Raman vibrational spectroscopies. They compare their experimental results to simulated vibrational…

  10. Computing generalized Langevin equations and generalized Fokker-Planck equations.

    Science.gov (United States)

    Darve, Eric; Solomon, Jose; Kia, Amirali

    2009-07-07

    The Mori-Zwanzig formalism is an effective tool to derive differential equations describing the evolution of a small number of resolved variables. In this paper we present its application to the derivation of generalized Langevin equations and generalized non-Markovian Fokker-Planck equations. We show how long time scales rates and metastable basins can be extracted from these equations. Numerical algorithms are proposed to discretize these equations. An important aspect is the numerical solution of the orthogonal dynamics equation which is a partial differential equation in a high dimensional space. We propose efficient numerical methods to solve this orthogonal dynamics equation. In addition, we present a projection formalism of the Mori-Zwanzig type that is applicable to discrete maps. Numerical applications are presented from the field of Hamiltonian systems.

  11. 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

  12. Boundary layer computations using a generalized formulation

    Science.gov (United States)

    Bergeron, D.; Zingg, D. W.

    A numerical solution procedure for a generalized form of the boundary-layer equations based on the formulation of Steger and Van Dalsem is described. The formulation, which is intended for use in a fortified Navier-Stokes procedure, uses the boundary-layer equations expressed in body-confromal coordinates but transformed into generalized coordinates for the solution process. Results are presented for attached and separated transonic airfoil flows with external pressure gradient given from a Navier-Stokes solution in the boundary layers. Discrepancies are noted near shocks and trailing edges, where normal pressure gradients can be appreciable and streamwise velocity gradients can be high.

  13. General aviation design synthesis utilizing interactive computer graphics

    Science.gov (United States)

    Galloway, T. L.; Smith, M. R.

    1976-01-01

    Interactive computer graphics is a fast growing area of computer application, due to such factors as substantial cost reductions in hardware, general availability of software, and expanded data communication networks. In addition to allowing faster and more meaningful input/output, computer graphics permits the use of data in graphic form to carry out parametric studies for configuration selection and for assessing the impact of advanced technologies on general aviation designs. The incorporation of interactive computer graphics into a NASA developed general aviation synthesis program is described, and the potential uses of the synthesis program in preliminary design are demonstrated.

  14. A spectroscopic and computational study of the singlet and triplet excited states of synthetic β-functionalized chlorins

    International Nuclear Information System (INIS)

    Brueckner, Christian; McCarthy, Jason R.; Daniell, Heather W.; Pendon, Zeus D.; Ilagan, Robielyn P.; Francis, Tasha M.; Ren Lei; Birge, Robert R.; Frank, Harry A.

    2003-01-01

    This paper presents a comparative investigation of the absorption, fluorescence, electron paramagnetic resonance (EPR), and transient triplet-triplet absorption spectroscopic properties and triplet state dynamics of two functionalized, synthetic, meso-phenylchlorins. The chromophores investigated are the novel 2-hydroxy-3-oxa-5,10,15,20-tetrakisphenylchlorin (3) and the known 2,3-dioxo-5,10,15,20-tetrakisphenylchlorin (4). In these chromophores, one peripheral -CH-CH- bond of the parent porphyrin meso-tetrakisphenylporphyrin (TPP, 1) was formally replaced by a -CH(OH)O- (lactol) or a β-diketone moiety. The spectroscopic data are compared with results from investigations on the parent porphyrin TPP studied here and the parent chlorin 5,10,15,20-tetrakisphenylchlorin (TPC, 2) from the literature. The spectroscopic observables are examined both qualitatively within the framework of the four orbital model and quantitatively using MNDO-PSDCI methods. The results delineate the role of β-lactol and β-dicarbonyl moieties in controlling the electronic and spectroscopic properties of these chromophores. This investigation serves as the foundation from which to derive a general understanding of the effects of β-functionalization on the electronic properties of chlorin-type chromophores. This knowledge is required for the design and understanding of long-wavelength absorbing and fluorescing chromophores to be used in light harvesting systems and photomedicine

  15. A Computer Tutorial on the Principles of Stimulus Generalization.

    Science.gov (United States)

    Graham, Robert B.

    1998-01-01

    Describes a computer tutorial that teaches the fundamentals of stimulus generalization in operant learning. Concepts covered include reinforcement, discrimination learning, stimulus continua, generalization, generalization gradients, and peak shift. The tutorial also reviews applications in human and animal situations. The content is appropriate…

  16. Using Algebraic Computing To Teach General Relativity And Cosmology

    Science.gov (United States)

    Vulcanov, Dumitru N.; Boată, Remus-Ştefan Ş.

    2012-12-01

    The article presents some new aspects and experience on the use of computer in teaching general relativity and cosmology for undergraduate students (and not only) with some experience in computer manipulation. Some years ago certain results were reported [1] using old fashioned computer algebra platforms but the growing popularity of graphical platforms as Maple and Mathematica forced us to adapt and reconsider our methods and programs. We will describe some simple algebraic programming procedures (in Maple with GrTensorII package) for obtaining and the study of some exact solutions of the Einstein equations in order to convince a dedicated student in general relativity about the utility of a computer algebra system.

  17. Computational Aeroacoustics Using the Generalized Lattice Boltzmann Equation, Phase I

    Data.gov (United States)

    National Aeronautics and Space Administration — The overall objective of the proposed project is to develop a generalized lattice Boltzmann (GLB) approach as a potential computational aeroacoustics (CAA) tool for...

  18. General Computational Model for Human Musculoskeletal System of Spine

    Directory of Open Access Journals (Sweden)

    Kyungsoo Kim

    2012-01-01

    Full Text Available A general computational model of the human lumbar spine and trunk muscles including optimization formulations was provided. For a given condition, the trunk muscle forces could be predicted considering the human physiology including the follower load concept. The feasibility of the solution could be indirectly validated by comparing the compressive force, the shear force, and the joint moment. The presented general computational model and optimization technology can be fundamental tools to understand the control principle of human trunk muscles.

  19. The stability of spectroscopic instruments : a unified Allan variance computation scheme

    NARCIS (Netherlands)

    Ossenkopf, V.

    Context. The Allan variance is a standard technique to characterise the stability of spectroscopic instruments used in astronomical observations. The period for switching between source and reference measurement is often derived from the Allan minimum time. However, various methods are applied to

  20. Parameter Estimation for a Computable General Equilibrium Model

    DEFF Research Database (Denmark)

    Arndt, Channing; Robinson, Sherman; Tarp, Finn

    We introduce a maximum entropy approach to parameter estimation for computable general equilibrium (CGE) models. The approach applies information theory to estimating a system of nonlinear simultaneous equations. It has a number of advantages. First, it imposes all general equilibrium constraints...

  1. Parameter Estimation for a Computable General Equilibrium Model

    DEFF Research Database (Denmark)

    Arndt, Channing; Robinson, Sherman; Tarp, Finn

    2002-01-01

    We introduce a maximum entropy approach to parameter estimation for computable general equilibrium (CGE) models. The approach applies information theory to estimating a system of non-linear simultaneous equations. It has a number of advantages. First, it imposes all general equilibrium constraints...

  2. UDP-GlcNAc Analogs as Inhibitors of O-GlcNAc Transferase (OGT): Spectroscopic, Computational and Biological Studies.

    Science.gov (United States)

    Merino, Pedro; Ghirardello, Mattia; Perrone, Daniela; Chinaglia, Nicola; Sadaba, David; Delso, Ignacio; Tejero, Tomas; Marchesi, Elena; Fogagnolo, Marco; Rafie, Karim; van Aalten, Daan M F

    2018-03-07

    A series of glycomimetics of UDP-GlcNAc in which the β-phosphate has been replaced by either an alkyl chain or a triazolyl ring and the sugar moiety has been replaced by a pyrrolidine ring have been synthesized by using different click-chemistry procedures. Their affinity for human O-GlcNAc transferase (hOGT) has been evaluated and both spectroscopically and computationally studied. The binding epitopes of the best ligands have been determined in solution using saturation transfer difference (STD) NMR spectroscopy. Experimental, spectroscopic and computational results are in agreement, pointing out the essential role for binding of the β-phosphate. We have found that the loss of interactions from the -phosphate can be counterbalanced by the presence of hydrophobic groups at a pyrroline ring acting as a surrogate of the carbohydrate unit. Two of the glycomimetics prepared reach inhibition in the micromolar scale. © 2018 WILEY-VCH Verlag GmbH & Co. KGaA, Weinheim.

  3. General

    Indian Academy of Sciences (India)

    Page S20: NMR compound 4i. Page S22: NMR compound 4j. General: Chemicals were purchased from Fluka, Merck and Aldrich Chemical Companies. All the products were characterized by comparison of their IR, 1H NMR and 13C NMR spectroscopic data and their melting points with reported values. General procedure ...

  4. Spectroscopic and computational studies of reversible O2binding by a cobalt complex of relevance to cysteine dioxygenase.

    Science.gov (United States)

    Fischer, Anne A; Lindeman, Sergey V; Fiedler, Adam T

    2017-10-10

    The substitution of non-native metal ions into metalloenzyme active sites is a common strategy for gaining insights into enzymatic structure and function. For some nonheme iron dioxygenases, replacement of the Fe(ii) center with a redox-active, divalent transition metal (e.g., Mn, Co, Ni, Cu) gives rise to an enzyme with equal or greater activity than the wild-type enzyme. In this manuscript, we apply this metal-substitution approach to synthetic models of the enzyme cysteine dioxygenase (CDO). CDO is a nonheme iron dioxygenase that initiates the catabolism of l-cysteine by converting this amino acid to the corresponding sulfinic acid. Two mononuclear Co(ii) complexes (3 and 4) have been prepared with the general formula [Co 2+ (Tp R2 )(CysOEt)] (R = Ph (3) or Me (4); Tp R2 = hydrotris(pyrazol-1-yl)borate substituted with R-groups at the 3- and 5-positions, and CysOEt is the anion of l-cysteine ethyl ester). These Co(ii) complexes mimic the active-site structure of substrate-bound CDO and are analogous to functional iron-based CDO models previously reported in the literature. Characterization with X-ray crystallography and/or 1 H NMR spectroscopy revealed that 3 and 4 possess five-coordinate structures featuring facially-coordinating Tp R2 and S,N-bidentate CysOEt ligands. The electronic properties of these high-spin (S = 3/2) complexes were interrogated with UV-visible absorption and X-band electron paramagnetic resonance (EPR) spectroscopies. The air-stable nature of complex 3 replicates the inactivity of cobalt-substituted CDO. In contrast, complex 4 reversibly binds O 2 at reduced temperatures to yield an orange chromophore (4-O 2 ). Spectroscopic (EPR, resonance Raman) and computational (density functional theory, DFT) analyses indicate that 4-O 2 is a S = 1/2 species featuring a low-spin Co(iii) center bound to an end-on (η 1 ) superoxo ligand. DFT calculations were used to evaluate the energetics of key steps in the reaction mechanism. Collectively, these

  5. Spectroscopic analysis and control

    Energy Technology Data Exchange (ETDEWEB)

    Tate; , James D.; Reed, Christopher J.; Domke, Christopher H.; Le, Linh; Seasholtz, Mary Beth; Weber, Andy; Lipp, Charles

    2017-04-18

    Apparatus for spectroscopic analysis which includes a tunable diode laser spectrometer having a digital output signal and a digital computer for receiving the digital output signal from the spectrometer, the digital computer programmed to process the digital output signal using a multivariate regression algorithm. In addition, a spectroscopic method of analysis using such apparatus. Finally, a method for controlling an ethylene cracker hydrogenator.

  6. A general algorithm for computing distance transforms in linear time

    NARCIS (Netherlands)

    Meijster, A.; Roerdink, J.B.T.M.; Hesselink, W.H.; Goutsias, J; Vincent, L; Bloomberg, DS

    2000-01-01

    A new general algorithm fur computing distance transforms of digital images is presented. The algorithm consists of two phases. Both phases consist of two scans, a forward and a backward scan. The first phase scans the image column-wise, while the second phase scans the image row-wise. Since the

  7. Generalized Look-Ahead Methods for Computing Stationary Densities

    OpenAIRE

    R. Anton Braun; Huiyu Li; John Stachurski

    2011-01-01

    The look-ahead estimator is used to compute densities associated with Markov processes via simulation. We study a framework that extends the look-ahead estimator to a much broader range of applications. We provide a general asymptotic theory for the estimator, where both L1 consistency and L2 asymptotic normality are established.

  8. A hyperpower iterative method for computing the generalized Drazin ...

    Indian Academy of Sciences (India)

    Shwetabh Srivastava

    ... method for computing the generalized Drazin inverse of Banach algebra element. SHWETABH SRIVASTAVA1,*, DHARMENDRA K GUPTA2, PREDRAG STANIMIROVIC´3,. SUKHJIT SINGH4 and FALGUNI ROY2. 1 Department of Mathematics, School of Arts & Sciences, Amrita Vishwa Vidyapeetham, Amrita University,.

  9. Computational Algorithm for Covariant Series Expansions in General Relativity

    Directory of Open Access Journals (Sweden)

    Potashov Ivan

    2018-01-01

    Full Text Available We present a new algorithm for computing covariant power expansions of tensor fields in generalized Riemannian normal coordinates, introduced in some neighborhood of a parallelized k-dimensional submanifold (k = 0, 1, . . .< n; the case k = 0 corresponds to a point, by transforming the expansions to the corresponding Taylor series. For an arbitrary real analytic tensor field, the coefficients of such series are expressed in terms of its covariant derivatives and covariant derivatives of the curvature and the torsion. The algorithm computes the corresponding Taylor polynomials of arbitrary orders for the field components and is applicable to connections that are, in general, nonmetric and not torsion-free. We show that this computational problem belongs to the complexity class LEXP.

  10. General-purpose parallel simulator for quantum computing

    International Nuclear Information System (INIS)

    Niwa, Jumpei; Matsumoto, Keiji; Imai, Hiroshi

    2002-01-01

    With current technologies, it seems to be very difficult to implement quantum computers with many qubits. It is therefore of importance to simulate quantum algorithms and circuits on the existing computers. However, for a large-size problem, the simulation often requires more computational power than is available from sequential processing. Therefore, simulation methods for parallel processors are required. We have developed a general-purpose simulator for quantum algorithms/circuits on the parallel computer (Sun Enterprise4500). It can simulate algorithms/circuits with up to 30 qubits. In order to test efficiency of our proposed methods, we have simulated Shor's factorization algorithm and Grover's database search, and we have analyzed robustness of the corresponding quantum circuits in the presence of both decoherence and operational errors. The corresponding results, statistics, and analyses are presented in this paper

  11. Parallelized computation for computer simulation of electrocardiograms using personal computers with multi-core CPU and general-purpose GPU.

    Science.gov (United States)

    Shen, Wenfeng; Wei, Daming; Xu, Weimin; Zhu, Xin; Yuan, Shizhong

    2010-10-01

    Biological computations like electrocardiological modelling and simulation usually require high-performance computing environments. This paper introduces an implementation of parallel computation for computer simulation of electrocardiograms (ECGs) in a personal computer environment with an Intel CPU of Core (TM) 2 Quad Q6600 and a GPU of Geforce 8800GT, with software support by OpenMP and CUDA. It was tested in three parallelization device setups: (a) a four-core CPU without a general-purpose GPU, (b) a general-purpose GPU plus 1 core of CPU, and (c) a four-core CPU plus a general-purpose GPU. To effectively take advantage of a multi-core CPU and a general-purpose GPU, an algorithm based on load-prediction dynamic scheduling was developed and applied to setting (c). In the simulation with 1600 time steps, the speedup of the parallel computation as compared to the serial computation was 3.9 in setting (a), 16.8 in setting (b), and 20.0 in setting (c). This study demonstrates that a current PC with a multi-core CPU and a general-purpose GPU provides a good environment for parallel computations in biological modelling and simulation studies. Copyright 2010 Elsevier Ireland Ltd. All rights reserved.

  12. Synthesis, structure, spectroscopic investigations, and computational studies of optically pure β-ketoamide

    Energy Technology Data Exchange (ETDEWEB)

    Mtat, D.; Touati, R. [Université de Monastir, Laboratoire de Synthèse Organique Asymétrique et Catalyse Homogène (UR11ES56), Faculté des Sciences (Tunisia); Guerfel, T., E-mail: taha-guerfel@yahoo.fr [Université de Kairouan, Laboratoire d’Electrochimie, Matériaux et Environnement (Tunisia); Walha, K. [Université de Sfax, M.E.S.Lab. Faculté des Sciences de Sfax (Tunisia); Ben Hassine, B. [Université de Monastir, Laboratoire de Synthèse Organique Asymétrique et Catalyse Homogène (UR11ES56), Faculté des Sciences (Tunisia)

    2016-12-15

    Chemical preparation, X-ray single crystal diffraction, IR and NMR spectroscopic investigations of a novel nonlinear optical organic compound (C{sub 17}H{sub 22}NO{sub 2}Cl) are described. The compound crystallizes in the orthorhombic system with the non-centrosymmetric sp. gr. P2{sub 1}2{sub 1}2{sub 1}. In the crystal structure, molecules are interconnected by N–H…O hydrogen bonds forming infinite chains along a axis. The Hirshfeld surface and associated fingerprint plots of the compound are presented to explore the nature of intermolecular interactions and their relative contributions in building the solid-state architecture. The molecular HOMO–LUMO compositions and their respective energy gaps are also drawn to explain the activity of the compound. The first hyperpolarizability β{sub tot} of the title compound is determined using DFT calculations. The optical properties are also investigated by UV–Vis absorption spectrum.

  13. Toxic interaction mechanism of two fluoroquinolones with serum albumin by spectroscopic and computational methods.

    Science.gov (United States)

    Qin, Pengfei; Pan, Xingren; Liu, Rutao; Hu, Changwei; Dong, Yuliang

    2017-11-02

    To evaluate the toxicity of two fluoroquinolones (FQs), ciprofloxacin (CPFX), and enrofloxacin (ENFX), at the protein level, their binding modes with bovine serum albumin (BSA) were characterized by multiple spectroscopic and molecular docking methods under simulated physiological conditions. On the basis of fluorescence spectra, we concluded that both FQs greatly quenched the fluorescence intensity of BSA, which was attributed to the formation of a moderately strong complex mainly through electrostatic interactions. Besides, CPFX posed more of an affinity threat than ENFX. The molecular docking methods further illustrated that both CPFX and ENFX could bind into the subdomain IIIA of BSA and interact with Arg 508 and Lys 437, the positively charged residues in protein. Furthermore, as shown by the synchronous fluorescence, UV-Visible absorption and circular dichroism data, both CPFX and ENFX could lead to the conformational and microenvironmental changes of BSA, which may affect its physiological function.

  14. Computer code for general analysis of radon risks (GARR)

    International Nuclear Information System (INIS)

    Ginevan, M.

    1984-09-01

    This document presents a computer model for general analysis of radon risks that allow the user to specify a large number of possible models with a small number of simple commands. The model is written in a version of BASIC which conforms closely to the American National Standards Institute (ANSI) definition for minimal BASIC and thus is readily modified for use on a wide variety of computers and, in particular, microcomputers. Model capabilities include generation of single-year life tables from 5-year abridged data, calculation of multiple-decrement life tables for lung cancer for the general population, smokers, and nonsmokers, and a cohort lung cancer risk calculation that allows specification of level and duration of radon exposure, the form of the risk model, and the specific population assumed at risk. 36 references, 8 figures, 7 tables

  15. Spectroscopic and computational investigation of the structure and pharmacological activity of 1-benzylimidazole

    Directory of Open Access Journals (Sweden)

    A. Madanagopal

    2017-11-01

    Full Text Available The chemical and pharmacological activity of the compound 1-benzylimidazole was analysed using vibrational, NMR and UV-Visible spectroscopic tools. The necessary data were obtained by recording FT-IR, FT-Raman, NMR and UV-Visible spectra. 1H and 13C NMR spectral chemical shifts were observed and investigated to understand the basis of the antiparasitic, antifungal and antimicrobial activities. The elaborate electronic excitational absorptions in which bathochromic shifts in the UV-Visible spectrum are linked to strong cardiotonic activity are noteworthy. The pharmacodynamic activity was related to the molecular polarization as analysed according to different analytical parameters. The molecular reactivity was studied according to the dislocation of charge levels in frontier molecular orbitals. NBO analysis was carried out to delineate the asymmetric charge interaction transitions among orbitals, which were correlated with the pharmacological behaviour of the compound. The enantiomer errors in the electronic structure have been analysed by simulating ECD and VCD spectra. Keywords: 1-Benzylimidazole, Pharmacological, FT-IR, FT-Raman, NMR, Cardiotonic activity, Enantiomer, ECD and VCD spectra

  16. Spectroscopic characterization, antimicrobial activity, DFT computation and docking studies of sulfonamide Schiff bases

    Science.gov (United States)

    Mondal, Sudipa; Mandal, Santi M.; Mondal, Tapan Kumar; Sinha, Chittaranjan

    2017-01-01

    Schiff bases synthesised from the condensation of 2-(hydroxy)naphthaldehyde and sulfonamides (sufathiazole (STZ), sulfapyridine (SPY), sulfadiazine (SDZ), sulfamerazine (SMZ) and sulfaguanidine (SGN)) are characterized by different spectroscopic data (FTIR, UV-Vis, Mass, NMR) and two of them, (E)-4-(((2-hydroxynaphthalen-1-yl)methylene)amino)-N-(thiazol-2-yl)benzenesulfonamide (1a) and (E)-N-(diaminomethylene)-4-(((2-hydroxynaphthalen-1-yl)methylene)amino)benzenesulfonamide (1e) have been confirmed by single crystal X-ray structure determination. Antimicrobial activities of the Schiff bases have been evaluated against certified and resistant Gram positive (Staphylococcus aureus, Enterococcus facelis) and Gram negative (Streptococcus pyogenes, Salmonella typhi, Shigella dysenteriae, Shigella flexneri, Klebsiella pneumonia) pathogens. Performance of Schiff base against the resistant pathogens are better than standard stain and MIC data lie 32-128 μg/ml while parent sulfonamides are effectively inactive (MIC >512 μg/ml). The DFT optimized structures of the Schiff bases have been used to accomplish molecular docking studies with DHPS (dihydropteroate synthase) protein structure (downloaded from Protein Data Bank) to establish the most preferred mode of interaction. ADMET filtration, Cytotoxicity (MTT assay) and haemolysis assay have been examined for evaluation of druglike character.

  17. CONTUR: A program for X-ray photoemission spectroscopic personal computer-based data analysis

    Science.gov (United States)

    Contini, G.; Turchini, S.

    1996-03-01

    CONTUR, a computer program for photoemission data analysis written in QuickBasic that operates using an IBM personal computer (PC) or compatible, is described. It includes the following functions: plotting of up to four files, files saving, spectra comparison (including addition, subtraction and division) smoothing and median filtering, data marking, differentiating, resizing of X and Y scales, transforming binding into kinetic energy and vice versa, X axis cutting, showing X and Y values of the files, spikes removing, linear and Shirley background subtraction, calculating the area of the peaks, determination of maxima of the file, DOS shell. A brief description of the program and its capabilities is given.

  18. X-ray computer tomography, ultrasound and vibrational spectroscopic evaluation techniques of polymer gel dosimeters

    International Nuclear Information System (INIS)

    Baldock, Clive

    2004-01-01

    Since Gore et al published their paper on Fricke gel dosimetry, the predominant method of evaluation of both Fricke and polymer gel dosimeters has been magnetic resonance imaging (MRI). More recently optical computer tomography (CT) has also been a favourable evaluation method. Other techniques have been explored and developed as potential evaluation techniques in gel dosimetry. This paper reviews these other developments

  19. The NASA Ames Polycyclic Aromatic Hydrocarbon Infrared Spectroscopic Database : The Computed Spectra

    NARCIS (Netherlands)

    Bauschlicher, C. W.; Boersma, C.; Ricca, A.; Mattioda, A. L.; Cami, J.; Peeters, E.; de Armas, F. Sanchez; Saborido, G. Puerta; Hudgins, D. M.; Allamandola, L. J.

    The astronomical emission features, formerly known as the unidentified infrared bands, are now commonly ascribed to polycyclic aromatic hydrocarbons (PAHs). The laboratory experiments and computational modeling done at the NASA Ames Research Center to create a collection of PAH IR spectra relevant

  20. Synthesis, spectroscopic and computational characterization of the tautomerism of pyrazoline derivatives from chalcones

    Science.gov (United States)

    Miguel, Fábio Balbino; Dantas, Juliana Arantes; Amorim, Stefany; Andrade, Gustavo F. S.; Costa, Luiz Antônio Sodré; Couri, Mara Rubia Costa

    2016-01-01

    In the present study a series of novel pyrazolines derivatives has been synthesized, and their structures assigned on the basis of FT-Raman, 1H and 13C NMR spectral data and computational DFT calculations. A joint computational study using B3LYP/6-311G(2d,2p) density functional theory and FT-Raman investigation on the tautomerism of 3-(4-substituted-phenyl)-4,5-dihydro-5-(4-substituted-phenyl)pyrazole-1-carbothioamide and 3-(4-substituted-phenyl)-4,5-dihydro-5-(4-substituted-phenyl)pyrazole-1-carboxamide are presented. The structures were characterized as a minimum in the potential energy surface using DFT. The calculated Raman and NMR spectra were of such remarkable agreement to the experimental results that the equilibrium between tautomeric forms has been discussed in detail. Our study suggests the existence of tautomers, the carboxamide/carbothioamide group may tautomerize, in the solid state or in solution. Thermodynamic data calculated suggests that the R(Cdbnd S)NH2 and R(Cdbnd O)NH2 species are more stable than the R(Cdbnd NH)SH and R(Cdbnd NH)OH species. Additionally, results found for the 1H NMR shifting, pointed out to which structure is present.

  1. Ultrafast Spectroscopic and AB Initio Computational Investigations on Solvation Dynamics of Neutral and Deprotonated Tyrosine.

    Science.gov (United States)

    Fujiwara, Takashige; Zgierski, Marek Z.

    2015-06-01

    We have studied one of the aromatic amino acids, tyrosine, regarding its photophysical properties in various solvent conditions by using a femtosecond fluorescence up-conversion technique and high-level TDDFT and CC2 computations. In this talk, profound details not only on ultrafast solvation dynamics on a neutral tyrosine in various solvents, but also on the excited-state dynamics for a single- (or doubly-) deprotonated tyrosine under various pH solutions will be presented. In high basicity, a tyrosine shows different absorption/emission spectra, and a total spectrum consists of a combination of these individual spectra that depend on the pH of the solution. The time scale of acid--base equilibrium is essential in solvation dynamics; whereas the protonation is simply controlled by diffusion, the de-protonation is considered to be slow process such that acid--base equilibrium may not be reached in the short-lived excited state after photo-excitation. Experimental and computational approaches taken and insights obtained in this concerted work will be described.

  2. Computational studies on structure and spectroscopic properties of 4-(Boc-amino) pyridine

    Science.gov (United States)

    Vural, H.

    2015-12-01

    The molecular modeling of 4-(Boc-amino) pyridine was carried out using B3LYP, CAMB3LYP and PBE1PBE levels of density functional theory (DFT). The vibrational frequencies of the title molecule in the ground state were computed by using B3LYP, CAMB3LYP and PBE1PBE methods with the 6-31G + (d, p) basis set. Gauge-independent atomic orbital (GIAO) 1H and 13C nuclear magnetic resonance (NMR) chemical shift values of the 4-(Boc-amino) pyridine were calculated by using the DFT/B3LYP with 6-31G + (d, p) basis set. The solvent effect on the NMR spectra of the molecule was also examined using the B3LYP method by applying the integral equation formalism-polarized continuum model (IEF-PCM). The electronic properties, such as HOMO-LUMO energies, absorption wavelengths and excitation energy, were investigated by time dependent DFT (TD-DFT) method with IEF-PCM. The mulliken charges on the atoms and second-order interaction energies were derived from NBO analysis. To investigate the nonlinear optical (NLO) properties of the title molecule, the electric dipole moment, the mean polarizability and the mean first hyperpolarizability were computed by using the DFT method with B3LYP, CAM-B3LYP and PBE1PBE levels.

  3. DFT computation and spectroscopic analysis of N-(p-methoxybenzylidene)aniline, a potentially useful NLO material

    Science.gov (United States)

    Balachandran, V.; Santhi, G.; Karpagam, V.; Lakshmi, A.

    2013-09-01

    FT-Raman and IR spectra of the biologically active molecule N-(p-methoxybenzylidene)aniline (NpMBA) have been recorded and analyzed. The molecular geometry of the title compound in the ground state have been calculated by density functional theory (DFT) with 6-31+G(d) and 6-311++G(d, p) basis sets. The harmonic vibrational frequencies calculated for NpMBA at B3LYP level using higher basis set 6-311++G(d, p). There are four conformers, C1, C2, C3 and C4 for this molecule. The computational results diagnose the most stable conformer of NpMBA as the C4 form. In order to obtain the information about the influence of intramolecular interaction on the molecule the calculated geometries of NpMBA molecule was compared with experimental data. The results of the optimized molecular structure gave clear evidence for the intramolecular charge transfer (ICT). The electric dipole moment (μ) and first hyper polarizability (β) values of the investigated molecule were computed using density functional theory calculations. The calculated results also show that the NpMBA molecule might have microscopic non-linear optical (NLO) behavior with non-zero values. The effects of methoxy and central bond substituent in benzene ring in the vibrational wave numbers have been analyzed. NBO analysis is useful to understand the intra molecular hyper conjugative interaction between lone pair N and σ*(Csbnd C) bond orbital. The overlapping of atomic orbitals along with their predicted energy is explained on the basis of HOMO-LUMO energy gap calculations. The MEP surface and thermodynamic parameters are also predicted.

  4. Combined spectroscopic/computational studies of vitamin B12 precursors: geometric and electronic structures of cobinamides.

    Science.gov (United States)

    Reig, Amanda J; Conrad, Karen S; Brunold, Thomas C

    2012-03-05

    Vitamin B(12) (cyanocobalamin) and its biologically active derivatives, methylcobalamin and adenosylcobalamin, are members of the family of corrinoids, which also includes cobinamides. As biological precursors to cobalamins, cobinamides possess the same structural core, consisting of a low-spin Co(3+) ion that is ligated equatorially by the four nitrogens of a highly substituted tetrapyrrole macrocycle (the corrin ring), but differ with respect to the lower axial ligation. Specifically, cobinamides possess a water molecule instead of the nucleotide loop that coordinates axially to Co(3+)cobalamins via its dimethylbenzimidazole (DMB) base. Compared to the cobalamin species, cobinamides have proven much more difficult to study experimentally, thus far eluding characterization by X-ray crystallography. In this study, we have utilized combined quantum mechanics/molecular mechanics (QM/MM) computations to generate complete structural models of a representative set of cobinamide species with varying upper axial ligands. To validate the use of this approach, analogous QM/MM geometry optimizations were carried out on entire models of the cobalamin counterparts for which high-resolution X-ray structural data are available. The accuracy of the cobinamide structures was assessed further by comparing electronic absorption spectra computed using time-dependent density functional theory to those obtained experimentally. Collectively, the results obtained in this study indicate that the DMB → H(2)O lower axial ligand switch primarily affects the energies of the Co 3d(z(2))-based molecular orbital (MO) and, to a lesser extent, the other Co 3d-based MOs as well as the corrin π-based highest energy MO. Thus, while the energy of the lowest-energy electronic transition of cobalamins changes considerably as a function of the upper axial ligand, it is nearly invariant for the cobinamides.

  5. Intra-molecular electron communication, spectroscopic and conformational stability of the newly developed urethane modified polyetheramide coatings: Computational methods.

    Science.gov (United States)

    Adeniyi, Adebayo A; Akintayo, Cecilia O; Akintayo, Emmanuel T; Conradie, Jeanet

    2017-11-01

    There have been constant research efforts towards the development of new and thermally stable resins, containing properties to outdoor usage, such as high quality of adhesion, as well as resistance to water and acid, amongst others. In this computational study, the spectroscopic properties were calculated, also the intramolecular electronic communication, susceptibility, as well as conformational changes in two monomers of potential resins, namely Albiziabenth oil polyetheramide (ABOPEtA) and urethanated Albiziabenth oil polyetheramide (UABOPEtA), as well as their precursor, namely hydroxylethyl albiziabenth oil amide (HEABOA). Many of these computed properties clearly show that the urethane linkage group in UABOPEtA acts as a strong electron withdrawing group, consequently causing the rest of the molecule to be more nucleophilic. This leads to an increase in the stability of UABOPEtA, as compared the rest of the molecules, as evidenced by an increase in the intramolecular energy of interaction, as well as negative values of the polarizability exaltation index (Γ). Further UABOPEtA is also associated with higher non-linear optical properties, in terms of the hyperpolarizabilities (β) and increased aromaticity, than for molecules ABOPEtA and HEABOA. The conformational folding of molecule UABOPEtA is characterized by larger values of the bisphenol-A linkage bond angle C⋯C⋯C, contrary to the angle observed in molecule ABOPEtA. This is a direct effect of hiding the urethane unit in the cleft of the folded UABOPEtA, which clearly leads to an increase in the hydrophobicity of UABOPEtA. Copyright © 2017 Elsevier Inc. All rights reserved.

  6. A computational and spectroscopic study of the gas-phase conformers of adrenaline

    Science.gov (United States)

    Çarçabal, P.; Snoek, L. C.; van Mourik, T.

    The conformational landscapes of the neurotransmitter l-adrenaline (l-epinephrine) and its diastereoisomer pseudo-adrenaline, isolated in the gas phase and un-protonated, have been investigated by using a combination of mass-selected ultraviolet and infrared holeburn spectroscopy, following laser desorption of the sample into a pulsed supersonic argon jet, and DFT and ab initio computation (at the B3LYP/6-31+G*, MP2/6-31+G* and MP2/aug-cc-pVDZ levels of theory). Both for adrenaline and its diastereoisomer, pseudo-adrenaline, one dominant molecular conformation, very similar to the one seen in noradrenaline, has been observed. It could be assigned to an extended side-chain structure (AG1a) stabilized by an OH → N intramolecular hydrogen bond. An intramolecular hydrogen bond is also formed between the neighbouring hydroxyl groups on the catechol ring. The presence of further conformers for both diastereoisomers could not be excluded, but overlapping electronic spectra and low ion signals prevented further assignments.

  7. Exploiting optical waveguides in general-purpose parallel computing

    Science.gov (United States)

    Davis, Martin H., Jr.; Ramachandran, Umakishore

    1993-02-01

    We motivate our interest in examining how optics can be used in a class of general purpose parallel computer architectures called Distributed Shared Memory (DSM). We describe an abstract DSM architecture called Beehive that incorporates a weak memory model called Buffered Consistency. We propose a specific optical implementation of Beehive called OBee. This optical implementation uses optical waveguides to implement an interconnection network called Optical Broadcast Rings (OBRs). The OBRs are used in OBee as part of the hybrid electronic/optical hardware support for cache coherency and three types of synchronization (locks, barriers, and combining F&OPs). We also use the OBRs to propose purely optical hardware support for the locks and barriers.

  8. Computable general equilibrium model fiscal year 2013 capability development report

    Energy Technology Data Exchange (ETDEWEB)

    Edwards, Brian Keith [Los Alamos National Lab. (LANL), Los Alamos, NM (United States); Rivera, Michael Kelly [Los Alamos National Lab. (LANL), Los Alamos, NM (United States); Boero, Riccardo [Los Alamos National Lab. (LANL), Los Alamos, NM (United States)

    2016-05-17

    This report documents progress made on continued developments of the National Infrastructure Simulation and Analysis Center (NISAC) Computable General Equilibrium Model (NCGEM), developed in fiscal year 2012. In fiscal year 2013, NISAC the treatment of the labor market and tests performed with the model to examine the properties of the solutions computed by the model. To examine these, developers conducted a series of 20 simulations for 20 U.S. States. Each of these simulations compared an economic baseline simulation with an alternative simulation that assumed a 20-percent reduction in overall factor productivity in the manufacturing industries of each State. Differences in the simulation results between the baseline and alternative simulations capture the economic impact of the reduction in factor productivity. While not every State is affected in precisely the same way, the reduction in manufacturing industry productivity negatively affects the manufacturing industries in each State to an extent proportional to the reduction in overall factor productivity. Moreover, overall economic activity decreases when manufacturing sector productivity is reduced. Developers ran two additional simulations: (1) a version of the model for the State of Michigan, with manufacturing divided into two sub-industries (automobile and other vehicle manufacturing as one sub-industry and the rest of manufacturing as the other subindustry); and (2) a version of the model for the United States, divided into 30 industries. NISAC conducted these simulations to illustrate the flexibility of industry definitions in NCGEM and to examine the simulation properties of in more detail.

  9. Computational and Spectroscopic Investigations of the Molecular Scale Structure and Dynamics of Geologically Important Fluids and Mineral-Fluid Interfaces

    International Nuclear Information System (INIS)

    Kirkpatrick, R. James; Kalinichev, Andrey G.

    2008-01-01

    significantly larger systems. These calculations have allowed us, for the first time, to study the effects of metal cations with different charges and charge density on the NOM aggregation in aqueous solutions. Other computational work has looked at the longer-time-scale dynamical behavior of aqueous species at mineral-water interfaces investigated simultaneously by NMR spectroscopy. Our experimental NMR studies have focused on understanding the structure and dynamics of water and dissolved species at mineral-water interfaces and in two-dimensional nano-confinement within clay interlayers. Combined NMR and MD study of H2O, Na+, and Cl- interactions with the surface of quartz has direct implications regarding interpretation of sum frequency vibrational spectroscopic experiments for this phase and will be an important reference for future studies. We also used NMR to examine the behavior of K+ and H2O in the interlayer and at the surfaces of the clay minerals hectorite and illite-rich illite-smectite. This the first time K+ dynamics has been characterized spectroscopically in geochemical systems. Preliminary experiments were also performed to evaluate the potential of 75As NMR as a probe of arsenic geochemical behavior. The 75As NMR study used advanced signal enhancement methods, introduced a new data acquisition approach to minimize the time investment in ultra-wide-line NMR experiments, and provides the first evidence of a strong relationship between the chemical shift and structural parameters for this experimentally challenging nucleus. We have also initiated a series of inelastic and quasi-elastic neutron scattering measurements of water dynamics in the interlayers of clays and layered double hydroxides. The objective of these experiments is to probe the correlations of water molecular motions in confined spaces over the scale of times and distances most directly comparable to our MD simulations and on a time scale different than that probed by NMR. This work is being done

  10. Isolation, characterization, spectroscopic properties and quantum chemical computations of an important phytoalexin resveratrol as antioxidant component from Vitis labrusca L. and their chemical compositions

    Science.gov (United States)

    Güder, Aytaç; Korkmaz, Halil; Gökce, Halil; Alpaslan, Yelda Bingöl; Alpaslan, Gökhan

    2014-12-01

    In this study, isolation and characterization of trans-resveratrol (RES) as an antioxidant compound were carried out from VLE, VLG and VLS. Furthermore, antioxidant activities were evaluated by using six different methods. Finally, total phenolic, flavonoid, ascorbic acid, anthocyanin, lycopene, β-carotene and vitamin E contents were carried out. In addition, the FT-IR, 13C and 1H NMR chemical shifts and UV-vis. spectra of trans-resveratrol were experimentally recorded. Quantum chemical computations such as the molecular geometry, vibrational frequencies, UV-vis. spectroscopic parameters, HOMOs-LUMOs energies, molecular electrostatic potential (MEP), natural bond orbitals (NBO) and nonlinear optics (NLO) properties of title molecule have been calculated by using DFT/B3PW91 method with 6-311++G(d,p) basis set in ground state for the first time. The obtained results show that the calculated spectroscopic data are in a good agreement with experimental data.

  11. 29 CFR 541.400 - General rule for computer employees.

    Science.gov (United States)

    2010-07-01

    ... computer employees whose primary duty consists of: (1) The application of systems analysis techniques and... computer systems or programs, including prototypes, based on and related to user or system design specifications; (3) The design, documentation, testing, creation or modification of computer programs related to...

  12. Control rod computer code IAMCOS: general theory and numerical methods

    International Nuclear Information System (INIS)

    West, G.

    1982-11-01

    IAMCOS is a computer code for the description of mechanical and thermal behavior of cylindrical control rods for fast breeders. This code version was applied, tested and modified from 1979 to 1981. In this report are described the basic model (02 version), theoretical definitions and computation methods [fr

  13. The NASA Ames PAH IR Spectroscopic Database: Computational Version 3.00 with Updated Content and the Introduction of Multiple Scaling Factors

    Science.gov (United States)

    Bauschlicher, Charles W., Jr.; Ricca, A.; Boersma, C.; Allamandola, L. J.

    2018-02-01

    Version 3.00 of the library of computed spectra in the NASA Ames PAH IR Spectroscopic Database (PAHdb) is described. Version 3.00 introduces the use of multiple scale factors, instead of the single scaling factor used previously, to align the theoretical harmonic frequencies with the experimental fundamentals. The use of multiple scale factors permits the use of a variety of basis sets; this allows new PAH species to be included in the database, such as those containing oxygen, and yields an improved treatment of strained species and those containing nitrogen. In addition, the computed spectra of 2439 new PAH species have been added. The impact of these changes on the analysis of an astronomical spectrum through database-fitting is considered and compared with a fit using Version 2.00 of the library of computed spectra. Finally, astronomical constraints are defined for the PAH spectral libraries in PAHdb.

  14. Editorial: Computational Creativity, Concept Invention, and General Intelligence

    Science.gov (United States)

    Besold, Tarek R.; Kühnberger, Kai-Uwe; Veale, Tony

    2015-12-01

    Over the last decade, computational creativity as a field of scientific investigation and computational systems engineering has seen growing popularity. Still, the levels of development between projects aiming at systems for artistic production or performance and endeavours addressing creative problem-solving or models of creative cognitive capacities is diverging. While the former have already seen several great successes, the latter still remain in their infancy. This volume collects reports on work trying to close the accrued gap.

  15. A comprehensive spectroscopic and computational investigation of intramolecular proton transfer in the excited states of 2-(2′-hydroxyphenyl) benzoxazole and its derivatives

    Energy Technology Data Exchange (ETDEWEB)

    Padalkar, Vikas S. [Tinctorial Chemistry Group, Institute of Chemical Technology, Matunga, Mumbai 400019 (India); Ramasami, Ponnadurai, E-mail: ramchemi@intnet.mu [Computational Chemistry Group, Department of Chemistry, Faculty of Science, University of Mauritius, Réduit (Mauritius); Sekar, Nagaiyan, E-mail: n.sekar@ictmumbai.edu.in [Tinctorial Chemistry Group, Institute of Chemical Technology, Matunga, Mumbai 400019 (India)

    2014-02-15

    The excited-state intramolecular proton transfer (ESIPT) fluorescence of the 2-(2′ hydroxyphenyl) benzoxazole (HBO) and its derivatives with NO{sub 2} as electron acceptor and NH{sub 2} as electron donor at the 4 and 5 position of benzoxazole ring was studied by spectroscopic and computational methods. The changes in the electronic transition, energy levels, and orbital diagrams of the HBO derivatives were investigated using the DFT computations and they were correlated with the experimental spectral emission. The benzoxazole derivatives are fluorescent under UV-light in solution. Photophysical properties of the compounds were also studied in solvents of different polarities. Experimental absorption and emission wavelengths are in agreement with those computed with a deviation ranging between 0 and 50%. The computational methods have been useful for molecular understanding of the transitions responsible for the fluorescent spectra. -- Highlights: • Experimental photophysical properties of 2-substituted benzoxazoles in different solvents have been studied and compared with the computational data. • Compounds show dual emission due to ESIPT process and was supported by DFT and TD-DFT computations. • Experimental results and computational results are in good agreements.

  16. Scintillation camera-computer systems: General principles of quality control

    International Nuclear Information System (INIS)

    Ganatra, R.D.

    1992-01-01

    Scintillation camera-computer systems are designed to allow the collection, digital analysis and display of the image data from a scintillation camera. The components of the computer in such a system are essentially the same as those of a computer used in any other application, i.e. a central processing unit (CPU), memory and magnetic storage. Additional hardware items necessary for nuclear medicine applications are an analogue-to-digital converter (ADC), which converts the analogue signals from the camera to digital numbers, and an image display. It is possible that the transfer of data from camera to computer degrades the information to some extent. The computer can generate the image for display, but it also provides the capability of manipulating the primary data to improve the display of the image. The first function of conversion from analogue to digital mode is not within the control of the operator, but the second type of manipulation is in the control of the operator. These type of manipulations should be done carefully without sacrificing the integrity of the incoming information

  17. Spectroscopic profiling and computational study of the binding of tschimgine: A natural monoterpene derivative, with calf thymus DNA

    Science.gov (United States)

    Khajeh, Masoumeh Ashrafi; Dehghan, Gholamreza; Dastmalchi, Siavoush; Shaghaghi, Masoomeh; Iranshahi, Mehrdad

    2018-03-01

    DNA is a major target for a number of anticancer substances. Interaction studies between small molecules and DNA are essential for rational drug designing to influence main biological processes and also introducing new probes for the assay of DNA. Tschimgine (TMG) is a monoterpene derivative with anticancer properties. In the present study we tried to elucidate the interaction of TMG with calf thymus DNA (CT-DNA) using different spectroscopic methods. UV-visible absorption spectrophotometry, fluorescence and circular dichroism (CD) spectroscopies as well as molecular docking study revealed formation of complex between TMG and CT-DNA. Binding constant (Kb) between TMG and DNA was 2.27 × 104 M- 1, that is comparable to groove binding agents. The fluorescence spectroscopic data revealed that the quenching mechanism of fluorescence of TMG by CT-DNA is static quenching. Thermodynamic parameters (ΔH analysis, viscosity measurements and molecular docking.

  18. Motion of Br2 molecules in clathrate cages. A computational study of the dynamic effects on its spectroscopic behavior.

    Science.gov (United States)

    Bernal-Uruchurtu, M I; Janda, Kenneth C; Hernández-Lamoneda, R

    2015-01-22

    This work looks into the spectroscopic behavior of bromine molecules trapped in clathrate cages combining different methodologies. We developed a semiempirical quantum mechanical model to incorporate through molecular dynamics trajectories, the effect movement of bromine molecules in clathrate cages has on its absorption spectra. A simple electrostatic model simulating the cage environment around bromine predicts a blue shift in the spectra, in good agreement with the experimental evidence.

  19. The Computer in the General Curriculum. Term 1.

    Science.gov (United States)

    Shires, David, Ed.

    Designed to provide information on educational computing to elementary and secondary school educators, particularly those in South Australia, this publication is produced once each term. The Term 1 issue includes the following articles: a description of Information Technology Month (July 1984) activities in South Australia; "Software Piracy…

  20. A Generalized Computer Simulation Language for Naval Systems Modeling.

    Science.gov (United States)

    1981-06-30

    A. B., "GASP", Enclopedia of Computer Science and Technology, J. Belzer, A. G. Holzman , and A. Kent, Editors, Vol. 8, Marcel Dekker, Inc., 1977. 39...Blacksburg, VA 24061 David Taylor Naval Ship Research & Development Center (DTNSRDC) Dr. A. Alan B. Pritsker Carderock Department of Industrial Engineering

  1. SYNCOM: A general syntax conversion language and computer program

    International Nuclear Information System (INIS)

    Bindon, D.C.

    1972-09-01

    The problems of syntax conversion are discussed and the reasons given for the choice of the Interpretive method. A full description is given of the SYNCON language and computer program together with brief details of some programs written in the language. (author)

  2. Factors Affecting Preservice Teachers' Computer Use for General Purposes: Implications for Computer Training Courses

    Science.gov (United States)

    Zogheib, Salah

    2014-01-01

    As the majority of educational research has focused on preservice teachers' computer use for "educational purposes," the question remains: Do preservice teachers use computer technology for daily life activities and encounters? And do preservice teachers' personality traits and motivational beliefs related to computer training provided…

  3. Proper generalized decompositions an introduction to computer implementation with Matlab

    CERN Document Server

    Cueto, Elías; Alfaro, Icíar

    2016-01-01

    This book is intended to help researchers overcome the entrance barrier to Proper Generalized Decomposition (PGD), by providing a valuable tool to begin the programming task. Detailed Matlab Codes are included for every chapter in the book, in which the theory previously described is translated into practice. Examples include parametric problems, non-linear model order reduction and real-time simulation, among others. Proper Generalized Decomposition (PGD) is a method for numerical simulation in many fields of applied science and engineering. As a generalization of Proper Orthogonal Decomposition or Principal Component Analysis to an arbitrary number of dimensions, PGD is able to provide the analyst with very accurate solutions for problems defined in high dimensional spaces, parametric problems and even real-time simulation. .

  4. Automatic computation and solution of generalized harmonic balance equations

    Science.gov (United States)

    Peyton Jones, J. C.; Yaser, K. S. A.; Stevenson, J.

    2018-02-01

    Generalized methods are presented for generating and solving the harmonic balance equations for a broad class of nonlinear differential or difference equations and for a general set of harmonics chosen by the user. In particular, a new algorithm for automatically generating the Jacobian of the balance equations enables efficient solution of these equations using continuation methods. Efficient numeric validation techniques are also presented, and the combined algorithm is applied to the analysis of dc, fundamental, second and third harmonic response of a nonlinear automotive damper.

  5. The Relationship between Computational Fluency and Student Success in General Studies Mathematics

    Science.gov (United States)

    Hegeman, Jennifer; Waters, Gavin

    2012-01-01

    Many developmental mathematics programs emphasize computational fluency with the assumption that this is a necessary contributor to student success in general studies mathematics. In an effort to determine which skills are most essential, scores on a computational fluency test were correlated with student success in general studies mathematics at…

  6. A hyperpower iterative method for computing the generalized Drazin ...

    Indian Academy of Sciences (India)

    Shwetabh Srivastava

    in a Banach algebra, under certain conditions. An explicit representation of the Drazin inverse of ap ю bq, where a, b 2 C n 0 and p, q are idempotents in J , was derived in [19]. The authors of [20] characterized pre-orders on the set of all bounded linear oper- ators between Banach spaces involving the generalized Drazin.

  7. A hyperpower iterative method for computing the generalized Drazin ...

    Indian Academy of Sciences (India)

    A quadratically convergent Newton-type iterative scheme is proposed for approximating the generalized Drazin inverse bd of the Banach algebra element b. Further, its extension into the form of the hyperpower iterative method of arbitrary order p ≤ 2 is presented. Convergence criteria along with the estimation of error ...

  8. DEEP: a general computational framework for predicting enhancers

    KAUST Repository

    Kleftogiannis, Dimitrios A.

    2014-11-05

    Transcription regulation in multicellular eukaryotes is orchestrated by a number of DNA functional elements located at gene regulatory regions. Some regulatory regions (e.g. enhancers) are located far away from the gene they affect. Identification of distal regulatory elements is a challenge for the bioinformatics research. Although existing methodologies increased the number of computationally predicted enhancers, performance inconsistency of computational models across different cell-lines, class imbalance within the learning sets and ad hoc rules for selecting enhancer candidates for supervised learning, are some key questions that require further examination. In this study we developed DEEP, a novel ensemble prediction framework. DEEP integrates three components with diverse characteristics that streamline the analysis of enhancer\\'s properties in a great variety of cellular conditions. In our method we train many individual classification models that we combine to classify DNA regions as enhancers or non-enhancers. DEEP uses features derived from histone modification marks or attributes coming from sequence characteristics. Experimental results indicate that DEEP performs better than four state-of-the-art methods on the ENCODE data. We report the first computational enhancer prediction results on FANTOM5 data where DEEP achieves 90.2% accuracy and 90% geometric mean (GM) of specificity and sensitivity across 36 different tissues. We further present results derived using in vivo-derived enhancer data from VISTA database. DEEP-VISTA, when tested on an independent test set, achieved GM of 80.1% and accuracy of 89.64%. DEEP framework is publicly available at http://cbrc.kaust.edu.sa/deep/.

  9. GIANT: a computer code for General Interactive ANalysis of Trajectories

    International Nuclear Information System (INIS)

    Jaeger, J.; Lee, M.; Servranckx, R.; Shoaee, H.

    1985-04-01

    Many model-driven diagnostic and correction procedures have been developed at SLAC for the on-line computer controlled operation of SPEAR, PEP, the LINAC, and the Electron Damping Ring. In order to facilitate future applications and enhancements, these procedures are being collected into a single program, GIANT. The program allows interactive diagnosis as well as performance optimization of any beam transport line or circular machine. The test systems for GIANT are those of the SLC project. The organization of this program and some of the recent applications of the procedures will be described in this paper

  10. General-Purpose Computation with Neural Networks: A Survey of Complexity Theoretic Results

    Czech Academy of Sciences Publication Activity Database

    Šíma, Jiří; Orponen, P.

    2003-01-01

    Roč. 15, č. 12 (2003), s. 2727-2778 ISSN 0899-7667 R&D Projects: GA AV ČR IAB2030007; GA ČR GA201/02/1456 Institutional research plan: AV0Z1030915 Keywords : computational power * computational complexity * perceptrons * radial basis functions * spiking neurons * feedforward network s * reccurent network s * probabilistic computation * analog computation Subject RIV: BA - General Mathematics Impact factor: 2.747, year: 2003

  11. General-purpose interface bus for multiuser, multitasking computer system

    Science.gov (United States)

    Generazio, Edward R.; Roth, Don J.; Stang, David B.

    1990-01-01

    The architecture of a multiuser, multitasking, virtual-memory computer system intended for the use by a medium-size research group is described. There are three central processing units (CPU) in the configuration, each with 16 MB memory, and two 474 MB hard disks attached. CPU 1 is designed for data analysis and contains an array processor for fast-Fourier transformations. In addition, CPU 1 shares display images viewed with the image processor. CPU 2 is designed for image analysis and display. CPU 3 is designed for data acquisition and contains 8 GPIB channels and an analog-to-digital conversion input/output interface with 16 channels. Up to 9 users can access the third CPU simultaneously for data acquisition. Focus is placed on the optimization of hardware interfaces and software, facilitating instrument control, data acquisition, and processing.

  12. New insights into the dimerization and site-specific cooperative interaction of Azure B with model transport proteins by spectroscopic and computational studies.

    Science.gov (United States)

    Arumugam, Selva Sharma; Subramanian, Nandhitha; Malaichamy, Ilanchelian

    2016-11-01

    In the present study, the interaction of model transport proteins Human serum albumin (HSA) and Bovine serum albumin (BSA) with a photoactive dye, Azure B (AZB) were studied by spectroscopic and in silico methods. The absorption spectral behavior of AZB in the presence of varying concentrations of serum albumins (HSA and BSA) revealed the formation of dye aggregates within the protein cavity. The binding parameters computed from the emission quenching data showed that AZB bind to HSA and BSA with significant affinity and it was revealed that both the serum proteins (HSA and BSA) can bind AZB at more than one binding sites having at least one high-affinity binding site with different affinities (non-independent). The existence of static quenching mechanism was further evidenced from the time-resolved fluorescence spectroscopic analysis. Site-competitive replacement experiments with specific site markers showed that AZB binds to site I of HSA and BSA. AutoDock based blind docking approach and molecular dynamics simulation studies were used to analyze the most probable binding location of AZB in HSA and BSA. The AZB induced unfolding of HSA and BSA was established by using absorption, circular dichroism and FT-IR spectral studies. The influence of AZB complexation on the biological function of HSA and BSA was evaluated by probing the hydrolysis of p-nitrophenyl acetate. Copyright © 2016 Elsevier B.V. All rights reserved.

  13. Synthesis, characterization, in silico ADMET prediction, and protein binding analysis of a novel zinc(II) Schiff-base complex: Application of multi-spectroscopic and computational techniques.

    Science.gov (United States)

    Shahraki, Somaye; Shiri, Fereshteh; Saeidifar, Maryam

    2017-06-22

    By reaction of 1,2-diaminocyclohexane with the 2,3-butanedione monoxime in the presence of ZnCl 2 , a new Schiff base complex was obtained. This complex was characterized by elemental analyses, FT-IR, 1 H NMR, UV-Vis, and conductivity measurements. The reactivity of this complex to human serum albumin (HSA) under simulative physiological conditions was studied by spectroscopic and molecular docking analysis. Experimental results at various temperatures indicated that the intrinsic fluorescence of protein was quenched through a static quenching mechanism. The negative value of enthalpy change and positive value of entropy change indicated that both hydrogen bonding and hydrophobic forces played a major role in the binding of Zn(II) complex to HSA. FT-IR, three-dimensional fluorescence, and UV-Vis absorption results showed that the secondary structure of HSA changed after Zn(II) complex bound to protein. The binding distance was calculated to be 4.96 nm, according to fluorescence resonance energy transfer. Molecular docking results confirmed the spectroscopic results and showed that above complex is embedded into subdomain IIA of protein. All these experimental and computational results clarified that Zn(II) complex could bind with HSA effectively, which could be a useful guideline for efficient Schiff-base drug design.

  14. Computing Generalized Matrix Inverse on Spiking Neural Substrate

    Directory of Open Access Journals (Sweden)

    Rohit Shukla

    2018-03-01

    Full Text Available Emerging neural hardware substrates, such as IBM's TrueNorth Neurosynaptic System, can provide an appealing platform for deploying numerical algorithms. For example, a recurrent Hopfield neural network can be used to find the Moore-Penrose generalized inverse of a matrix, thus enabling a broad class of linear optimizations to be solved efficiently, at low energy cost. However, deploying numerical algorithms on hardware platforms that severely limit the range and precision of representation for numeric quantities can be quite challenging. This paper discusses these challenges and proposes a rigorous mathematical framework for reasoning about range and precision on such substrates. The paper derives techniques for normalizing inputs and properly quantizing synaptic weights originating from arbitrary systems of linear equations, so that solvers for those systems can be implemented in a provably correct manner on hardware-constrained neural substrates. The analytical model is empirically validated on the IBM TrueNorth platform, and results show that the guarantees provided by the framework for range and precision hold under experimental conditions. Experiments with optical flow demonstrate the energy benefits of deploying a reduced-precision and energy-efficient generalized matrix inverse engine on the IBM TrueNorth platform, reflecting 10× to 100× improvement over FPGA and ARM core baselines.

  15. Generalized added masses computation for fluid structure interaction

    International Nuclear Information System (INIS)

    Lazzeri, L.; Cecconi, S.; Scala, M.

    1983-01-01

    The aim of this paper a description of a method to simulate the dynamic effect of a fluid between two structures by means of an added mass and an added stiffness. The method is based on a potential theory which assumes the fluid is inviscid and incompressible (the case of compressibility is discussed); a solution of the corresponding field equation is given as a superposition of elementary conditions (i.e. applicable to elementary boundary conditions). Consequently the pressure and displacements of the fluid on the boundary are given as a function of the series coefficients; the ''work lost'' (i.e. the work done by the pressures on the difference between actual and estimated displacements) is minimized, in this way the expansion coefficients are related to the displacements on the boundaries. Virtual work procedures are then used to compute added masses. The particular case of a free surface (with gravity effects) is discussed, it is shown how the effect can be modelled by means of an added stiffness term. Some examples relative to vibrations in reservoirs are given and discussed. (orig.)

  16. Generalized Portable SHMEM Library for High Performance Computing

    Energy Technology Data Exchange (ETDEWEB)

    Parzyszek, Krzysztof [Iowa State Univ., Ames, IA (United States)

    2003-01-01

    This dissertation describes the efforts to design and implement the Generalized Portable SHMEM library, GPSHMEM, as well as supplementary tools. There are two major components of the GPSHMEM project: the GPSHMEM library itself and the Fortran 77 source-to-source translator. The rest of this thesis is divided into two parts. Part I introduces the shared memory model and the distributed shared memory model. It explains the motivation behind GPSHMEM and presents its functionality and performance results. Part II is entirely devoted to the Fortran 77 translator call fgpp. The need for such a tool is demonstrated, functionality goals are stated, and the design issues are presented along with the development of the solutions.

  17. Computation of Optimal Monotonicity Preserving General Linear Methods

    KAUST Repository

    Ketcheson, David I.

    2009-07-01

    Monotonicity preserving numerical methods for ordinary differential equations prevent the growth of propagated errors and preserve convex boundedness properties of the solution. We formulate the problem of finding optimal monotonicity preserving general linear methods for linear autonomous equations, and propose an efficient algorithm for its solution. This algorithm reliably finds optimal methods even among classes involving very high order accuracy and that use many steps and/or stages. The optimality of some recently proposed methods is verified, and many more efficient methods are found. We use similar algorithms to find optimal strong stability preserving linear multistep methods of both explicit and implicit type, including methods for hyperbolic PDEs that use downwind-biased operators.

  18. Investigation of the binding mechanism and inhibition of bovine liver catalase by quercetin: Multi-spectroscopic and computational study.

    Science.gov (United States)

    Rashtbari, Samaneh; Dehghan, Gholamreza; Yekta, Reza; Jouyban, Abolghasem

    2017-01-01

    Introduction: The study on the side effects of various drugs and compounds on enzymes is a main issue for monitoring the conformational and functional changes of them. Quercetin (3,5,7,3',4'-pentahydroxyflavone, QUE), a polyphenolic flavonoid, widely found in fruits, vegetables and it is used as an ingredient in foods and beverages. The interaction of bovine liver catalase (BLC) with QUE has been studied in this research by using different spectroscopic methods. Methods: In this work, the interaction of QUE with BLC was investigated using different spectroscopic methods including ultraviolet-visible (UV-vis) absorption, circular dichroism (CD) and fluorescence spectroscopy and molecular docking studies. Results: Fluorescence data at different temperatures, synchronous fluorescence and CD studies revealed conformational changes in the BLC structure in the presence of different concentration of QUE. Also, the fluorescence quenching data showed that QUE can form a non-fluorescent complex with BLC and quench its intrinsic emission by a static process. The binding constant (Ka) for the interaction was 104, and the number of binding site was obtained ~1. The ∆H, ∆S and ∆G changes were obtained, indicating that hydrophobic interactions play a main role in the complex formation. In vitro kinetic studies revealed that QUE can inhibit BLC activity through non-competitive manner. Molecular docking study results were in good agreement with experimental data, confirming only one binding site on BLC for QUE at a cavity among the wrapping domain, threating arm and β-barrel. Conclusion: Inhibition of BLC activity upon interaction with QUE demonstrated that in addition to their beneficial effects, they should not be overlooked for their side effects.

  19. Transfer matrix computation of generalized critical polynomials in percolation

    Science.gov (United States)

    Scullard, Christian R.; Lykke Jacobsen, Jesper

    2012-12-01

    Percolation thresholds have recently been studied by means of a graph polynomial PB(p), henceforth referred to as the critical polynomial, that may be defined on any periodic lattice. The polynomial depends on a finite subgraph B, called the basis, and the way in which the basis is tiled to form the lattice. The unique root of PB(p) in [0, 1] either gives the exact percolation threshold for the lattice, or provides an approximation that becomes more accurate with appropriately increasing size of B. Initially PB(p) was defined by a contraction-deletion identity, similar to that satisfied by the Tutte polynomial. Here, we give an alternative probabilistic definition of PB(p), which allows for much more efficient computations, by using the transfer matrix, than was previously possible with contraction-deletion. We present bond percolation polynomials for the (4, 82), kagome, and (3, 122) lattices for bases of up to respectively 96, 162 and 243 edges, much larger than the previous limit of 36 edges using contraction-deletion. We discuss in detail the role of the symmetries and the embedding of B. For the largest bases, we obtain the thresholds pc(4, 82) = 0.676 803 329…, pc(kagome) = 0.524 404 998…, pc(3, 122) = 0.740 420 798…, comparable to the best simulation results. We also show that the alternative definition of PB(p) can be applied to study site percolation problems. This article is part of ‘Lattice models and integrability’, a special issue of Journal of Physics A: Mathematical and Theoretical in honour of F Y Wu's 80th birthday.

  20. Transfer matrix computation of generalized critical polynomials in percolation

    International Nuclear Information System (INIS)

    Scullard, Christian R; Jacobsen, Jesper Lykke

    2012-01-01

    Percolation thresholds have recently been studied by means of a graph polynomial P B (p), henceforth referred to as the critical polynomial, that may be defined on any periodic lattice. The polynomial depends on a finite subgraph B, called the basis, and the way in which the basis is tiled to form the lattice. The unique root of P B (p) in [0, 1] either gives the exact percolation threshold for the lattice, or provides an approximation that becomes more accurate with appropriately increasing size of B. Initially P B (p) was defined by a contraction-deletion identity, similar to that satisfied by the Tutte polynomial. Here, we give an alternative probabilistic definition of P B (p), which allows for much more efficient computations, by using the transfer matrix, than was previously possible with contraction-deletion. We present bond percolation polynomials for the (4, 8 2 ), kagome, and (3, 12 2 ) lattices for bases of up to respectively 96, 162 and 243 edges, much larger than the previous limit of 36 edges using contraction-deletion. We discuss in detail the role of the symmetries and the embedding of B. For the largest bases, we obtain the thresholds p c (4, 8 2 ) = 0.676 803 329…, p c (kagome) = 0.524 404 998…, p c (3, 12 2 ) = 0.740 420 798…, comparable to the best simulation results. We also show that the alternative definition of P B (p) can be applied to study site percolation problems. This article is part of ‘Lattice models and integrability’, a special issue of Journal of Physics A: Mathematical and Theoretical in honour of F Y Wu's 80th birthday. (paper)

  1. Flexible Approaches to Computing Mediated Effects in Generalized Linear Models: Generalized Estimating Equations and Bootstrapping

    Science.gov (United States)

    Schluchter, Mark D.

    2008-01-01

    In behavioral research, interest is often in examining the degree to which the effect of an independent variable X on an outcome Y is mediated by an intermediary or mediator variable M. This article illustrates how generalized estimating equations (GEE) modeling can be used to estimate the indirect or mediated effect, defined as the amount by…

  2. Spectroscopic and Computational Investigations of Ligand Binding to IspH: Discovery of Non-diphosphate Inhibitors

    Energy Technology Data Exchange (ETDEWEB)

    O' Dowd, Bing [Department of Chemistry, University of Illinois, 600 South Mathews Avenue Urbana IL 61801 USA; Williams, Sarah [Department of Chemistry and Biochemistry, University of California at San Diego, La Jolla CA 92093 USA; Wang, Hongxin [Department of Chemistry, University of California, 1 Shields Avenue Davis CA 95616 USA; Lawrence Berkeley National Laboratory, 1 Cyclotron Road Berkeley CA 94720 USA; No, Joo Hwan [Center for Biophysics and Computational Biology, Urbana, IL (United States); Rao, Guodong [Department of Chemistry, University of Illinois, 600 South Mathews Avenue Urbana IL 61801 USA; Wang, Weixue [Center for Biophysics and Computational Biology, Urbana, IL (United States); McCammon, J. Andrew [Department of Chemistry and Biochemistry, University of California at San Diego, La Jolla CA 92093 USA; Howard Hughes Medical Institute, University of California at San Diego, La Jolla CA 92093 USA; National Biomedical Computation Resource, University of California at San Diego, La Jolla CA 92093 USA; Cramer, Stephen P. [Department of Chemistry, University of California, 1 Shields Avenue Davis CA 95616 USA; Lawrence Berkeley National Laboratory, 1 Cyclotron Road Berkeley CA 94720 USA; Oldfield, Eric [Department of Chemistry, University of Illinois, 600 South Mathews Avenue Urbana IL 61801 USA

    2017-04-07

    Isoprenoid biosynthesis is an important area for anti-infective drug development. One isoprenoid target described is (E)-1-hydroxy-2-methyl-but-2-enyl 4-diphosphate (HMBPP) reductase (IspH), which forms isopentenyl diphosphate and dimethylallyl diphosphate from HMBPP in a 2H + /2e - reduction. IspH contains a 4 Fe-4 S cluster, and in this work, we first investigated how small molecules bound to the cluster by using HYSCORE and NRVS spectroscopies. The results of these, as well as other structural and spectroscopic investigations, led to the conclusion that, in most cases, ligands bound to IspH 4 Fe-4 S clusters by η 1 coordination, forming tetrahedral geometries at the unique fourth Fe, ligand side chains preventing further ligand (e.g., H 2 O, O 2 ) binding. Based on these ideas, we used in silico methods to find drug-like inhibitors that might occupy the HMBPP substrate binding pocket and bind to Fe, leading to the discovery of a barbituric acid analogue with a K i value of ≈500 nm against Pseudomonas aeruginosa IspH.

  3. Chebyshev-like generalized Shapiro filters for high-accuracy flow computations

    Science.gov (United States)

    Falissard, F.

    2017-05-01

    This paper presents Chebyshev-like generalized Shapiro (CS) filters with improved spectral-like resolution compared to existing generalized Shapiro filters. These new filters combine the advantages of Shapiro filters, i.e. arbitrary accuracy order, no-dispersion, full damping of 2Δ-waves, and the advantages of Chebyshev filters, i.e. purely dissipative response function with equal ripples satisfying an arbitrary Chebyshev criterion in passband. Thanks to the formalism of generalized Shapiro filters, general formulas are derived for arbitrary accuracy orders and arbitrary Chebyshev criterion. A python script is provided in appendix to compute CS filter coefficients. Computations based on the Euler equations assess the benefit of CS filters compared to the standard Shapiro filters. Since CS filters differ from Shapiro filters only by their coefficients, they can easily and advantageously be implemented in computational solvers already making use of generalized Shapiro filters.

  4. Study of the Cys-His bridge electron transfer pathway in a copper-containing nitrite reductase by site-directed mutagenesis, spectroscopic, and computational methods.

    Science.gov (United States)

    Cristaldi, Julio C; Gómez, María C; González, Pablo J; Ferroni, Felix M; Dalosto, Sergio D; Rizzi, Alberto C; Rivas, María G; Brondino, Carlos D

    2018-03-01

    The Cys-His bridge as electron transfer conduit in the enzymatic catalysis of nitrite to nitric oxide by nitrite reductase from Sinorhizobium meliloti 2011 (SmNir) was evaluated by site-directed mutagenesis, steady state kinetic studies, UV-vis and EPR spectroscopic measurements as well as computational calculations. The kinetic, structural and spectroscopic properties of the His171Asp (H171D) and Cys172Asp (C172D) SmNir variants were compared with the wild type enzyme. Molecular properties of H171D and C172D indicate that these point mutations have not visible effects on the quaternary structure of SmNir. Both variants are catalytically incompetent using the physiological electron donor pseudoazurin, though C172D presents catalytic activity with the artificial electron donor methyl viologen (k cat =3.9(4) s -1 ) lower than that of wt SmNir (k cat =240(50) s -1 ). QM/MM calculations indicate that the lack of activity of H171D may be ascribed to the N δ1 H…OC hydrogen bond that partially shortcuts the T1-T2 bridging Cys-His covalent pathway. The role of the N δ1 H…OC hydrogen bond in the pH-dependent catalytic activity of wt SmNir is also analyzed by monitoring the T1 and T2 oxidation states at the end of the catalytic reaction of wt SmNir at pH6 and 10 by UV-vis and EPR spectroscopies. These data provide insight into how changes in Cys-His bridge interrupts the electron transfer between T1 and T2 and how the pH-dependent catalytic activity of the enzyme are related to pH-dependent structural modifications of the T1-T2 bridging chemical pathway. Copyright © 2017 Elsevier B.V. All rights reserved.

  5. Molecular interaction of 2,4-diacetylphloroglucinol (DAPG) with human serum albumin (HSA): The spectroscopic, calorimetric and computational investigation

    Science.gov (United States)

    Pragna Lakshmi, T.; Mondal, Moumita; Ramadas, Krishna; Natarajan, Sakthivel

    2017-08-01

    Drug molecule interaction with human serum albumin (HSA) affects the distribution and elimination of the drug. The compound, 2,4-diacetylphloroglucinol (DAPG) has been known for its antimicrobial, antiviral, antihelminthic and anticancer properties. However, its interaction with HSA is not yet reported. In this study, the interaction between HSA and DAPG was investigated through steady-state fluorescence, time-resolved fluorescence (TRF), circular dichroism (CD), Fourier transform infrared (FT-IR) spectroscopy, isothermal titration calorimetry (ITC), molecular docking and molecular dynamics simulation (MDS). Fluorescence spectroscopy results showed the strong quenching of intrinsic fluorescence of HSA due to interaction with DAPG, through dynamic quenching mechanism. The compound bound to HSA with reversible and moderate affinity which explained its easy diffusion from circulatory system to target tissue. The thermodynamic parameters from fluorescence spectroscopic data clearly revealed the contribution of hydrophobic forces but, the role of hydrogen bonds was not negligible according to the ITC studies. The interaction was exothermic and spontaneous in nature. Binding with DAPG reduced the helical content of protein suggesting the unfolding of HSA. Site marker fluorescence experiments revealed the change in binding constant of DAPG in the presence of site I (warfarin) but not site II marker (ibuprofen) which confirmed that the DAPG bound to site I. ITC experiments also supported this as site I marker could not bind to HSA-DAPG complex while site II marker was accommodated in the complex. In silico studies further showed the lowest binding affinity and more stability of DAPG in site I than in site II. Thus the data presented in this study confirms the binding of DAPG to the site I of HSA which may help in further understanding of pharmacokinetic properties of DAPG.

  6. Aromatic hydrazones derived from nicotinic acid hydrazide as fluorimetric pH sensing molecules: Structural analysis by computational and spectroscopic methods in solid phase and in solution

    Science.gov (United States)

    Benković, T.; Kenđel, A.; Parlov-Vuković, J.; Kontrec, D.; Chiş, V.; Miljanić, S.; Galić, N.

    2018-02-01

    Structural analyses of aroylhydrazones were performed by computational and spectroscopic methods (solid state NMR, 1 and 2D NMR spectroscopy, FT-IR (ATR) spectroscopy, Raman spectroscopy, UV-Vis spectrometry and spectrofluorimetry) in solid state and in solution. The studied compounds were N‧-(2,3-dihydroxyphenylmethylidene)-3-pyridinecarbohydrazide (1), N‧-(2,5-dihydroxyphenylmethylidene)-3-pyridinecarbohydrazide (2), N‧-(3-chloro-2-hydroxy-phenylmethylidene)-3-pyridinecarbohydrazide (3), and N‧-(2-hydroxy-4-methoxyphenyl-methylidene)-3-pyridinecarbohydrazide (4). Both in solid state and in solution, all compounds were in ketoamine form (form I, sbnd COsbnd NHsbnd Ndbnd Csbnd), stabilized by intramolecular H-bond between hydroxyl proton and nitrogen atom of the Cdbnd N group. In solid state, the Cdbnd O group of 1-4 were involved in additional intermolecular H-bond between closely packed molecules. Among hydrazones studied, the chloro- and methoxy-derivatives have shown pH dependent and reversible fluorescence emission connected to deprotonation/protonation of salicylidene part of the molecules. All findings acquired by experimental methods (NMR, IR, Raman, and UV-Vis spectra) were in excellent agreement with those obtained by computational methods.

  7. Aromatic hydrazones derived from nicotinic acid hydrazide as fluorimetric pH sensing molecules: Structural analysis by computational and spectroscopic methods in solid phase and in solution.

    Science.gov (United States)

    Benković, T; Kenđel, A; Parlov-Vuković, J; Kontrec, D; Chiş, V; Miljanić, S; Galić, N

    2018-02-05

    Structural analyses of aroylhydrazones were performed by computational and spectroscopic methods (solid state NMR, 1 and 2D NMR spectroscopy, FT-IR (ATR) spectroscopy, Raman spectroscopy, UV-Vis spectrometry and spectrofluorimetry) in solid state and in solution. The studied compounds were N'-(2,3-dihydroxyphenylmethylidene)-3-pyridinecarbohydrazide (1), N'-(2,5-dihydroxyphenylmethylidene)-3-pyridinecarbohydrazide (2), N'-(3-chloro-2-hydroxy-phenylmethylidene)-3-pyridinecarbohydrazide (3), and N'-(2-hydroxy-4-methoxyphenyl-methylidene)-3-pyridinecarbohydrazide (4). Both in solid state and in solution, all compounds were in ketoamine form (form I, CONHNC), stabilized by intramolecular H-bond between hydroxyl proton and nitrogen atom of the CN group. In solid state, the CO group of 1-4 were involved in additional intermolecular H-bond between closely packed molecules. Among hydrazones studied, the chloro- and methoxy-derivatives have shown pH dependent and reversible fluorescence emission connected to deprotonation/protonation of salicylidene part of the molecules. All findings acquired by experimental methods (NMR, IR, Raman, and UV-Vis spectra) were in excellent agreement with those obtained by computational methods. Copyright © 2017 Elsevier B.V. All rights reserved.

  8. A Computer-Based Laboratory Project for the Study of Stimulus Generalization and Peak Shift

    Science.gov (United States)

    Derenne, Adam; Loshek, Eevett

    2009-01-01

    This paper describes materials designed for classroom projects on stimulus generalization and peak shift. A computer program (originally written in QuickBASIC) is used for data collection and a Microsoft Excel file with macros organizes the raw data on a spreadsheet and creates generalization gradients. The program is designed for use with human…

  9. Cluster-state quantum computing enhanced by high-fidelity generalized measurements.

    Science.gov (United States)

    Biggerstaff, D N; Kaltenbaek, R; Hamel, D R; Weihs, G; Rudolph, T; Resch, K J

    2009-12-11

    We introduce and implement a technique to extend the quantum computational power of cluster states by replacing some projective measurements with generalized quantum measurements (POVMs). As an experimental demonstration we fully realize an arbitrary three-qubit cluster computation by implementing a tunable linear-optical POVM, as well as fast active feedforward, on a two-qubit photonic cluster state. Over 206 different computations, the average output fidelity is 0.9832+/-0.0002; furthermore the error contribution from our POVM device and feedforward is only of O(10(-3)), less than some recent thresholds for fault-tolerant cluster computing.

  10. Computational Magnetohydrodynamics of General Materials in Generalized Coordinates and Applications to Laser-Target Interactions

    Science.gov (United States)

    MacGillivray, Jeff T.; Peterkin, Robert E., Jr.

    2003-10-01

    We have developed a multiblock arbitrary coordinate Hydromagnetics (MACH) code for computing the time-evolution of materials of arbitrary phase (solid, liquid, gas, and plasma) in response to forces that arise from material and magnetic pressures. MACH is a single-fluid, time-dependent, arbitrary Lagrangian-Eulerian (ALE) magnetohydrodynamic (MHD) simulation environment. The 2 1/2 -dimensional MACH2 and the parallel 3-D MACH3 are widely used in the MHD community to perform accurate simulation of the time evolution of electrically conducting materials in a wide variety of laboratory situations. In this presentation, we discuss simulations of the interaction of an intense laser beam with a solid target in an ambient gas. Of particular interest to us is a laser-supported detonation wave (blast wave) that originates near the surface of the target when the laser intensity is sufficiently large to vaporize target material within the focal spot of the beam. Because the MACH3 simulations are fully three-dimensional, we are able to simulate non-normal laser incidence. A magnetic field is also produced from plasma energy near the edge of the focal spot.

  11. Modulation of Donor-Acceptor Distance in a Series of Carbazole Push-Pull Dyes; A Spectroscopic and Computational Study

    Directory of Open Access Journals (Sweden)

    Joshua J. Sutton

    2018-02-01

    Full Text Available A series of eight carbazole-cyanoacrylate based donor-acceptor dyes were studied. Within the series the influence of modifying the thiophene bridge, linking donor and acceptor and a change in the nature of the acceptor, from acid to ester, was explored. In this joint experimental and computational study we have used electronic absorbance and emission spectroscopies, Raman spectroscopy and computational modeling (density functional theory. From these studies it was found that extending the bridge length allowed the lowest energy transition to be systematically red shifted by 0.12 eV, allowing for limited tuning of the absorption of dyes using this structural motif. Using the aforementioned techniques we demonstrate that this transition is charge transfer in nature. Furthermore, the extent of charge transfer between donor and acceptor decreases with increasing bridge length and the bridge plays a smaller role in electronically mixing with the acceptor as it is extended.

  12. Comparison of progressive addition lenses for general purpose and for computer vision: an office field study.

    Science.gov (United States)

    Jaschinski, Wolfgang; König, Mirjam; Mekontso, Tiofil M; Ohlendorf, Arne; Welscher, Monique

    2015-05-01

    Two types of progressive addition lenses (PALs) were compared in an office field study: 1. General purpose PALs with continuous clear vision between infinity and near reading distances and 2. Computer vision PALs with a wider zone of clear vision at the monitor and in near vision but no clear distance vision. Twenty-three presbyopic participants wore each type of lens for two weeks in a double-masked four-week quasi-experimental procedure that included an adaptation phase (Weeks 1 and 2) and a test phase (Weeks 3 and 4). Questionnaires on visual and musculoskeletal conditions as well as preferences regarding the type of lenses were administered. After eight more weeks of free use of the spectacles, the preferences were assessed again. The ergonomic conditions were analysed from photographs. Head inclination when looking at the monitor was significantly lower by 2.3 degrees with the computer vision PALs than with the general purpose PALs. Vision at the monitor was judged significantly better with computer PALs, while distance vision was judged better with general purpose PALs; however, the reported advantage of computer vision PALs differed in extent between participants. Accordingly, 61 per cent of the participants preferred the computer vision PALs, when asked without information about lens design. After full information about lens characteristics and additional eight weeks of free spectacle use, 44 per cent preferred the computer vision PALs. On average, computer vision PALs were rated significantly better with respect to vision at the monitor during the experimental part of the study. In the final forced-choice ratings, approximately half of the participants preferred either the computer vision PAL or the general purpose PAL. Individual factors seem to play a role in this preference and in the rated advantage of computer vision PALs. © 2015 The Authors. Clinical and Experimental Optometry © 2015 Optometry Australia.

  13. Hanford general employee training: Computer-based training instructor's manual

    Energy Technology Data Exchange (ETDEWEB)

    1990-10-01

    The Computer-Based Training portion of the Hanford General Employee Training course is designed to be used in a classroom setting with a live instructor. Future references to this course'' refer only to the computer-based portion of the whole. This course covers the basic Safety, Security, and Quality issues that pertain to all employees of Westinghouse Hanford Company. The topics that are covered were taken from the recommendations and requirements for General Employee Training as set forth by the Institute of Nuclear Power Operations (INPO) in INPO 87-004, Guidelines for General Employee Training, applicable US Department of Energy orders, and Westinghouse Hanford Company procedures and policy. Besides presenting fundamental concepts, this course also contains information on resources that are available to assist students. It does this using Interactive Videodisk technology, which combines computer-generated text and graphics with audio and video provided by a videodisk player.

  14. Design Galleries: A general approach to setting parameters for computer graphics and animation

    OpenAIRE

    Gibson, Sarah; Beardsley, Paul; Ruml, Wheeler; Kang, Thomas; Mirtich, Brian; Seims, Joshua; Freeman, William; Hodgins, Jessica; Pfister, Hanspeter; Marks, Joe; Andalman, Brad; Shieber, Stuart

    1997-01-01

    Image rendering maps scene parameters to output pixel values; animation maps motion-control parameters to trajectory values. Because these mapping functions are usually multidimensional, nonlinear, and discontinuous, finding input parameters that yield desirable output values is often a painful process of manual tweaking. Interactive evolution and inverse design are two general methodologies for computer-assisted parameter setting in which the computer plays a prominent role. In this paper we...

  15. Exploring gender differences on general and specific computer self-efficacy in mobile learning adoption

    OpenAIRE

    Bao, Yukun; Xiong, Tao; Hu, Zhongyi; Kibelloh, Mboni

    2014-01-01

    Reasons for contradictory findings regarding the gender moderate effect on computer self-efficacy in the adoption of e-learning/mobile learning are limited. Recognizing the multilevel nature of the computer self-efficacy (CSE), this study attempts to explore gender differences in the adoption of mobile learning, by extending the Technology Acceptance Model (TAM) with general and specific CSE. Data collected from 137 university students were tested against the research model using the structur...

  16. The hydrogen bond strength of the phenol-phenolate anionic complex: a computational and photoelectron spectroscopic study.

    Science.gov (United States)

    Buytendyk, Allyson M; Graham, Jacob D; Collins, Kim D; Bowen, Kit H; Wu, Chia-Hua; Wu, Judy I

    2015-10-14

    The phenol-phenolate anionic complex was studied in vacuo by negative ion photoelectron spectroscopy using 193 nm photons and by density functional theory (DFT) computations at the ωB97XD/6-311+G(2d,p) level. We characterize the phenol-phenolate anionic complex as a proton-coupled phenolate pair, i.e., as a low-barrier hydrogen bond system. Since the phenol-phenolate anionic complex was studied in the gas phase, its measured hydrogen bond strength is its maximal ionic hydrogen bond strength. The D(PhO(-)···HOPh) interaction energy (26-30 kcal mol(-1)), i.e., the hydrogen bond strength in the PhO(-)···HOPh complex, is quite substantial. Block-localized wavefunction (BLW) computations reveal that hydrogen bonded phenol rings exhibit increased ring π-electron delocalization energies compared to the free phenol monomer. This additional stabilization may explain the stronger than expected proton donating ability of phenol.

  17. STICK: Spike Time Interval Computational Kernel, a Framework for General Purpose Computation Using Neurons, Precise Timing, Delays, and Synchrony.

    Science.gov (United States)

    Lagorce, Xavier; Benosman, Ryad

    2015-11-01

    There has been significant research over the past two decades in developing new platforms for spiking neural computation. Current neural computers are primarily developed to mimic biology. They use neural networks, which can be trained to perform specific tasks to mainly solve pattern recognition problems. These machines can do more than simulate biology; they allow us to rethink our current paradigm of computation. The ultimate goal is to develop brain-inspired general purpose computation architectures that can breach the current bottleneck introduced by the von Neumann architecture. This work proposes a new framework for such a machine. We show that the use of neuron-like units with precise timing representation, synaptic diversity, and temporal delays allows us to set a complete, scalable compact computation framework. The framework provides both linear and nonlinear operations, allowing us to represent and solve any function. We show usability in solving real use cases from simple differential equations to sets of nonlinear differential equations leading to chaotic attractors.

  18. Spectroscopic (FT-IR, FT-Raman, UV and NMR) investigation on 1-phenyl-2-nitropropene by quantum computational calculations.

    Science.gov (United States)

    Xavier, S; Periandy, S

    2015-01-01

    In this paper, the spectral analysis of 1-phenyl-2-nitropropene is carried out using the FTIR, FT Raman, FT NMR and UV-Vis spectra of the compound with the help of quantum mechanical computations using ab-initio and density functional theories. The FT-IR (4000-400 cm(-1)) and FT-Raman (4000-100 cm(-1)) spectra were recorded in solid phase, the (1)H and (13)C NMR spectra were recorded in CDCl3 solution phase and the UV-Vis (200-800 nm) spectrum was recorded in ethanol solution phase. The different conformers of the compound and their minimum energies are studied using B3LYP functional with 6-311+G(d,p) basis set and two stable conformers with lowest energy were identified and the same was used for further computations. The computed wavenumbers from different methods are scaled so as to agree with the experimental values and the scaling factors are reported. All the modes of vibrations are assigned and the structure the molecule is analyzed in terms of parameters like bond length, bond angle and dihedral angle predicted by both B3LYP and B3PW91 methods with 6-311+G(d,p) and 6-311++G(d,p) basis sets. The values of dipole moment (μ), polarizability (α) and hyperpolarizability (β) of the molecule are reported, using which the non-linear property of the molecule is discussed. The HOMO-LUMO mappings are reported which reveals the different charge transfer possibilities within the molecule. The isotropic chemical shifts predicted for (1)H and (13)C atoms using gauge invariant atomic orbital (GIAO) theory show good agreement with experimental shifts. NBO analysis is carried out to picture the charge transfer between the localized bonds and lone pairs. The local reactivity of the molecule has been studied using the Fukui function. The thermodynamic properties (heat capacity, entropy and enthalpy) at different temperatures are also calculated. Copyright © 2015 Elsevier B.V. All rights reserved.

  19. Computer-based, Jeopardy™-like game in general chemistry for engineering majors

    Science.gov (United States)

    Ling, S. S.; Saffre, F.; Kadadha, M.; Gater, D. L.; Isakovic, A. F.

    2013-03-01

    We report on the design of Jeopardy™-like computer game for enhancement of learning of general chemistry for engineering majors. While we examine several parameters of student achievement and attitude, our primary concern is addressing the motivation of students, which tends to be low in a traditionally run chemistry lectures. The effect of the game-playing is tested by comparing paper-based game quiz, which constitutes a control group, and computer-based game quiz, constituting a treatment group. Computer-based game quizzes are Java™-based applications that students run once a week in the second part of the last lecture of the week. Overall effectiveness of the semester-long program is measured through pretest-postest conceptual testing of general chemistry. The objective of this research is to determine to what extent this ``gamification'' of the course delivery and course evaluation processes may be beneficial to the undergraduates' learning of science in general, and chemistry in particular. We present data addressing gender-specific difference in performance, as well as background (pre-college) level of general science and chemistry preparation. We outline the plan how to extend such approach to general physics courses and to modern science driven electives, and we offer live, in-lectures examples of our computer gaming experience. We acknowledge support from Khalifa University, Abu Dhabi

  20. Electrochemical, computational and spectroscopic investigation on local environment of plutonium in ionic liquid and aqueous medium. A comparative study

    Energy Technology Data Exchange (ETDEWEB)

    Sengupta, Arijit; Murali, Mallekav S.; Mohapatra, Prasanta Kumar [Bhabha Atomic Research Centre Trombay, Mumbai (India). Radiochemistry Div.; Ali, Sk. Musharaf; Shenoy, Kalsanka Trivikram [Bhabha Atomic Research Centre Trombay, Mumbai (India). Chemical Engineering Div.

    2016-07-01

    With an aim to understand the nature of species, cyclic voltammetry (CV) of Pu(IV) in dilute HBr and in a room temperature ionic liquid (RTIL), 1-octyl-3-methylimidazolium bromide (C{sub 8}mimBr) was carried out. Shifts of cathodic and anodic peak potentials of Pu(IV) cyclic voltammograms were observed towards negative potentials in the extended electrochemical window for ionic liquid medium compared to 2 M HBr. The diffusion coefficient of the most likely species of Pu(IV) in aqueous medium was found to be greater than that of the corresponding species in ionic liquid while the activation energy showed reverse trend. The Pu(IV)/Pu(III) redox reaction was found to be exothermic in aqueous medium while it was endothermic in C{sub 8}mimBr. The redox reaction was found to be quasi reversible for both the media while the extent of irreversibility was more in ionic liquid. UV-Vis spectroscopy of Pu in these media showed significant differences in the peak positions and their relative intensities, indicating the possible differences in the interactions of Pu(IV) with the solvent molecules resulting in speciation differences. A new prominent peak was observed in RTIL which could be for a new species of Pu(IV). Computational studies were also carried out to understand the solvation of Pu and the possibility of thermodynamic conversion from Pu(IV) to Pu(III).

  1. Proposal of computation chart for general use for diffusion prediction of discharged warm water

    International Nuclear Information System (INIS)

    Wada, Akira; Kadoyu, Masatake

    1976-01-01

    The authors have developed the unique simulation analysis method using the numerical models for the prediction of discharged warm water diffusion. At the present stage, the method is adopted for the precise analysis computation in order to make the prediction of the diffusion of discharged warm water at each survey point, but instead of this method, it is strongly requested that some simple and easy prediction methods should be established. For the purpose of meeting this demand, in this report, the computation chart for general use is given to predict simply the diffusion range of discharged warm water, after classifying the semi-infinite sea region into several flow patterns according to the sea conditions and conducting the systematic simulation analysis with the numerical model of each pattern, respectively. (1) Establishment of the computation conditions: The special sea region was picked up as the area to be investigated, which is semi-infinite facing the outer sea and along the rectilineal coast line from many sea regions surrounding Japan, and from the viewpoint of the flow and the diffusion characteristics, the sea region was classified into three patterns. 51 cases in total various parameters were obtained, and finally the simulation analysis was performed. (2) Drawing up the general use chart: 28 sheets of the computation chart for general use were drawn, which are available for computing the approximate temperature rise caused by the discharged warm water diffusion. The example of Anegasaki Thermal Power Station is given. (Kako, I.)

  2. Computer-assisted semen analysis parameters as predictors for fertility of men from the general population

    DEFF Research Database (Denmark)

    Larsen, L; Scheike, Thomas Harder; Jensen, Tina Kold

    2000-01-01

    The predictive value of sperm motility parameters obtained by computer-assisted semen analysis (CASA) was evaluated for the fertility of men from general population. In a prospective study with couples stopping use of contraception in order to try to conceive, CASA was performed on semen samples...

  3. Implementation of generalized measurements with minimal disturbance on a quantum computer

    International Nuclear Information System (INIS)

    Decker, T.; Grassl, M.

    2006-01-01

    We consider the problem of efficiently implementing a generalized measurement on a quantum computer. Using methods from representation theory, we exploit symmetries of the states we want to identify respectively symmetries of the measurement operators. In order to allow the information to be extracted sequentially, the disturbance of the quantum state due to the measurement should be minimal. (Abstract Copyright [2006], Wiley Periodicals, Inc.)

  4. Regional disaster impact analysis: comparing Input-Output and Computable General Equilibrium models

    NARCIS (Netherlands)

    Koks, E.E.; Carrera, L.; Jonkeren, O.; Aerts, J.C.J.H.; Husby, T.G.; Thissen, M.; Standardi, G.; Mysiak, J.

    2016-01-01

    A variety of models have been applied to assess the economic losses of disasters, of which the most common ones are input-output (IO) and computable general equilibrium (CGE) models. In addition, an increasing number of scholars have developed hybrid approaches: one that combines both or either of

  5. Performing an Environmental Tax Reform in a regional Economy. A Computable General Equilibrium

    NARCIS (Netherlands)

    Andre, F.J.; Cardenete, M.A.; Velazquez, E.

    2003-01-01

    We use a Computable General Equilibrium model to simulate the effects of an Environmental Tax Reform in a regional economy (Andalusia, Spain).The reform involves imposing a tax on CO2 or SO2 emissions and reducing either the Income Tax or the payroll tax of employers to Social Security, and

  6. Macroeconomic effects of CO2 emission limits : A computable general equilibrium analysis for China

    NARCIS (Netherlands)

    Zhang, ZX

    The study analyzes the macroeconomic effects of limiting China's CO2 emissions by using a time-recursive dynamic computable general equilibrium (CGE) model of the Chinese economy. The baseline scenario for the Chinese economy over the period to 2010 is first developed under a set of assumptions

  7. Report on the operation and utilization of general purpose use computer system 2001

    Energy Technology Data Exchange (ETDEWEB)

    Watanabe, Kunihiko; Watanabe, Reiko; Tsugawa, Kazuko; Tsuda, Kenzo; Yamamoto, Takashi; Nakamura, Osamu; Kamimura, Tetsuo [National Inst. for Fusion Science, Toki, Gifu (Japan)

    2001-09-01

    The General Purpose Use Computer System of National Institute for Fusion Science was replaced in January, 2001. The System is almost fully used after the first three months operation. Reported here is the process of the introduction of the new system and the state of the operation and utilization of the System between January and March, 2001, especially the detailed utilization of March. (author)

  8. Suspected atlantoaxial rotatory fixation-subluxation: the value of multidetector computed tomography scanning under general anesthesia

    NARCIS (Netherlands)

    Been, Henk D.; Kerkhoffs, Gino M. M. J.; Maas, Mario

    2007-01-01

    STUDY DESIGN: Clinical case reports and radiologic study. OBJECTIVES: To emphasize the value of computed tomography (CT) scan under general anesthesia in order to prevent misdiagnosing atlantoaxial rotatory fixation-subluxation in children with acute torticollis. SUMMARY OF BACKGROUND DATA: A

  9. A Computer Algebra Approach to Solving Chemical Equilibria in General Chemistry

    Science.gov (United States)

    Kalainoff, Melinda; Lachance, Russ; Riegner, Dawn; Biaglow, Andrew

    2012-01-01

    In this article, we report on a semester-long study of the incorporation into our general chemistry course, of advanced algebraic and computer algebra techniques for solving chemical equilibrium problems. The method presented here is an alternative to the commonly used concentration table method for describing chemical equilibria in general…

  10. Insilico molecular modeling, docking and spectroscopic [FT-IR/FT-Raman/UV/NMR] analysis of Chlorfenson using computational calculations.

    Science.gov (United States)

    Ramalingam, S; Periandy, S; Sugunakala, S; Prabhu, T; Bououdina, M

    2013-11-01

    In the present work, the recorded FT-IR/FT-Raman spectra of the Chlorfenson (4-Chorophenyl-4-chlorobenzenesulfonate) are analysed. The observed vibrational frequencies are assigned and the computational calculations are carried out by DFT (LSDA, B3LYP and B3PW91) methods with 6-31++G(d,p) and 6-311++G(d,p) basis sets and the corresponding results are investigated with the UV/NMR data. The fluctuation of structure of Chlorobenzenesulfonate due to the substitution of C6H4Cl is investigated. The vibrational sequence pattern of the molecule related to the substitutions is intensely analysed. Moreover, (13)C NMR and (1)H NMR chemical shifts are calculated by using the gage independent atomic orbital (GIAO) technique with HF/B3LYP/B3PW91 methods on same basis set. A study on the electronic properties; absorption wavelengths, excitation energy, dipole moment and frontier molecular orbital energies, are performed by HF and DFT methods. The calculated energy of Kubo gap (HOMO and LUMO) ensures that the charge transfer occurs within the molecule. Besides frontier molecular orbitals (FMOs), molecular electrostatic potential (MEP) is executed. NLO properties and Mulliken charges of the Chlorfenson is also calculated and interpreted. Biological properties like the target receptor identification, and Identification of interacting residues, of this compound is identified and analysed by using SWISSMODEL, Castp, Hex and Pdb Sum. By using these properties, the mechanism of action of this compound on ATP Synthase of Tetranychus urticae is found and it is very much useful to develop efficient pesticides having less toxic to the environment. Crown Copyright © 2013. Published by Elsevier B.V. All rights reserved.

  11. Spectroscopic data

    CERN Document Server

    Melzer, J

    1976-01-01

    During the preparation of this compilation, many people contributed; the compilers wish to thank all of them. In particular they appreciate the efforts of V. Gilbertson, the manuscript typist, and those of K. C. Bregand, J. A. Kiley, and W. H. McPherson, who gave editorial assistance. They would like to thank Dr. J. R. Schwartz for his cooperation and encouragement. In addition, they extend their grati­ tude to Dr. L. Wilson of the Air Force Weapons Laboratory, who gave the initial impetus to this project. v Contents I. I ntroduction . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1 . . . . . . . . . . . . . . . . 11. Organization ofthe Spectroscopic Table. . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 2 Methods of Production and Experimental Technique . . . . . . . . . . . . . . . . . . . . . . . . . . . . 2 Band Systems . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 2...

  12. Gender, general theory of crime and computer crime: an empirical test.

    Science.gov (United States)

    Moon, Byongook; McCluskey, John D; McCluskey, Cynthia P; Lee, Sangwon

    2013-04-01

    Regarding the gender gap in computer crime, studies consistently indicate that boys are more likely than girls to engage in various types of computer crime; however, few studies have examined the extent to which traditional criminology theories account for gender differences in computer crime and the applicability of these theories in explaining computer crime across gender. Using a panel of 2,751 Korean youths, the current study tests the applicability of the general theory of crime in explaining the gender gap in computer crime and assesses the theory's utility in explaining computer crime across gender. Analyses show that self-control theory performs well in predicting illegal use of others' resident registration number (RRN) online for both boys and girls, as predicted by the theory. However, low self-control, a dominant criminogenic factor in the theory, fails to mediate the relationship between gender and computer crime and is inadequate in explaining illegal downloading of software in both boy and girl models. Theoretical implication of the findings and the directions for future research are discussed.

  13. The Panchromatic High-Resolution Spectroscopic Survey of Local Group Star Clusters. I. General data reduction procedures for the VLT/X-shooter UVB and VIS arm

    NARCIS (Netherlands)

    Schönebeck, Frederik; Puzia, Thomas H.; Pasquali, Anna; Grebel, Eva K.; Kissler-Patig, Markus; Kuntschner, Harald; Lyubenova, Mariya; Perina, Sibilla

    2014-01-01

    Aims: Our dataset contains spectroscopic observations of 29 globular clusters in the Magellanic Clouds and the Milky Way performed with VLT/X-shooter over eight full nights. To derive robust results instrument and pipeline systematics have to be well understood and properly modeled. We aim at a

  14. The Panchromatic High-Resolution Spectroscopic Survey of Local Group Star Clusters. I. General data reduction procedures for the VLT/X-shooter UVB and VIS arm

    Science.gov (United States)

    Schönebeck, Frederik; Puzia, Thomas H.; Pasquali, Anna; Grebel, Eva K.; Kissler-Patig, Markus; Kuntschner, Harald; Lyubenova, Mariya; Perina, Sibilla

    2014-12-01

    Aims: Our dataset contains spectroscopic observations of 29 globular clusters in the Magellanic Clouds and the Milky Way performed with VLT/X-shooter over eight full nights. To derive robust results instrument and pipeline systematics have to be well understood and properly modeled. We aim at a consistent data reduction procedure with an accurate understanding of the measurement accuracy limitations. Here we present detailed data reduction procedures for the VLT/X-shooter UVB and VIS arm. These are not restricted to our particular dataset, but are generally applicable to different kinds of X-shooter data without major limitation on the astronomical object of interest. Methods: ESO's X-shooter pipeline (v1.5.0) performs well and reliably for the wavelength calibration and the associated rectification procedure, yet we find several weaknesses in the reduction cascade that are addressed with additional calibration steps, such as bad pixel interpolation, flat fielding, and slit illumination corrections. Furthermore, the instrumental PSF is analytically modeled and used to reconstruct flux losses at slit transit. This also forms the basis for an optimal extraction of point sources out of the two-dimensional pipeline product. Regular observations of spectrophotometric standard stars obtained from the X-shooter archive allow us to detect instrumental variability, which needs to be understood if a reliable absolute flux calibration is desired. Results: A cascade of additional custom calibration steps is presented that allows for an absolute flux calibration uncertainty of ≲10% under virtually every observational setup, provided that the signal-to-noise ratio is sufficiently high. The optimal extraction increases the signal-to-noise ratio typically by a factor of 1.5, while simultaneously correcting for resulting flux losses. The wavelength calibration is found to be accurate to an uncertainty level of Δλ ≃ 0.02 Å. Conclusions: We find that most of the X

  15. Periodicity computation of generalized mathematical biology problems involving delay differential equations.

    Science.gov (United States)

    Jasim Mohammed, M; Ibrahim, Rabha W; Ahmad, M Z

    2017-03-01

    In this paper, we consider a low initial population model. Our aim is to study the periodicity computation of this model by using neutral differential equations, which are recognized in various studies including biology. We generalize the neutral Rayleigh equation for the third-order by exploiting the model of fractional calculus, in particular the Riemann-Liouville differential operator. We establish the existence and uniqueness of a periodic computational outcome. The technique depends on the continuation theorem of the coincidence degree theory. Besides, an example is presented to demonstrate the finding.

  16. Permitted decompilation of a computer program in order to protect the general interest

    Directory of Open Access Journals (Sweden)

    Radovanović Sanja M.

    2015-01-01

    Full Text Available Computer program is an intellectual creation protected by copyright. However, unlike other items with equivalent legal protection, a computer program has a strong technical functionality, which is, in nowadays' society, an indispensable factor in everyday business activities, exchange of information, entertainment or achieving other similar purposes. Precisely because of this feature, computer program can rarely be seen in isolation from the hardware and software environment. In other words, the functionality of a computer program reaches its full scope only in interaction with other computer program or device. Bearing in mind the fact that this intellectual creation is in the focus of technological, and thus social, development, legislators are trying to provide a legal framework in which these interactions take place unhindered. In fact, considering that each aspect of the use of a computer program presents the exclusive right of the author, relying on his or her consent to undertake certain perpetration which would provide the necessary connectivity of the various components, could put in risk further technological development. Therefore, the lawmakers provide that, in certain cases and under certain conditions, the author's exclusive right could be restricted or excluded. This paper aims to analyze a normative contribution in achieving, technical and technological needed, and therefore, in terms of general interest justified, interactions.

  17. THE STUDY OF COMPUTER GRAPHICS IN THE SYSTEM OF GENERAL EDUCATION

    Directory of Open Access Journals (Sweden)

    Х А Гербеков

    2017-12-01

    Full Text Available In this article the theoretical and the methodical basics of teaching computer graphics in the system of the general education are covered. First of all, it concerns lessons of informatics, but the computer graphics has serious opportunities for its using in the course of training other disciplines, in particular at geometry lessons. Use of vector graphics in geometry promotes activation of cognitive activity of pupils. Use of raster graphics also can make an essential contribution to development of a technique of geometry training. Raster graphics is fundamentals of computer graphics. When studying technology of raster editors it is impossible to ignore its value for understanding of other types of computer graphics, in particular fractal graphics. Studying raster technologies, it is also necessary to pay attention to transformation of formats of files as in the future the number of formats will only increase.Use of computer graphics allow children, even without art abilities, to feel as a certain creator, to create artistic images and gives big opportunities for self-realization. And the most important thing is the use of graphic opportunities of the computer allows to increase the interest of pupils in the lessons and to stir up their cognitive activity.

  18. Spectroscopic study

    International Nuclear Information System (INIS)

    Flores, M.; Rodriguez, R.; Arroyo, R.

    1999-01-01

    This work is focused about the spectroscopic properties of a polymer material which consists of Polyacrylic acid (Paa) doped at different concentrations of Europium ions (Eu 3+ ). They show that to stay chemically joined with the polymer by a study of Nuclear Magnetic Resonance (NMR) of 1 H, 13 C and Fourier Transform Infrared Spectroscopy (Ft-IR) they present changes in the intensity of signals, just as too when this material is irradiated at λ = 394 nm. In according with the results obtained experimentally in this type of materials it can say that is possible to unify chemically the polymer with this type of cations, as well as, varying the concentration of them, since that these are distributed homogeneously inside the matrix maintaining its optical properties. These materials can be obtained more quickly and easy in solid or liquid phase and they have the best conditions for to make a quantitative analysis. (Author)

  19. SIMULASI PENGELUARAN PEMERINTAH DAN DAMPAKNYA TERHADAP KINERJAEKONOMI MAKRO: SUATU MODEL COMPUTABLE GENERAL EQUILIBRIUM

    Directory of Open Access Journals (Sweden)

    Indra Maipita

    2012-06-01

    Full Text Available This study analyzes the impact of increased government spending on macroeconomic performance, using AGEFIS; a Computable General Equilibrium Model. Simulations carried out with the three scenarios in the sector Construction, Electricity, and Land Transportation. The simulation results shows that, in general, an increase in government spending have a positive impact on macroeconomic performance and increase household income. increase in government spending in the Construction sector provides better impact on increasing household income compared with other sectors, while in the electricity sector have no effect

  20. An integrated computable general equilibrium model including multiple types and uses of water

    OpenAIRE

    Luckmann, Jonas Jens

    2015-01-01

    Water is a scarce resource in many regions of the world and competition for water is an increasing problem. To countervail this trend policies are needed regulating supply and demand for water. As water is used in many economic activities, water related management decisions usually have complex implications. Economic simulation models have been proven useful to ex-ante assess the consequences of policy changes. Specifically, Computable General Equilibrium (CGE) models are very suitable to ana...

  1. Discharge Fee Policy Analysis: A Computable General Equilibrium (CGE) Model of Water Resources and Water Environments

    OpenAIRE

    Guohua Fang; Ting Wang; Xinyi Si; Xin Wen; Yu Liu

    2016-01-01

    To alleviate increasingly serious water pollution and shortages in developing countries, various kinds of policies have been implemented by local governments. It is vital to quantify and evaluate the performance and potential economic impacts of these policies. This study develops a Computable General Equilibrium (CGE) model to simulate the regional economic and environmental effects of discharge fees. Firstly, water resources and water environment factors are separated from the input and out...

  2. Uniform physical theory of diffraction equivalent edge currents for implementation in general computer codes

    DEFF Research Database (Denmark)

    Johansen, Peter Meincke

    1996-01-01

    New uniform closed-form expressions for physical theory of diffraction equivalent edge currents are derived for truncated incremental wedge strips. In contrast to previously reported expressions, the new expressions are well-behaved for all directions of incidence and observation and take a finite...... value for zero strip length. Consequently, the new equivalent edge currents are, to the knowledge of the author, the first that are well-suited for implementation in general computer codes...

  3. Why Enforcing its UNCAC Commitments Would be Good for Russia: A Computable General Equilibrium Model

    Directory of Open Access Journals (Sweden)

    Michael P. BARRY

    2010-05-01

    Full Text Available Russia has ratified the UN Convention Against Corruption but has not successfully enforced it. This paper uses updated GTAP data to reconstruct a computable general equilibrium (CGE model to quantify the macroeconomic effects of corruption in Russia. Corruption is found to cost the Russian economy billions of dollars a year. A conclusion of the paper is that implementing and enforcing the UNCAC would be of significant economic benefit to Russia and its people.

  4. Payroll Taxes and the Labor Market: A Computable General Equilibrium Analysis

    OpenAIRE

    Gustavo Hernández

    2012-01-01

    This study uses a computable general equilibrium model to analyze the effects of eliminating Colombia’s parafiscal taxes, which finance social programs. In the model, these are substituted by alternative financing sources: VAT, indirect taxes or taxes on capital. The results show that elimination of parafiscal taxes produces a one percentage point decrease in the unemployment rate, as long as these are not substituted by other taxes. However, when other taxes are substituted for parafiscal ta...

  5. Accurate Computation of Periodic Regions' Centers in the General M-Set with Integer Index Number

    Directory of Open Access Journals (Sweden)

    Wang Xingyuan

    2010-01-01

    Full Text Available This paper presents two methods for accurately computing the periodic regions' centers. One method fits for the general M-sets with integer index number, the other fits for the general M-sets with negative integer index number. Both methods improve the precision of computation by transforming the polynomial equations which determine the periodic regions' centers. We primarily discuss the general M-sets with negative integer index, and analyze the relationship between the number of periodic regions' centers on the principal symmetric axis and in the principal symmetric interior. We can get the centers' coordinates with at least 48 significant digits after the decimal point in both real and imaginary parts by applying the Newton's method to the transformed polynomial equation which determine the periodic regions' centers. In this paper, we list some centers' coordinates of general M-sets' k-periodic regions (k=3,4,5,6 for the index numbers α=−25,−24,…,−1 , all of which have highly numerical accuracy.

  6. A general digital computer procedure for synthesizing linear automatic control systems

    International Nuclear Information System (INIS)

    Cummins, J.D.

    1961-10-01

    The fundamental concepts required for synthesizing a linear automatic control system are considered. A generalized procedure for synthesizing automatic control systems is demonstrated. This procedure has been programmed for the Ferranti Mercury and the IBM 7090 computers. Details of the programmes are given. The procedure uses the linearized set of equations which describe the plant to be controlled as the starting point. Subsequent computations determine the transfer functions between any desired variables. The programmes also compute the root and phase loci for any linear (and some non-linear) configurations in the complex plane, the open loop and closed loop frequency responses of a system, the residues of a function of the complex variable 's' and the time response corresponding to these residues. With these general programmes available the design of 'one point' automatic control systems becomes a routine scientific procedure. Also dynamic assessments of plant may be carried out. Certain classes of multipoint automatic control problems may also be solved with these procedures. Autonomous systems, invariant systems and orthogonal systems may also be studied. (author)

  7. General surface reconstruction for cone-beam multislice spiral computed tomography

    International Nuclear Information System (INIS)

    Chen Laigao; Liang Yun; Heuscher, Dominic J.

    2003-01-01

    A new family of cone-beam reconstruction algorithm, the General Surface Reconstruction (GSR), is proposed and formulated in this paper for multislice spiral computed tomography (CT) reconstructions. It provides a general framework to allow the reconstruction of planar or nonplanar surfaces on a set of rebinned short-scan parallel beam projection data. An iterative surface formation method is proposed as an example to show the possibility to form nonplanar reconstruction surfaces to minimize the adverse effect between the collected cone-beam projection data and the reconstruction surfaces. The improvement in accuracy of the nonplanar surfaces over planar surfaces in the two-dimensional approximate cone-beam reconstructions is mathematically proved and demonstrated using numerical simulations. The proposed GSR algorithm is evaluated by the computer simulation of cone-beam spiral scanning geometry and various mathematical phantoms. The results demonstrate that the GSR algorithm generates much better image quality compared to conventional multislice reconstruction algorithms. For a table speed up to 100 mm per rotation, GSR demonstrates good image quality for both the low-contrast ball phantom and thorax phantom. All other performance parameters are comparable to the single-slice 180 deg. LI (linear interpolation) algorithm, which is considered the 'gold standard'. GSR also achieves high computing efficiency and good temporal resolution, making it an attractive alternative for the reconstruction of next generation multislice spiral CT data

  8. Cellular computational generalized neuron network for frequency situational intelligence in a multi-machine power system.

    Science.gov (United States)

    Wei, Yawei; Venayagamoorthy, Ganesh Kumar

    2017-09-01

    To prevent large interconnected power system from a cascading failure, brownout or even blackout, grid operators require access to faster than real-time information to make appropriate just-in-time control decisions. However, the communication and computational system limitations of currently used supervisory control and data acquisition (SCADA) system can only deliver delayed information. However, the deployment of synchrophasor measurement devices makes it possible to capture and visualize, in near-real-time, grid operational data with extra granularity. In this paper, a cellular computational network (CCN) approach for frequency situational intelligence (FSI) in a power system is presented. The distributed and scalable computing unit of the CCN framework makes it particularly flexible for customization for a particular set of prediction requirements. Two soft-computing algorithms have been implemented in the CCN framework: a cellular generalized neuron network (CCGNN) and a cellular multi-layer perceptron network (CCMLPN), for purposes of providing multi-timescale frequency predictions, ranging from 16.67 ms to 2 s. These two developed CCGNN and CCMLPN systems were then implemented on two different scales of power systems, one of which installed a large photovoltaic plant. A real-time power system simulator at weather station within the Real-Time Power and Intelligent Systems (RTPIS) laboratory at Clemson, SC, was then used to derive typical FSI results. Copyright © 2017 Elsevier Ltd. All rights reserved.

  9. Resolution and Determination of the Absolute Configuration of a Twisted Bis-Lactam Analogue of Troger's Base: A Comparative Spectroscopic and Computational Study

    DEFF Research Database (Denmark)

    Rúnarsson, Ögmundur Vidar; Benkhäuser, Christian; Christensen, Niels Johan

    2015-01-01

    unambiguously confirming the results from the spectroscopic studies. We conclude that, for the Troger's base (TB) analogue (2), we may rank the reliability of the individual methods for AC determination as AXRD >> VCD > ECD, while the synergy of all three methods provides very strong confidence in the assigned...

  10. A general method for computing Tutte polynomials of self-similar graphs

    Science.gov (United States)

    Gong, Helin; Jin, Xian'an

    2017-10-01

    Self-similar graphs were widely studied in both combinatorics and statistical physics. Motivated by the construction of the well-known 3-dimensional Sierpiński gasket graphs, in this paper we introduce a family of recursively constructed self-similar graphs whose inner duals are of the self-similar property. By combining the dual property of the Tutte polynomial and the subgraph-decomposition trick, we show that the Tutte polynomial of this family of graphs can be computed in an iterative way and in particular the exact expression of the formula of the number of their spanning trees is derived. Furthermore, we show our method is a general one that is easily extended to compute Tutte polynomials for other families of self-similar graphs such as Farey graphs, 2-dimensional Sierpiński gasket graphs, Hanoi graphs, modified Koch graphs, Apollonian graphs, pseudofractal scale-free web, fractal scale-free network, etc.

  11. Chest computed tomography in children under general anesthesia - cases of an atelectasis

    International Nuclear Information System (INIS)

    Laskowska, K.; Lasek, W.; Drewa, S.; Karolkiewicz, M.; Pogorzala, M.; Wysocki, M.

    2003-01-01

    Computed tomography is a routine examination in children with diagnosed or suspected cancer. Despite the procedure is painless, it requires stillness for some time. Thus, general anesthesia is provided in selected cases. An aim of this paper was an evaluation of an atelectasis incidence in children referred to CT examination under general anesthesia. Material consisted of 11 children aged 2-61 months with neoplasmatic disease diagnosed or suspected. All of them had a regular chest CT exam under general anesthesia with lungs parenchyma, mediastinum and chest wall analyzed. In 4 of 11 children (36%) atelectasis was seen, located in supradiaphragmatic and paravertebral segments of the lungs. None of the children had clinical symptoms of atelectasis. In two of them control chest radiograms did not show any changes. In some patients general anesthesia may reduce the lungs pneumatization which can hide metastases in lungs. It could be summarized that in infants and young children sedation instead of general anesthesia in chest CT should be considered, which could improve the quality of the imaging and the safety of the examination. (author)

  12. Developing a computer delivered, theory based intervention for guideline implementation in general practice

    Directory of Open Access Journals (Sweden)

    Ashworth Mark

    2010-11-01

    Full Text Available Abstract Background Non-adherence to clinical guidelines has been identified as a consistent finding in general practice. The purpose of this study was to develop theory-informed, computer-delivered interventions to promote the implementation of guidelines in general practice. Specifically, our aim was to develop computer-delivered prompts to promote guideline adherence for antibiotic prescribing in respiratory tract infections (RTIs, and adherence to recommendations for secondary stroke prevention. Methods A qualitative design was used involving 33 face-to-face interviews with general practitioners (GPs. The prompts used in the interventions were initially developed using aspects of social cognitive theory, drawing on nationally recommended standards for clinical content. The prompts were then presented to GPs during interviews, and iteratively modified and refined based on interview feedback. Inductive thematic analysis was employed to identify responses to the prompts and factors involved in the decision to use them. Results GPs reported being more likely to use the prompts if they were perceived as offering support and choice, but less likely to use them if they were perceived as being a method of enforcement. Attitudes towards using the prompts were also related to anticipated patient outcomes, individual prescriber differences, accessibility and presentation of prompts and acceptability of guidelines. Comments on the prompts were largely positive after modifying them based on participant feedback. Conclusions Acceptability and satisfaction with computer-delivered prompts to follow guidelines may be increased by working with practitioners to ensure that the prompts will be perceived as valuable tools that can support GPs' practice.

  13. Evaluando impactos externos mediante un modelo de equilibrio general computable con competencia imperfecta: el caso colombiano

    OpenAIRE

    Botero Garcia, Jésus; Catalina Gutiérrez, Diana.

    2008-01-01

    Mediante un modelo de equilibrio general computable, en el que se discrimina un sector informal en la economía, se modela el sector formal como un mercado de competencia monopolística. Además de incluir mercados de trabajo discriminados, este modelo también evalúa el impacto del creciente flujo de inversión extranjera, del aumento de precio de los bienes básicos, y del aumento del volumen de las exportaciones sobre la economía colombiana. Se concluye que algo más de la mitad del crecimiento o...

  14. Description of a general method to compute the fluid-structure interaction

    International Nuclear Information System (INIS)

    Jeanpierre, F.; Gibert, R.J.; Hoffmann, A.; Livolant, M.

    1979-01-01

    The vibrational characteristics of a structure in air may be considerably modified when the structure is immersed in a dense fluid. Such fluid structure interaction effects are important for the seismic or flow induced vibrational studies of various nuclear equipments, as for example the PWR internals, the fast reactor vessels, heat exchangers and fuel elements. In some simple situations, the fluid effects can be simulate by added masses, but in general, they are much more complicated. A general formulation to calculate precisely the vibrational behaviour of structures containing dense fluids is presented in this paper. That formulation can be easily introduced in finite elements computer codes, the fluid being described by special fluid elements. Its use is in principle limited to the linear range: small movements of structures, small pressure fluctuations. (orig.)

  15. A General-applications Direct Global Matrix Algorithm for Rapid Seismo-acoustic Wavefield Computations

    Science.gov (United States)

    Schmidt, H.; Tango, G. J.; Werby, M. F.

    1985-01-01

    A new matrix method for rapid wave propagation modeling in generalized stratified media, which has recently been applied to numerical simulations in diverse areas of underwater acoustics, solid earth seismology, and nondestructive ultrasonic scattering is explained and illustrated. A portion of recent efforts jointly undertaken at NATOSACLANT and NORDA Numerical Modeling groups in developing, implementing, and testing a new fast general-applications wave propagation algorithm, SAFARI, formulated at SACLANT is summarized. The present general-applications SAFARI program uses a Direct Global Matrix Approach to multilayer Green's function calculation. A rapid and unconditionally stable solution is readily obtained via simple Gaussian ellimination on the resulting sparsely banded block system, precisely analogous to that arising in the Finite Element Method. The resulting gains in accuracy and computational speed allow consideration of much larger multilayered air/ocean/Earth/engineering material media models, for many more source-receiver configurations than previously possible. The validity and versatility of the SAFARI-DGM method is demonstrated by reviewing three practical examples of engineering interest, drawn from ocean acoustics, engineering seismology and ultrasonic scattering.

  16. Computational Approaches to Studying Voltage-Gated Ion Channel Modulation by General Anesthetics.

    Science.gov (United States)

    Gianti, Eleonora; Carnevale, Vincenzo

    2018-01-01

    Voltage-gated ion channels (VGICs) are responsible for the propagation of electrical signals in excitable cells. Small-molecule modulation of VGICs affects transmission of action potentials in neurons and thus can modulate the activity of the central nervous system. For this reason, VGICs are considered key players in the medically induced state of general anesthesia. Consistently, VGICs have been shown to respond to several general anesthetics. However, in spite of extensive electrophysiological characterizations, modulation of VGICs by anesthetics is still only partially understood. Among the challenging aspects are the presence of multiple binding sites and the observation of paradoxical effects, i.e., evidence, for the same channel, of inhibition and potentiation. In this context, molecular simulations emerged in the recent past as the tool of choice to complement electrophysiology studies with a microscopic picture of binding and allosteric regulation. In this chapter, we describe the most effective computational techniques to study VGIC modulation by general anesthetics. We start by reviewing the VGIC conduction cycle, the corresponding set of channel conformations, and the approaches used to model them. We then review the most successful strategies to identify binding sites and estimate binding affinities. © 2018 Elsevier Inc. All rights reserved.

  17. Research and Teaching: Computational Methods in General Chemistry--Perceptions of Programming, Prior Experience, and Student Outcomes

    Science.gov (United States)

    Wheeler, Lindsay B.; Chiu, Jennie L.; Grisham, Charles M.

    2016-01-01

    This article explores how integrating computational tools into a general chemistry laboratory course can influence student perceptions of programming and investigates relationships among student perceptions, prior experience, and student outcomes.

  18. General approach to the computation of local transport coefficients with finite Larmor effects in the collision contribution

    International Nuclear Information System (INIS)

    Ghendrih, P.

    1986-10-01

    We expand the distribution functions on a basis of Hermite functions and obtain a general scheme to compute the local transport coefficients. The magnetic field dependence due to finite Larmor radius effects during the collision process is taken into account

  19. Training and Generalization Effects of a Reading Comprehension Learning Strategy on Computer and Paper-Pencil Assessments

    Science.gov (United States)

    Worrell, Jamie; Duffy, Mary Lou; Brady, Michael P.; Dukes, Charles; Gonzalez-DeHass, Alyssa

    2016-01-01

    Many schools use computer-based testing to measure students' progress for end-of-the-year and statewide assessments. There is little research to support whether computer-based testing accurately reflects student progress, particularly among students with learning, performance, and generalization difficulties. This article summarizes an…

  20. Tourism Contribution to Poverty Alleviation in Kenya: A Dynamic Computable General Equilibrium Analysis.

    Science.gov (United States)

    Njoya, Eric Tchouamou; Seetaram, Neelu

    2018-04-01

    The aim of this article is to investigate the claim that tourism development can be the engine for poverty reduction in Kenya using a dynamic, microsimulation computable general equilibrium model. The article improves on the common practice in the literature by using the more comprehensive Foster-Greer-Thorbecke (FGT) index to measure poverty instead of headcount ratios only. Simulations results from previous studies confirm that expansion of the tourism industry will benefit different sectors unevenly and will only marginally improve poverty headcount. This is mainly due to the contraction of the agricultural sector caused the appreciation of the real exchange rates. This article demonstrates that the effect on poverty gap and poverty severity is, nevertheless, significant for both rural and urban areas with higher impact in the urban areas. Tourism expansion enables poorer households to move closer to the poverty line. It is concluded that the tourism industry is pro-poor.

  1. SIMULACIÓN DE UN MODELO DE EQUILIBRIO GENERAL COMPUTABLE PARA VENEZUELA

    Directory of Open Access Journals (Sweden)

    Luis Enrique Pedauga

    2012-01-01

    Full Text Available Este artículo presenta los resultados de la simulación de un modelo de equilibrio general computable construido para Venezuela. El uso de este modelo se ejempli-fica mediante la calibración y simulación de una economía abierta con tres agentes institucionales (hogares, empresas y gobierno y tres sectores productivos (petró-leo, manufactura y resto, para una economía abierta. Se considera diferentes re-glas de política. En cada caso se muestra el proceso de calibración y los resultados de las simulaciones utilizando información proveniente de la serie de matrices de contabilidad social para Venezuela entre 1997 y 2005. Se aporta simulaciones de la economía hasta 2009, tanto en los parámetros pertinentes y como algunos ejerci-cios de sensibilidad

  2. Hurricane Sandy Economic Impacts Assessment: A Computable General Equilibrium Approach and Validation

    Energy Technology Data Exchange (ETDEWEB)

    Boero, Riccardo [Los Alamos National Laboratory; Edwards, Brian Keith [Los Alamos National Laboratory

    2017-08-07

    Economists use computable general equilibrium (CGE) models to assess how economies react and self-organize after changes in policies, technology, and other exogenous shocks. CGE models are equation-based, empirically calibrated, and inspired by Neoclassical economic theory. The focus of this work was to validate the National Infrastructure Simulation and Analysis Center (NISAC) CGE model and apply it to the problem of assessing the economic impacts of severe events. We used the 2012 Hurricane Sandy event as our validation case. In particular, this work first introduces the model and then describes the validation approach and the empirical data available for studying the event of focus. Shocks to the model are then formalized and applied. Finally, model results and limitations are presented and discussed, pointing out both the model degree of accuracy and the assessed total damage caused by Hurricane Sandy.

  3. Simulation of the preliminary General Electric SP-100 space reactor concept using the ATHENA computer code

    International Nuclear Information System (INIS)

    Fletcher, C.D.

    1986-01-01

    The capability to perform thermal-hydraulic analyses of a space reactor using the ATHENA computer code is demonstrated. The fast reactor, liquid-lithium coolant loops, and lithium-filled heat pipes of the preliminary General electric SP-100 design were modeled with ATHENA. Two demonstration transient calculations were performed simulating accident conditions. Calculated results are available for display using the Nuclear Plant Analyzer color graphics analysis tool in addition to traditional plots. ATHENA-calculated results appear reasonable, both for steady state full power conditions, and for the two transients. This analysis represents the first known transient thermal-hydraulic simulation using an integral space reactor system model incorporating heat pipes. 6 refs., 17 figs., 1 tab

  4. Evaluando impactos externos mediante un modelo de equilibrio general computable con competencia imperfecta: El caso colombiano

    Directory of Open Access Journals (Sweden)

    Diana Catalina Gutiérrez

    2008-10-01

    Full Text Available Mediante un modelo de equilibrio general computable, en el que se discrimina un sector informal en la economía, se modela el sector formal como un mercado de competencia monopolística. Además de incluir mercados de trabajo discriminados, este modelo también evalúa el impacto del creciente flujo de inversión extranjera, del aumento de precio de los bienes básicos, y del aumento del volumen de las exportaciones sobre la economía colombiana. Se concluye que algo más de la mitad del crecimiento observado puede explicarse por el efecto de los factores mencionados. No obstante, se señala la importancia de las políticas internas para aprovechar las coyunturas favorables, y para minimizar el efecto de circunstancias negativas sobre el desempeño económico.

  5. Assessing economic impacts of China's water pollution mitigation measures through a dynamic computable general equilibrium analysis

    International Nuclear Information System (INIS)

    Qin Changbo; Jia Yangwen; Wang Hao; Bressers, Hans T A; Su, Z

    2011-01-01

    In this letter, we apply an extended environmental dynamic computable general equilibrium model to assess the economic consequences of implementing a total emission control policy. On the basis of emission levels in 2007, we simulate different emission reduction scenarios, ranging from 20 to 50% emission reduction, up to the year 2020. The results indicate that a modest total emission reduction target in 2020 can be achieved at low macroeconomic cost. As the stringency of policy targets increases, the macroeconomic cost will increase at a rate faster than linear. Implementation of a tradable emission permit system can counterbalance the economic costs affecting the gross domestic product and welfare. We also find that a stringent environmental policy can lead to an important shift in production, consumption and trade patterns from dirty sectors to relatively clean sectors.

  6. Tourism Contribution to Poverty Alleviation in Kenya: A Dynamic Computable General Equilibrium Analysis

    Science.gov (United States)

    Njoya, Eric Tchouamou; Seetaram, Neelu

    2017-01-01

    The aim of this article is to investigate the claim that tourism development can be the engine for poverty reduction in Kenya using a dynamic, microsimulation computable general equilibrium model. The article improves on the common practice in the literature by using the more comprehensive Foster-Greer-Thorbecke (FGT) index to measure poverty instead of headcount ratios only. Simulations results from previous studies confirm that expansion of the tourism industry will benefit different sectors unevenly and will only marginally improve poverty headcount. This is mainly due to the contraction of the agricultural sector caused the appreciation of the real exchange rates. This article demonstrates that the effect on poverty gap and poverty severity is, nevertheless, significant for both rural and urban areas with higher impact in the urban areas. Tourism expansion enables poorer households to move closer to the poverty line. It is concluded that the tourism industry is pro-poor. PMID:29595836

  7. Computable General Equilibrium Model Fiscal Year 2013 Capability Development Report - April 2014

    Energy Technology Data Exchange (ETDEWEB)

    Edwards, Brian Keith [Los Alamos National Lab. (LANL), Los Alamos, NM (United States). National Infrastructure Simulation and Analysis Center (NISAC); Rivera, Michael K. [Los Alamos National Lab. (LANL), Los Alamos, NM (United States). National Infrastructure Simulation and Analysis Center (NISAC); Boero, Riccardo [Los Alamos National Lab. (LANL), Los Alamos, NM (United States). National Infrastructure Simulation and Analysis Center (NISAC)

    2014-04-01

    This report documents progress made on continued developments of the National Infrastructure Simulation and Analysis Center (NISAC) Computable General Equilibrium Model (NCGEM), developed in fiscal year 2012. In fiscal year 2013, NISAC the treatment of the labor market and tests performed with the model to examine the properties of the solutions computed by the model. To examine these, developers conducted a series of 20 simulations for 20 U.S. States. Each of these simulations compared an economic baseline simulation with an alternative simulation that assumed a 20-percent reduction in overall factor productivity in the manufacturing industries of each State. Differences in the simulation results between the baseline and alternative simulations capture the economic impact of the reduction in factor productivity. While not every State is affected in precisely the same way, the reduction in manufacturing industry productivity negatively affects the manufacturing industries in each State to an extent proportional to the reduction in overall factor productivity. Moreover, overall economic activity decreases when manufacturing sector productivity is reduced. Developers ran two additional simulations: (1) a version of the model for the State of Michigan, with manufacturing divided into two sub-industries (automobile and other vehicle manufacturing as one sub-industry and the rest of manufacturing as the other subindustry); and (2) a version of the model for the United States, divided into 30 industries. NISAC conducted these simulations to illustrate the flexibility of industry definitions in NCGEM and to examine the simulation properties of in more detail.

  8. Generalized state spaces and nonlocality in fault-tolerant quantum-computing schemes

    International Nuclear Information System (INIS)

    Ratanje, N.; Virmani, S.

    2011-01-01

    We develop connections between generalized notions of entanglement and quantum computational devices where the measurements available are restricted, either because they are noisy and/or because by design they are only along Pauli directions. By considering restricted measurements one can (by considering the dual positive operators) construct single-particle-state spaces that are different to the usual quantum-state space. This leads to a modified notion of entanglement that can be very different to the quantum version (for example, Bell states can become separable). We use this approach to develop alternative methods of classical simulation that have strong connections to the study of nonlocal correlations: we construct noisy quantum computers that admit operations outside the Clifford set and can generate some forms of multiparty quantum entanglement, but are otherwise classical in that they can be efficiently simulated classically and cannot generate nonlocal statistics. Although the approach provides new regimes of noisy quantum evolution that can be efficiently simulated classically, it does not appear to lead to significant reductions of existing upper bounds to fault tolerance thresholds for common noise models.

  9. Development of a computational environment for the General Curvilinear Ocean Model

    International Nuclear Information System (INIS)

    Thomas, Mary P; Castillo, Jose E

    2009-01-01

    The General Curvilinear Ocean Model (GCOM) differs significantly from the traditional approach, where the use of Cartesian coordinates forces the model to simulate terrain as a series of steps. GCOM utilizes a full three-dimensional curvilinear transformation, which has been shown to have greater accuracy than similar models and to achieve results more efficiently. The GCOM model has been validated for several types of water bodies, different coastlines and bottom shapes, including the Alarcon Seamount, Southern California Coastal Region, the Valencia Lake in Venezuela, and more recently the Monterey Bay. In this paper, enhancements to the GCOM model and an overview of the computational environment (GCOM-CE) are presented. Model improvements include migration from F77 to F90; approach to a component design; and initial steps towards parallelization of the model. Through the use of the component design, new models are being incorporated including biogeochemical, pollution, and sediment transport. The computational environment is designed to allow various client interactions via secure Web applications (portal, Web services, and Web 2.0 gadgets). Features include building jobs, managing and interacting with long running jobs; managing input and output files; quick visualization of results; publishing of Web services to be used by other systems such as larger climate models. The CE is based mainly on Python tools including a grid-enabled Pylons Web application Framework for Web services, pyWSRF (python-Web Services-Resource Framework), pyGlobus based web services, SciPy, and Google code tools.

  10. Development of a computational environment for the General Curvilinear Ocean Model

    Science.gov (United States)

    Thomas, Mary P.; Castillo, Jose E.

    2009-07-01

    The General Curvilinear Ocean Model (GCOM) differs significantly from the traditional approach, where the use of Cartesian coordinates forces the model to simulate terrain as a series of steps. GCOM utilizes a full three-dimensional curvilinear transformation, which has been shown to have greater accuracy than similar models and to achieve results more efficiently. The GCOM model has been validated for several types of water bodies, different coastlines and bottom shapes, including the Alarcon Seamount, Southern California Coastal Region, the Valencia Lake in Venezuela, and more recently the Monterey Bay. In this paper, enhancements to the GCOM model and an overview of the computational environment (GCOM-CE) are presented. Model improvements include migration from F77 to F90; approach to a component design; and initial steps towards parallelization of the model. Through the use of the component design, new models are being incorporated including biogeochemical, pollution, and sediment transport. The computational environment is designed to allow various client interactions via secure Web applications (portal, Web services, and Web 2.0 gadgets). Features include building jobs, managing and interacting with long running jobs; managing input and output files; quick visualization of results; publishing of Web services to be used by other systems such as larger climate models. The CE is based mainly on Python tools including a grid-enabled Pylons Web application Framework for Web services, pyWSRF (python-Web Services-Resource Framework), pyGlobus based web services, SciPy, and Google code tools.

  11. Computing OpenSURF on OpenCL and General Purpose GPU

    Directory of Open Access Journals (Sweden)

    Wanglong Yan

    2013-10-01

    Full Text Available Speeded-Up Robust Feature (SURF algorithm is widely used for image feature detecting and matching in computer vision area. Open Computing Language (OpenCL is a framework for writing programs that execute across heterogeneous platforms consisting of CPUs, GPUs, and other processors. This paper introduces how to implement an open-sourced SURF program, namely OpenSURF, on general purpose GPU by OpenCL, and discusses the optimizations in terms of the thread architectures and memory models in detail. Our final OpenCL implementation of OpenSURF is on average 37% and 64% faster than the OpenCV SURF v2.4.5 CUDA implementation on NVidia's GTX660 and GTX460SE GPUs, repectively. Our OpenCL program achieved real-time performance (>25 Frames Per Second for almost all the input images with different sizes from 320*240 to 1024*768 on NVidia's GTX660 GPU, NVidia's GTX460SE GPU and AMD's Radeon HD 6850 GPU. Our OpenCL approach on NVidia's GTX660 GPU is more than 22.8 times faster than its original CPU version on Intel's Dual-Core E5400 2.7G on average.

  12. Hydrogen bonding between the QB site ubisemiquinone and Ser-L223 in the bacterial reaction centre – a combined spectroscopic and computational perspective^

    OpenAIRE

    Martin, Erik; Baldansuren, Amgalanbaatar; Lin, Tzu-Jen; Samoilova, Rimma I.; Wraight, Colin A.; Dikanov, Sergei A.; O’Malley, Patrick J.

    2012-01-01

    In the QB site of the Rba. sphaeroides photosynthetic reaction centre the donation of a hydrogen bond from the hydroxyl group of Ser-L223 to the ubisemiquinone formed after the first flash is debatable. In this study we use a combination of spectroscopy and quantum mechanics/molecular mechanics (QM/MM) calculations to comprehensively explore this topic. We show that ENDOR, ESEEM and HYSCORE spectroscopic differences between the mutant L223SA and the wild type sample (WT) are negligible, indic...

  13. A computable general equilibrium assessment of the impact of illegal immigration on the Greek economy.

    Science.gov (United States)

    Sarris, A H; Zografakis, S

    1999-01-01

    This paper presents a theoretical and empirical analysis of the impact of illegal immigrants on the small type economy of Greece by using the multisectoral computable general equilibrium model. The theoretical analysis utilizes a model showing that there is no equivocal case for illegal immigration leading to the decline in the real wages of unskilled labor and increases in the real wages of skilled labor. The empirical analysis uses an applied general equilibrium model for Greece, showing that the inflow of illegal immigrants has resulted in declines of the real disposable incomes of two classes of households, namely, those headed by an unskilled person, and those belonging to the poor and middle class income bracket. The results, on the other hand, showed that the large increase in the influx of illegal immigrants is macroeconomically beneficial, having significant adverse distribution implications when flexible wage adjustment is assumed in various labor markets. It appears that unskilled and hired agricultural workers are among those that are severely affected by the inflow of illegal workers. The results also appear to be fairly sensitive with respect to the elasticities of labor supply and demand, while they appear to be quite insensitive to the elasticity of substitution in import demand and export supply. Furthermore, it is also insensitive to the various parameters concerning the structure of the illegal labor market such as the amount of wage differential between illegal and domestic unskilled labor as well as the monetary amounts that illegal laborers remit abroad.

  14. Energy, economy and equity interactions in a CGE [Computable General Equilibrium] model for Pakistan

    International Nuclear Information System (INIS)

    Naqvi, Farzana

    1997-01-01

    In the last three decades, Computable General Equilibrium modelling has emerged as an established field of applied economics. This book presents a CGE model developed for Pakistan with the hope that it will lay down a foundation for application of general equilibrium modelling for policy formation in Pakistan. As the country is being driven swiftly to become an open market economy, it becomes vital to found out the policy measures that can foster the objectives of economic planning, such as social equity, with the minimum loss of the efficiency gains from the open market resource allocations. It is not possible to build a model for practical use that can do justice to all sectors of the economy in modelling of their peculiar features. The CGE model developed in this book focuses on the energy sector. Energy is considered as one of the basic needs and an essential input to economic growth. Hence, energy policy has multiple criteria to meet. In this book, a case study has been carried out to analyse energy pricing policy in Pakistan using this CGE model of energy, economy and equity interactions. Hence, the book also demonstrates how researchers can model the fine details of one sector given the core structure of a CGE model. (UK)

  15. Neural networks with multiple general neuron models: a hybrid computational intelligence approach using Genetic Programming.

    Science.gov (United States)

    Barton, Alan J; Valdés, Julio J; Orchard, Robert

    2009-01-01

    Classical neural networks are composed of neurons whose nature is determined by a certain function (the neuron model), usually pre-specified. In this paper, a type of neural network (NN-GP) is presented in which: (i) each neuron may have its own neuron model in the form of a general function, (ii) any layout (i.e network interconnection) is possible, and (iii) no bias nodes or weights are associated to the connections, neurons or layers. The general functions associated to a neuron are learned by searching a function space. They are not provided a priori, but are rather built as part of an Evolutionary Computation process based on Genetic Programming. The resulting network solutions are evaluated based on a fitness measure, which may, for example, be based on classification or regression errors. Two real-world examples are presented to illustrate the promising behaviour on classification problems via construction of a low-dimensional representation of a high-dimensional parameter space associated to the set of all network solutions.

  16. Introductory Molecular Orbital Theory: An Honors General Chemistry Computational Lab as Implemented Using Three-Dimensional Modeling Software

    Science.gov (United States)

    Ruddick, Kristie R.; Parrill, Abby L.; Petersen, Richard L.

    2012-01-01

    In this study, a computational molecular orbital theory experiment was implemented in a first-semester honors general chemistry course. Students used the GAMESS (General Atomic and Molecular Electronic Structure System) quantum mechanical software (as implemented in ChemBio3D) to optimize the geometry for various small molecules. Extended Huckel…

  17. General design methodology applied to the research domain of physical programming for computer illiterate

    CSIR Research Space (South Africa)

    Smith, Andrew C

    2011-09-01

    Full Text Available programs. We distilled this as being the challenge of enabling computer illiterates to program a computer without using a keyboard or mouse. If realised, such mechanisms will ?push the computer into the background? (Weiser, 1991:66 - 75) and allow... Systems. Available WWW: http://desrist.org/design-research-in-information-systems (accessed May 2011). Weiser, M. 1991. The computer for the 21st century. IEEE Pervasive computing: Mobile and ubiquitous systems, 66 - 75. The challenges...

  18. Generalization of Spatial Channel Theory to Three-Dimensional x-y-z Transport Computations

    Energy Technology Data Exchange (ETDEWEB)

    I. K. Abu-Shumays; M. A. Hunter; R. L. Martz; J. M. Risner

    2002-03-12

    Spatial channel theory, initially introduced in 1977 by M. L. Williams and colleagues at ORNL, is a powerful tool for shield design optimization. It focuses on so called ''contributon'' flux and current of particles (a fraction of the total of neutrons, photons, etc.) which contribute directly or through their progeny to a pre-specified response, such as a detector reading, dose rate, reaction rate, etc., at certain locations of interest. Particles that do not contribute directly or indirectly to the pre-specified response, such as particles that are absorbed or leak out, are ignored. Contributon fluxes and currents are computed based on combined forward and adjoint transport solutions. The initial concepts were considerably improved by Abu-Shumays, Selva, and Shure by introducing steam functions and response flow functions. Plots of such functions provide both qualitative and quantitative information on dominant particle flow paths and identify locations within a shield configuration that are important in contributing to the response of interest. Previous work was restricted to two dimensional (2-D) x-y rectangular and r-z cylindrical geometries. This paper generalizes previous work to three-dimensional x-y-z geometry, since it is now practical to solve realistic 3-D problems with multidimensional transport programs. As in previous work, new analytic expressions are provided for folding spherical harmonics representations of forward and adjoint transport flux solutions. As a result, the main integrals involve in spatial channel theory are computed exactly and more efficiently than by numerical quadrature. The analogy with incompressible fluid flow is also applied to obtain visual qualitative and quantitative measures of important streaming paths that could prove vital for shield design optimization. Illustrative examples are provided. The connection between the current paper and the excellent work completed by M. L. Williams in 1991 is also

  19. Clinical yield of computed tomography brain scans in older general medical patients.

    Science.gov (United States)

    Hirano, Lianne A; Bogardus, Sidney T; Saluja, Sanjay; Leo-Summers, Linda; Inouye, Sharon K

    2006-04-01

    To evaluate the clinical yield of computed tomography (CT) brain scans in a prospective cohort of older patients admitted to the general medicine service. Nested cohort study of 117 subjects enrolled in previous prospective cohort study of 919 subjects. University-affiliated teaching hospital. Hospitalized general medical patients aged 70 and older who received one or more brain CT scans during their hospital stay. Review of medical records and interpretation of the first brain CT scan in these 117 patients for indications for ordering scans and clinically significant brain abnormalities. Medical records of patients with brain CT scans with abnormalities were reviewed for 2 weeks after the scan for changes in medical management resulting from scan findings. Three independent reviewers adjudicated the presence of abnormalities and resulting treatment changes. Of the 117 brain CT scans, 32 (27%) were ordered to exclude intracranial hemorrhage, 30 (26%) to exclude cerebrovascular accident (CVA), 16 (14%) for falls, 15 (13%) for syncope, seven (6%) to exclude subdural hemorrhage, five (4%) for mental status change, and 12 (10%) for other reasons. Of the 117 brain CT scans, 29 (25%) had abnormalities, including acute CVA or hemorrhage, old CVA, meningioma, and other abnormalities. Only 10 (9% of all scans, 34% of abnormal scans) resulted in treatment changes (including consultations, further imaging, stroke evaluation, and drug changes). The presence of focal neurological deficits was significantly associated with treatment changes after CT scans (odds ratio=13.2, 95% confidence interval=1.7-161.5). These results suggest that the overall clinical yield of brain CT scans in unselected older hospitalized patients is low. Targeting scans toward patients with new focal neurological deficits will help to improve clinical yield.

  20. Development of a global computable general equilibrium model coupled with detailed energy end-use technology

    International Nuclear Information System (INIS)

    Fujimori, Shinichiro; Masui, Toshihiko; Matsuoka, Yuzuru

    2014-01-01

    Highlights: • Detailed energy end-use technology information is considered within a CGE model. • Aggregated macro results of the detailed model are similar to traditional model. • The detailed model shows unique characteristics in the household sector. - Abstract: A global computable general equilibrium (CGE) model integrating detailed energy end-use technologies is developed in this paper. The paper (1) presents how energy end-use technologies are treated within the model and (2) analyzes the characteristics of the model’s behavior. Energy service demand and end-use technologies are explicitly considered, and the share of technologies is determined by a discrete probabilistic function, namely a Logit function, to meet the energy service demand. Coupling with detailed technology information enables the CGE model to have more realistic representation in the energy consumption. The proposed model in this paper is compared with the aggregated traditional model under the same assumptions in scenarios with and without mitigation roughly consistent with the two degree climate mitigation target. Although the results of aggregated energy supply and greenhouse gas emissions are similar, there are three main differences between the aggregated and the detailed technologies models. First, GDP losses in mitigation scenarios are lower in the detailed technology model (2.8% in 2050) as compared with the aggregated model (3.2%). Second, price elasticity and autonomous energy efficiency improvement are heterogeneous across regions and sectors in the detailed technology model, whereas the traditional aggregated model generally utilizes a single value for each of these variables. Third, the magnitude of emissions reduction and factors (energy intensity and carbon factor reduction) related to climate mitigation also varies among sectors in the detailed technology model. The household sector in the detailed technology model has a relatively higher reduction for both energy

  1. Computable general equilibrium modelling in the context of trade and environmental policy

    International Nuclear Information System (INIS)

    Koesler, Simon Tobias

    2014-01-01

    This thesis is dedicated to the evaluation of environmental policies in the context of climate change. Its objectives are twofold. Its first part is devoted to the development of potent instruments for quantitative impact analysis of environmental policy. In this context, the main contributions include the development of a new computable general equilibrium (CGE) model which makes use of the new comprehensive and coherent World Input-Output Dataset (WIOD) and which features a detailed representation of bilateral and bisectoral trade flows. Moreover it features an investigation of input substitutability to provide modellers with adequate estimates for key elasticities as well as a discussion and amelioration of the standard base year calibration procedure of most CGE models. Building on these tools, the second part applies the improved modelling framework and studies the economic implications of environmental policy. This includes an analysis of so called rebound effects, which are triggered by energy efficiency improvements and reduce their net benefit, an investigation of how firms restructure their production processes in the presence of carbon pricing mechanisms, and an analysis of a regional maritime emission trading scheme as one of the possible options to reduce emissions of international shipping in the EU context.

  2. Discharge Fee Policy Analysis: A Computable General Equilibrium (CGE Model of Water Resources and Water Environments

    Directory of Open Access Journals (Sweden)

    Guohua Fang

    2016-09-01

    Full Text Available To alleviate increasingly serious water pollution and shortages in developing countries, various kinds of policies have been implemented by local governments. It is vital to quantify and evaluate the performance and potential economic impacts of these policies. This study develops a Computable General Equilibrium (CGE model to simulate the regional economic and environmental effects of discharge fees. Firstly, water resources and water environment factors are separated from the input and output sources of the National Economic Production Department. Secondly, an extended Social Accounting Matrix (SAM of Jiangsu province is developed to simulate various scenarios. By changing values of the discharge fees (increased by 50%, 100% and 150%, three scenarios are simulated to examine their influence on the overall economy and each industry. The simulation results show that an increased fee will have a negative impact on Gross Domestic Product (GDP. However, waste water may be effectively controlled. Also, this study demonstrates that along with the economic costs, the increase of the discharge fee will lead to the upgrading of industrial structures from a situation of heavy pollution to one of light pollution which is beneficial to the sustainable development of the economy and the protection of the environment.

  3. The economic impacts of the September 11 terrorist attacks: a computable general equilibrium analysis

    Energy Technology Data Exchange (ETDEWEB)

    Oladosu, Gbadebo A [ORNL; Rose, Adam [University of Southern California, Los Angeles; Bumsoo, Lee [University of Illinois; Asay, Gary [University of Southern California

    2009-01-01

    This paper develops a bottom-up approach that focuses on behavioral responses in estimating the total economic impacts of the September 11, 2001, World Trade Center (WTC) attacks. The estimation includes several new features. First, is the collection of data on the relocation of firms displaced by the attack, the major source of resilience in muting the direct impacts of the event. Second, is a new estimate of the major source of impacts off-site -- the ensuing decline of air travel and related tourism in the U.S. due to the social amplification of the fear of terrorism. Third, the estimation is performed for the first time using Computable General Equilibrium (CGE) analysis, including a new approach to reflecting the direct effects of external shocks. This modeling framework has many advantages in this application, such as the ability to include behavioral responses of individual businesses and households, to incorporate features of inherent and adaptive resilience at the level of the individual decision maker and the market, and to gauge quantity and price interaction effects across sectors of the regional and national economies. We find that the total business interruption losses from the WTC attacks on the U.S. economy were only slightly over $100 billion, or less than 1.0% of Gross Domestic Product. The impacts were only a loss of $14 billion of Gross Regional Product for the New York Metropolitan Area.

  4. Essays on environmental policy analysis: Computable general equilibrium approaches applied to Sweden

    International Nuclear Information System (INIS)

    Hill, M.

    2001-01-01

    This thesis consists of three essays within the field of applied environmental economics, with the common basic aim of analyzing effects of Swedish environmental policy. Starting out from Swedish environmental goals, the thesis assesses a range of policy-related questions. The objective is to quantify policy outcomes by constructing and applying numerical models especially designed for environmental policy analysis. Static and dynamic multi-sectoral computable general equilibrium models are developed in order to analyze the following issues. The costs and benefits of a domestic carbon dioxide (CO 2 ) tax reform. Special attention is given to how these costs and benefits depend on the structure of the tax system and, furthermore, how they depend on policy-induced changes in 'secondary' pollutants. The effects of allowing for emission permit trading through time when the domestic long-term domestic environmental goal is specified in CO 2 stock terms. The effects on long-term projected economic growth and welfare that are due to damages from emission flow and accumulation of 'local' pollutants (nitrogen oxides and sulfur dioxide), as well as the outcome of environmental policy when costs and benefits are considered in an integrated environmental-economic framework

  5. Formalization of Generalized Constraint Language: A Crucial Prelude to Computing With Words.

    Science.gov (United States)

    Khorasani, Elham S; Rahimi, Shahram; Calvert, Wesley

    2013-02-01

    The generalized constraint language (GCL), introduced by Zadeh, serves as a basis for computing with words (CW). It provides an agenda to express the imprecise and fuzzy information embedded in natural language and allows reasoning with perceptions. Despite its fundamental role, the definition of GCL has remained informal since its introduction by Zadeh, and to our knowledge, no attempt has been made to formulate a rigorous theoretical framework for GCL. Such formalization is necessary for further theoretical and practical advancement of CW for two important reasons. First, it provides the underlying infrastructure for the development of useful inference patterns based on sound theories. Second, it determines the scope of GCL and hence facilitates the translation of natural language expressions into GCL. This paper is an attempt to step in this direction by providing a formal syntax together with a compositional semantics for GCL. A soundness theorem is defined, and Zadeh's deduction rules are proved to be valid in the defined semantics. Furthermore, a discussion is provided on how the proposed language may be used in practice.

  6. Computable general equilibrium models for sustainability impact assessment: Status quo and prospects

    International Nuclear Information System (INIS)

    Boehringer, Christoph; Loeschel, Andreas

    2006-01-01

    Sustainability Impact Assessment (SIA) of economic, environmental, and social effects triggered by governmental policies has become a central requirement for policy design. The three dimensions of SIA are inherently intertwined and subject to trade-offs. Quantification of trade-offs for policy decision support requires numerical models in order to assess systematically the interference of complex interacting forces that affect economic performance, environmental quality, and social conditions. This paper investigates the use of computable general equilibrium (CGE) models for measuring the impacts of policy interference on policy-relevant economic, environmental, and social (institutional) indicators. We find that operational CGE models used for energy-economy-environment (E3) analyses have a good coverage of central economic indicators. Environmental indicators such as energy-related emissions with direct links to economic activities are widely covered, whereas indicators with complex natural science background such as water stress or biodiversity loss are hardly represented. Social indicators stand out for very weak coverage, mainly because they are vaguely defined or incommensurable. Our analysis identifies prospects for future modeling in the field of integrated assessment that link standard E3-CGE-models to themespecific complementary models with environmental and social focus. (author)

  7. A general method of analysis of ligand binding to competing macromolecules using the spectroscopic signal originating from a reference macromolecule. Application to Escherichia coli replicative helicase DnaB protein nucleic acid interactions.

    Science.gov (United States)

    Jezewska, M J; Bujalowski, W

    1996-02-20

    Quantitative and accurate analyses of protein-nucleic acid interactions in solution are greatly facilitated if the formation of the complex is accompanied by a large change of the spectroscopic signal (e.g., fluorescence) originating from the protein or nucleic acid. However, there are many instances when protein-nucleic acid interactions do not induce adequate changes in spectroscopic properties of the interacting macromolecules. We describe the theoretical and experimental aspects of a general method to analyze such protein-nucleic acid interactions. The method is based on quantitative titrations of a reference nucleic acid with the protein in the presence of a competing nucleic acid whose interaction parameters with the protein are to be determined. The Macromolecule Competition Titration (MCT) method allows for the determination of the absolute average binding density and the free protein ligand concentration over a large binding density range, unavailable by other methods, and construction of a model-independent true binding isotherm. Moreover, the determination of the absolute binding density of the ligand on nonfluorescent nucleic acid is independent of a priori knowledge of the binding characteristics of the protein to the reference fluorescent nucleic acid. Although the MCT method is applicable to any type of physicochemical signal that can be used to monitor the binding, we discuss the details of the method as it applies to the analysis monitored by a change in the nucleic acid fluorescence intensity and anisotropy upon binding a ligand. Moreover, the interaction parameters for a given nucleic acid can be determined by using as a reference the long polymer nucleic acid as well as short oligomers. In particular, the analysis is greatly simplified if the short fluorescent nucleic acid fragment, spanning the exact site-size of the complex and binding with only a 1:1 stoichiometry to the protein, is used as a reference macromolecule. We have illustrated the

  8. Online retrieval of patient information by asynchronous communication between general purpose computer and stand-alone personal computer

    International Nuclear Information System (INIS)

    Tsutsumi, Reiko; Takahashi, Kazuei; Sato, Toshiko; Komatani, Akio; Yamaguchi, Koichi

    1988-01-01

    Asynchronous communication was made between host (FACOM M-340) and personal computer (OLIBETTIE S-2250) to get patient's information required for RIA test registration. The retrieval system consists of a keyboad input of six numeric codes, patient's ID, and a real time reply containing six parameters for the patient. Their identified parameters are patient's name, sex, date of birth (include area), department, and out- or inpatient. Linking this program to RIA registration program for individual patient, then, operator can input name of RIA test requested. Our simple retrieval program made a useful data network between different types of host and stand-alone personal computers, and enabled us accurate and labor-saving registration for RIA test. (author)

  9. Consulting room computers and their effect on general practitioner-patient communication.

    Science.gov (United States)

    Noordman, Janneke; Verhaak, Peter; van Beljouw, Ilse; van Dulmen, Sandra

    2010-12-01

    in the western medical world, computers form part of the standard equipment in the consulting rooms of most GPs. As the use of a computer requires time and attention from GPs, this may well interfere with the communication process. Yet, the information accessed on the computer may also enhance communication. the present study affords insight into the relationship between computer use and GP-patient communication recorded by the same GPs over two periods. videotaped GP consultations collected in 2001 and 2008 were used to observe computer use and GP-patient communication. In addition, patients questionnaires about their experiences with communication by the GP were analysed using multilevel models with patients (Level 1) nested within GPs (Level 2). both in 2008 and in 2001, GPs used their computer in almost every consultation. Still, our study showed a change in computer use by the GPs over time. In addition, the results indicate that computer use is negatively related to some communication aspects: the patient-directed gaze of the GP and the amount of information given by GPs. There is also a negative association between computer use and the body posture of the GP. Computer use by GPs is not associated with other (analysed) non-verbal and verbal behaviour of GPs and patients. Moreover, computer use is scarcely related to patients' experiences with the communication behaviour of the GP. GPs show greater reluctance to use computers in 2008 compared to 2001. Computer use can indeed affect the communication between GPs and patients. Therefore, GPs ought to remain aware of their computer use during consultations and at the same time keep the interaction with the patient alive.

  10. CO2, energy and economy interactions: A multisectoral, dynamic, computable general equilibrium model for Korea

    Science.gov (United States)

    Kang, Yoonyoung

    While vast resources have been invested in the development of computational models for cost-benefit analysis for the "whole world" or for the largest economies (e.g. United States, Japan, Germany), the remainder have been thrown together into one model for the "rest of the world." This study presents a multi-sectoral, dynamic, computable general equilibrium (CGE) model for Korea. This research evaluates the impacts of controlling COsb2 emissions using a multisectoral CGE model. This CGE economy-energy-environment model analyzes and quantifies the interactions between COsb2, energy and economy. This study examines interactions and influences of key environmental policy components: applied economic instruments, emission targets, and environmental tax revenue recycling methods. The most cost-effective economic instrument is the carbon tax. The economic effects discussed include impacts on main macroeconomic variables (in particular, economic growth), sectoral production, and the energy market. This study considers several aspects of various COsb2 control policies, such as the basic variables in the economy: capital stock and net foreign debt. The results indicate emissions might be stabilized in Korea at the expense of economic growth and with dramatic sectoral allocation effects. Carbon dioxide emissions stabilization could be achieved to the tune of a 600 trillion won loss over a 20 year period (1990-2010). The average annual real GDP would decrease by 2.10% over the simulation period compared to the 5.87% increase in the Business-as-Usual. This model satisfies an immediate need for a policy simulation model for Korea and provides the basic framework for similar economies. It is critical to keep the central economic question at the forefront of any discussion regarding environmental protection. How much will reform cost, and what does the economy stand to gain and lose? Without this model, the policy makers might resort to hesitation or even blind speculation. With

  11. Computer templates in chronic disease management: ethnographic case study in general practice.

    Science.gov (United States)

    Swinglehurst, Deborah; Greenhalgh, Trisha; Roberts, Celia

    2012-01-01

    To investigate how electronic templates shape, enable and constrain consultations about chronic diseases. Ethnographic case study, combining field notes, video-recording, screen capture with a microanalysis of talk, body language and data entry-an approach called linguistic ethnography. Two general practices in England. Ethnographic observation of administrative areas and 36 nurse-led consultations was done. Twenty-four consultations were directly observed and 12 consultations were video-recorded alongside computer screen capture. Consultations were transcribed using conversation analysis conventions, with notes on body language and the electronic record. The analysis involved repeated rounds of viewing video, annotating field notes, transcription and microanalysis to identify themes. The data was interpreted using discourse analysis, with attention to the sociotechnical theory. Consultations centred explicitly or implicitly on evidence-based protocols inscribed in templates. Templates did not simply identify tasks for completion, but contributed to defining what chronic diseases were, how care was being delivered and what it meant to be a patient or professional in this context. Patients' stories morphed into data bytes; the particular became generalised; the complex was made discrete, simple and manageable; and uncertainty became categorised and contained. Many consultations resembled bureaucratic encounters, primarily oriented to completing data fields. We identified a tension, sharpened by the template, between different framings of the patient-as 'individual' or as 'one of a population'. Some clinicians overcame this tension, responding creatively to prompts within a dialogue constructed around the patient's narrative. Despite their widespread implementation, little previous research has examined how templates are actually used in practice. Templates do not simply document the tasks of chronic disease management but profoundly change the nature of this work

  12. Modeling the economic costs of disasters and recovery: analysis using a dynamic computable general equilibrium model

    Science.gov (United States)

    Xie, W.; Li, N.; Wu, J.-D.; Hao, X.-L.

    2014-04-01

    Disaster damages have negative effects on the economy, whereas reconstruction investment has positive effects. The aim of this study is to model economic causes of disasters and recovery involving the positive effects of reconstruction activities. Computable general equilibrium (CGE) model is a promising approach because it can incorporate these two kinds of shocks into a unified framework and furthermore avoid the double-counting problem. In order to factor both shocks into the CGE model, direct loss is set as the amount of capital stock reduced on the supply side of the economy; a portion of investments restores the capital stock in an existing period; an investment-driven dynamic model is formulated according to available reconstruction data, and the rest of a given country's saving is set as an endogenous variable to balance the fixed investment. The 2008 Wenchuan Earthquake is selected as a case study to illustrate the model, and three scenarios are constructed: S0 (no disaster occurs), S1 (disaster occurs with reconstruction investment) and S2 (disaster occurs without reconstruction investment). S0 is taken as business as usual, and the differences between S1 and S0 and that between S2 and S0 can be interpreted as economic losses including reconstruction and excluding reconstruction, respectively. The study showed that output from S1 is found to be closer to real data than that from S2. Economic loss under S2 is roughly 1.5 times that under S1. The gap in the economic aggregate between S1 and S0 is reduced to 3% at the end of government-led reconstruction activity, a level that should take another four years to achieve under S2.

  13. Exploring the interaction of Azure dyes with t-RNA by hybrid spectroscopic and computational approaches and its applications toward human lung cancer cell line.

    Science.gov (United States)

    Rajan, Dhanya; Ilanchelian, Malaichamy

    2018-03-01

    In the present study, in depth characterization of binding aspects of Azure A (AZA) and Azure B (AZB) with transfer Ribonucleic acid (t-RNA) from Escherichia coli (E.coli) is investigated using spectroscopic techniques. The absorbance and fluorescence properties of these dyes have been remarkably changed upon binding with t-RNA. Significant changes in the absorption maxima of the dyes evidence the t-RNA induced metachromasy and the binding clearly revealed the high affinity of AZA and AZB to t-RNA. Strong emission polarization of the bound dyes and strong energy transfer from the guanine base pairs of t-RNA suggested intercalative binding interaction. The stoichiometry of AZA and AZB with t-RNA complexes are determined by the Benesi-Hildebrand plot from emission data. The negative values of free energy change indicated the involvement of hydrophobic forces and noncovalent interactions in the complexation of both the dyes with t-RNA. The 3-(4,5- dimethylthiazol-2-yl)-2,5-diphenyltetrazolium bromide (MTT) colorimetric assay in A-549 human lung cancer cell lines reveals that binding of t-RNA reduces the toxicity of AZA and AZB. The utility of the present work explores the potential binding applicability of these dyes to t-RNA for their development as effective therapeutic agents and its target at molecular level for the treatment of diseases like cancer. Copyright © 2018. Published by Elsevier B.V.

  14. FT-IR and FT-Raman, NMR and UV spectroscopic investigation and hybrid computational (HF and DFT) analysis on the molecular structure of mesitylene.

    Science.gov (United States)

    Kose, E; Atac, A; Karabacak, M; Nagabalasubramanian, P B; Asiri, A M; Periandy, S

    2013-12-01

    The spectroscopic properties of mesitylene were investigated by FT-IR, FT-Raman, UV, (1)H and (13)C NMR techniques. The geometrical parameters and energies have been obtained from density functional theory (DFT) B3LYP method and Hartree-Fock (HF) method with 6-311++G(d,p) and 6-311G(d,p) basis sets calculations. The geometry of the molecule was fully optimized, vibrational spectra were calculated and fundamental vibrations were assigned on the basis of the total energy distribution (TED) of the vibrational modes, calculated with scaled quantum mechanics (SQM) method and PQS program. Total and partial density of state (TDOS and PDOS) and also overlap population density of state (OPDOS) diagrams analysis were presented. (13)C and (1)H NMR chemical shifts were calculated by using the gauge-invariant atomic orbital (GIAO) method. The electronic properties, such as excitation energies, oscillator strength, wavelengths, HOMO and LUMO energies, were performed by time-dependent density functional theory (TD-DFT) results complements with the experimental findings. The results of the calculations were applied to simulate spectra of the title compound, which show excellent agreement with observed spectra. Besides, frontier molecular orbitals (FMO), molecular electrostatic potential (MEP) and thermodynamic properties were performed. Reduced density gradient (RDG) of the mesitylene was also given to investigate interactions of the molecule. Copyright © 2013 Elsevier B.V. All rights reserved.

  15. Towards passive brain-computer interfaces: applying brain-computer interface technology to human-machine systems in general.

    Science.gov (United States)

    Zander, Thorsten O; Kothe, Christian

    2011-04-01

    Cognitive monitoring is an approach utilizing realtime brain signal decoding (RBSD) for gaining information on the ongoing cognitive user state. In recent decades this approach has brought valuable insight into the cognition of an interacting human. Automated RBSD can be used to set up a brain-computer interface (BCI) providing a novel input modality for technical systems solely based on brain activity. In BCIs the user usually sends voluntary and directed commands to control the connected computer system or to communicate through it. In this paper we propose an extension of this approach by fusing BCI technology with cognitive monitoring, providing valuable information about the users' intentions, situational interpretations and emotional states to the technical system. We call this approach passive BCI. In the following we give an overview of studies which utilize passive BCI, as well as other novel types of applications resulting from BCI technology. We especially focus on applications for healthy users, and the specific requirements and demands of this user group. Since the presented approach of combining cognitive monitoring with BCI technology is very similar to the concept of BCIs itself we propose a unifying categorization of BCI-based applications, including the novel approach of passive BCI.

  16. Spectroscopic classification of transients

    DEFF Research Database (Denmark)

    Stritzinger, M. D.; Fraser, M.; Hummelmose, N. N.

    2017-01-01

    We report the spectroscopic classification of several transients based on observations taken with the Nordic Optical Telescope (NOT) equipped with ALFOSC, over the nights 23-25 August 2017.......We report the spectroscopic classification of several transients based on observations taken with the Nordic Optical Telescope (NOT) equipped with ALFOSC, over the nights 23-25 August 2017....

  17. Generalized versus patient-specific inflow boundary conditions in computational fluid dynamics simulations of cerebral aneurysmal hemodynamics.

    Science.gov (United States)

    Jansen, I G H; Schneiders, J J; Potters, W V; van Ooij, P; van den Berg, R; van Bavel, E; Marquering, H A; Majoie, C B L M

    2014-08-01

    Attempts have been made to associate intracranial aneurysmal hemodynamics with aneurysm growth and rupture status. Hemodynamics in aneurysms is traditionally determined with computational fluid dynamics by using generalized inflow boundary conditions in a parent artery. Recently, patient-specific inflow boundary conditions are being implemented more frequently. Our purpose was to compare intracranial aneurysm hemodynamics based on generalized versus patient-specific inflow boundary conditions. For 36 patients, geometric models of aneurysms were determined by using 3D rotational angiography. 2D phase-contrast MR imaging velocity measurements of the parent artery were performed. Computational fluid dynamics simulations were performed twice: once by using patient-specific phase-contrast MR imaging velocity profiles and once by using generalized Womersley profiles as inflow boundary conditions. Resulting mean and maximum wall shear stress and oscillatory shear index values were analyzed, and hemodynamic characteristics were qualitatively compared. Quantitative analysis showed statistically significant differences for mean and maximum wall shear stress values between both inflow boundary conditions (P computational fluid dynamics results in different wall shear stress magnitudes and hemodynamic characteristics. Generalized inflow boundary conditions result in more vortices and inflow jet instabilities. This study emphasizes the necessity of patient-specific inflow boundary conditions for calculation of hemodynamics in cerebral aneurysms by using computational fluid dynamics techniques. © 2014 by American Journal of Neuroradiology.

  18. Effects of Computer-Based Diagnostic Instruction and Non-Diagnostic Instruction on Laboratory Achievement in General Science.

    Science.gov (United States)

    McKenzie, Danny L.; Karnau, Sally A.

    The effects of computer-based diagnostic testing on the laboratory achievement of 91 preservice elementary teachers were assessed. These teachers were enrolled in one of four laboratory sections of a general science course. Intact classes were randomly assigned to one of two treatment groups. All students completed the same laboratory activities…

  19. A general method for computing the total solar radiation force on complex spacecraft structures

    Science.gov (United States)

    Chan, F. K.

    1981-01-01

    The method circumvents many of the existing difficulties in computational logic presently encountered in the direct analytical or numerical evaluation of the appropriate surface integral. It may be applied to complex spacecraft structures for computing the total force arising from either specular or diffuse reflection or even from non-Lambertian reflection and re-radiation.

  20. CHEMEX; Understanding and Solving Problems in Chemistry. A Computer-Assisted Instruction Program for General Chemistry.

    Science.gov (United States)

    Lower, Stephen K.

    A brief overview of CHEMEX--a problem-solving, tutorial style computer-assisted instructional course--is provided and sample problems are offered. In CHEMEX, students receive problems in advance and attempt to solve them before moving through the computer program, which assists them in overcoming difficulties and serves as a review mechanism.…

  1. Synthesis, spectroscopic (FT-IR, FT-Raman, UV and NMR) and computational studies on 3t-pentyl-2r,6c-diphenylpiperidin-4-one semicarbazone.

    Science.gov (United States)

    Arockia doss, M; Savithiri, S; Rajarajan, G; Thanikachalam, V; Saleem, H

    2015-09-05

    The structural and spectroscopic studies of 3t-pentyl-2r,6c-diphenylpiperidin-4-one semicarbazone (PDPOSC) were made by adopting B3LYP/HF levels theory using 6-311++G(d,p) basis set. The FT-IR and Raman spectra were recorded in solid phase, the fundamental vibrations were assigned on the basis of the total energy distribution (TED) of the vibrational modes, calculated with scaled quantum mechanics (SQM) method and PQS program. DFT method indicates that B3LYP is superior to HF method for molecular vibrational analysis. UV-vis spectrum of the compound was recorded in different solvents in the region of 200-800 nm and the electronic properties such as excitation energies, oscillator strength, wavelengths, HOMO and LUMO energies were evaluated by time-dependent DFT (TD-DFT) approach. The polarizability and first order hyperpolarizability of the title molecule were calculated and interpreted. The hyperconjugative interaction energy (E((2))) and electron densities of donor (i) and acceptor (j) bonds were calculated using NBO analysis. In addition, MEP and atomic charges of carbon, nitrogen and oxygen were calculated using B3LYP/6-311++G(d,p) level theory. Moreover, thermodynamic properties of the title compound were calculated by B3LYP/HF, levels using 6-311++G(d,p) basis set. The (1)H and (13)C nuclear magnetic resonance (NMR) chemical shifts of the molecule were calculated by the gauge independent atomic orbital (GIAO) method and compared with experimental results. Copyright © 2015 Elsevier B.V. All rights reserved.

  2. Computer templates in chronic disease management: ethnographic case study in general practice

    Science.gov (United States)

    Swinglehurst, Deborah; Greenhalgh, Trisha; Roberts, Celia

    2012-01-01

    Objective To investigate how electronic templates shape, enable and constrain consultations about chronic diseases. Design Ethnographic case study, combining field notes, video-recording, screen capture with a microanalysis of talk, body language and data entry—an approach called linguistic ethnography. Setting Two general practices in England. Participants and methods Ethnographic observation of administrative areas and 36 nurse-led consultations was done. Twenty-four consultations were directly observed and 12 consultations were video-recorded alongside computer screen capture. Consultations were transcribed using conversation analysis conventions, with notes on body language and the electronic record. The analysis involved repeated rounds of viewing video, annotating field notes, transcription and microanalysis to identify themes. The data was interpreted using discourse analysis, with attention to the sociotechnical theory. Results Consultations centred explicitly or implicitly on evidence-based protocols inscribed in templates. Templates did not simply identify tasks for completion, but contributed to defining what chronic diseases were, how care was being delivered and what it meant to be a patient or professional in this context. Patients’ stories morphed into data bytes; the particular became generalised; the complex was made discrete, simple and manageable; and uncertainty became categorised and contained. Many consultations resembled bureaucratic encounters, primarily oriented to completing data fields. We identified a tension, sharpened by the template, between different framings of the patient—as ‘individual’ or as ‘one of a population’. Some clinicians overcame this tension, responding creatively to prompts within a dialogue constructed around the patient's narrative. Conclusions Despite their widespread implementation, little previous research has examined how templates are actually used in practice. Templates do not simply document the

  3. General, Interactive Computer Program for the Solution of the Schrodinger Equation

    Science.gov (United States)

    Griffin, Donald C.; McGhie, James B.

    1973-01-01

    Discusses an interactive computer algorithm which allows beginning students to solve one- and three-dimensional quantum problems. Included is an example of the Thomas-Fermi-Dirac central field approximation. (CC)

  4. Simulating electric field interactions with polar molecules using spectroscopic databases.

    Science.gov (United States)

    Owens, Alec; Zak, Emil J; Chubb, Katy L; Yurchenko, Sergei N; Tennyson, Jonathan; Yachmenev, Andrey

    2017-03-24

    Ro-vibrational Stark-associated phenomena of small polyatomic molecules are modelled using extensive spectroscopic data generated as part of the ExoMol project. The external field Hamiltonian is built from the computed ro-vibrational line list of the molecule in question. The Hamiltonian we propose is general and suitable for any polar molecule in the presence of an electric field. By exploiting precomputed data, the often prohibitively expensive computations associated with high accuracy simulations of molecule-field interactions are avoided. Applications to strong terahertz field-induced ro-vibrational dynamics of PH 3 and NH 3 , and spontaneous emission data for optoelectrical Sisyphus cooling of H 2 CO and CH 3 Cl are discussed.

  5. Supramolecular architecture of 5-bromo-7-methoxy-1-methyl-1H-benzoimidazole.3H2O: Synthesis, spectroscopic investigations, DFT computation, MD simulations and docking studies

    Science.gov (United States)

    Murthy, P. Krishna; Smitha, M.; Sheena Mary, Y.; Armaković, Stevan; Armaković, Sanja J.; Rao, R. Sreenivasa; Suchetan, P. A.; Giri, L.; Pavithran, Rani; Van Alsenoy, C.

    2017-12-01

    Crystal and molecular structure of newly synthesized compound 5-bromo-7-methoxy-1-methyl-1H-benzoimidazole (BMMBI) has been authenticated by single crystal X-ray diffraction, FT-IR, FT-Raman, 1H NMR, 13C NMR and UV-Visible spectroscopic techniques; compile both experimental and theoretical results which are performed by DFT/B3LYP/6-311++G(d,p) method at ground state in gas phase. Visualize nature and type of intermolecular interactions and crucial role of these interactions in supra-molecular architecture has been investigated by use of a set of graphical tools 3D-Hirshfeld surfaces and 2D-fingerprint plots analysis. The title compound stabilized by strong intermolecular hydrogen bonds N⋯Hsbnd O and O⋯Hsbnd O, which are envisaged by dark red spots on dnorm mapped surfaces and weak Br⋯Br contacts envisaged by red spot on dnorm mapped surface. The detailed fundamental vibrational assignments of wavenumbers were aid by with help of Potential Energy distribution (PED) analysis by using GAR2PED program and shows good agreement with experimental values. Besides frontier orbitals analysis, global reactivity descriptors, natural bond orbitals and Mullikan charges analysis were performed by same basic set at ground state in gas phase. Potential reactive sites of the title compound have been identified by ALIE, Fukui functions and MEP, which are mapped to the electron density surfaces. Stability of BMMBI have been investigated from autoxidation process and pronounced interaction with water (hydrolysis) by using bond dissociation energies (BDE) and radial distribution functions (RDF), respectively after MD simulations. In order to identify molecule's most important reactive spots we have used a combination of DFT calculations and MD simulations. Reactivity study encompassed calculations of a set of quantities such as: HOMO-LUMO gap, MEP and ALIE surfaces, Fukui functions, bond dissociation energies and radial distribution functions. To confirm the potential

  6. Spectroscopic investigation and computational analysis of charge transfer hydrogen bonded reaction between 3-aminoquinoline with chloranilic acid in 1:1 stoichiometric ratio

    Science.gov (United States)

    Al-Ahmary, Khairia M.; Alenezi, Maha S.; Habeeb, Moustafa M.

    2015-10-01

    Charge transfer hydrogen bonded reaction between the electron donor (proton acceptor) 3-aminoquinoline with the electron acceptor (proton donor) chloranilic acid (H2CA) has been investigated experimentally and theoretically. The experimental work included the application of UV-vis spectroscopy to identify the charge transfer band of the formed complex, its molecular composition as well as estimating its formation constants in different solvent included acetonitrile (AN), methanol (MeOH), ethanol (EtOH) and chloroform (CHL). It has been recorded the presence of new absorption bands in the range 500-550 nm attributing to the formed complex. The molecular composition of the HBCT complex was found to be 1:1 (donor:acceptor) in all studied solvents based on continuous variation and photometric titration methods. In addition, the calculated formation constants from Benesi-Hildebrand equation recorded high values, especially in chloroform referring to the formation of stable HBCT complex. Infrared spectroscopy has been applied for the solid complex where formation of charge and proton transfer was proven in it. Moreover, 1H and 13C NMR spectroscopies were used to characterize the formed complex where charge and proton transfers were reconfirmed. Computational analysis included the use of GAMESS computations as a package of ChemBio3D Ultr12 program were applied for energy minimization and estimation of the stabilization energy for the produced complex. Also, geometrical parameters (bond lengths and bond angles) of the formed HBCT complex were computed and analyzed. Furthermore, Mullikan atomic charges, molecular potential energy surface, HOMO and LUMO molecular orbitals as well as assignment of the electronic spectra of the formed complex were presented. A full agreement between experimental and computational analysis has been found especially in the existence of the charge and proton transfers and the assignment of HOMO and LUMO molecular orbitals in the formed complex as

  7. Tethered 1,2-Si-Group Migrations in Radical-Mediated Ring Enlargements of Cyclic Alkoxysilanes: An EPR Spectroscopic and Computational Investigation.

    Science.gov (United States)

    Walton, John C; Kanada, Ryutaro; Iwamoto, Takeaki; Shuto, Satoshi; Abe, Hiroshi

    2017-07-07

    5- to 6-member ring enlargements of 3-oxa-2-silacyclopentylmethyl to 4-oxa-3-silacyclohexyl radicals were investigated by EPR spectroscopy and QM computations of model indano-oxasilacyclopentane and oxasilinanyl compounds. Both experimental and computational evidence favored a mechanism via a concerted 1,2-migration of the "tethered" Si-group. Thus, the "forbidden" 1,2-Si-group migration from carbon to carbon becomes allowed when the Si-group is "tethered". The EPR data from 3-oxa-2-silacyclopentylmethyl radicals disclosed ground state conformations having semioccupied p-orbitals close to antiperiplanar with respect to their β-Si-C bonds, but indicated Si-hyperconjugation (β-silicon effect) was insignificant in radicals. Kinetic data was obtained by the steady state EPR method for ring enlargement of indano-3-oxa-2-silacyclopentylmethyl radicals. The scope of the novel rearrangement in terms of other ring types and sizes, as well as the analogous 1,2-migration of "tethered" C-centered groups, was explored computationally.

  8. Impact of a carbon tax on the Chilean economy: A computable general equilibrium analysis

    International Nuclear Information System (INIS)

    García Benavente, José Miguel

    2016-01-01

    In 2009, the government of Chile announced their official commitment to reduce national greenhouse gas emissions by 20% below a business-as-usual projection by 2020. Due to the fact that an effective way to reduce emissions is to implement a national carbon tax, the goal of this article is to quantify the value of a carbon tax that will allow the achievement of the emission reduction target and to assess its impact on the economy. The approach used in this work is to compare the economy before and after the implementation of the carbon tax by creating a static computable general equilibrium model of the Chilean economy. The model developed here disaggregates the economy in 23 industries and 23 commodities, and it uses four consumer agents (households, government, investment, and the rest of the world). By setting specific production and consumptions functions, the model can assess the variation in commodity prices, industrial production, and agent consumption, allowing a cross-sectoral analysis of the impact of the carbon tax. The benchmark of the economy, upon which the analysis is based, came from a social accounting matrix specially constructed for this model, based on the year 2010. The carbon tax was modeled as an ad valorem tax under two scenarios: tax on emissions from fossil fuels burned only by producers and tax on emissions from fossil fuels burned by producers and households. The abatement cost curve has shown that it is more cost-effective to tax only producers, rather than to tax both producers and households. This is due to the fact that when compared to the emission level observed in 2010, a 20% emission reduction will cause a loss in GDP of 2% and 2.3% respectively. Under the two scenarios, the tax value that could lead to that emission reduction is around 26 US dollars per ton of CO 2 -equivalent. The most affected productive sectors are oil refinery, transport, and electricity — having a contraction between 7% and 9%. Analyzing the electricity

  9. Spectroscopic Dosimeter Project

    Data.gov (United States)

    National Aeronautics and Space Administration — Analysis of Phase I test data demonstrates that the Photogenics Spectroscopic Dosimeter will detect neutron energies from 0.8 up to 600 MeV. The detector...

  10. Computational design of new molecular scaffolds for medicinal chemistry, part II: generalization of analog series-based scaffolds

    Science.gov (United States)

    Dimova, Dilyana; Stumpfe, Dagmar; Bajorath, Jürgen

    2018-01-01

    Aim: Extending and generalizing the computational concept of analog series-based (ASB) scaffolds. Materials & methods: Methodological modifications were introduced to further increase the coverage of analog series (ASs) and compounds by ASB scaffolds. From bioactive compounds, ASs were systematically extracted and second-generation ASB scaffolds isolated. Results: More than 20,000 second-generation ASB scaffolds with single or multiple substitution sites were extracted from active compounds, achieving more than 90% coverage of ASs. Conclusion: Generalization of the ASB scaffold approach has yielded a large knowledge base of scaffold-capturing compound series and target information. PMID:29379641

  11. Coping with Computer Viruses: General Discussion and Review of Symantec Anti-Virus for the Macintosh.

    Science.gov (United States)

    Primich, Tracy

    1992-01-01

    Discusses computer viruses that attack the Macintosh and describes Symantec AntiVirus for Macintosh (SAM), a commercial program designed to detect and eliminate viruses; sample screen displays are included. SAM is recommended for use in library settings as well as two public domain virus protection programs. (four references) (MES)

  12. The potential and limitations of opportunistic screening: data from a computer simulation of a general practice screening programme.

    OpenAIRE

    Norman, P; Fitter, M

    1991-01-01

    Given the continuing emphasis on preventive medicine in general practice, there is considerable interest in the relative effectiveness of different ways of inviting patients to attend for screening. Recently, opportunistic methods have been advocated as being particularly useful but these methods often fail to reach a high proportion of the target population. Many patients do not consult and when they do they are not always invited to attend for screening. In this study a computer simulation ...

  13. Government social assistance transfers, income inequality and poverty in South Africa: a Computable General Equilibrium (CGE) - Microsimulation (MS) Model

    OpenAIRE

    Gomo, Charity

    2015-01-01

    Although social assistance transfers have grown at a faster pace in recent years after independence in South Africa, income inequality still remains one of the highest in the world. This thesis uses a top-down, bottom-up model which combines an econometrically-estimated microsimulation model of labor supply, a detailed tax-benefit module, and a computable general equilibrium model, in order to analyze the impact of government social assistance on income inequality and poverty in South Africa.

  14. Low Overhead Real-Time Computing With General Purpose Operating Systems

    National Research Council Canada - National Science Library

    Raymond, Michael

    2004-01-01

    .... In larger systems and more recently, general-purpose operating systems such as SGI IRIX and Linux are used for new projects because they already have multiprocessor and device driver support as well a large user base...

  15. The general deterrence of driving while intoxicated. Volume 1, System analysis and computer-based simulation

    Science.gov (United States)

    1978-01-01

    A system analysis was completed of the general deterrence of driving while intoxicated (DWI). Elements which influence DWI decisions were identified and interrelated in a system model; then, potential countermeasures which might be employed in DWI ge...

  16. On Computation of Generalized Derivatives of the Normal-Cone Mapping and Their Applications

    Czech Academy of Sciences Publication Activity Database

    Gfrerer, H.; Outrata, Jiří

    2016-01-01

    Roč. 41, č. 4 (2016), s. 1535-1556 ISSN 0364-765X R&D Projects: GA ČR GAP402/12/1309 Institutional support: RVO:67985556 Keywords : parameterized generalized equation * graphical derivative * regular coderivative * mathematical program with equilibrium constraints Subject RIV: BA - General Mathematics Impact factor: 1.157, year: 2016 http://library.utia.cas.cz/separaty/2016/MTR/outrata-0463357.pdf

  17. Accurate and fast path computation on large urban road networks: A general approach.

    Science.gov (United States)

    Song, Qing; Li, Meng; Li, Xiaolei

    2018-01-01

    Accurate and fast path computation is essential for applications such as onboard navigation systems and traffic network routing. While a number of heuristic algorithms have been developed in the past few years for faster path queries, the accuracy of them are always far below satisfying. In this paper, we first develop an agglomerative graph partitioning method for generating high balanced traverse distance partitions, and we constitute a three-level graph model based on the graph partition scheme for structuring the urban road network. Then, we propose a new hierarchical path computation algorithm, which benefits from the hierarchical graph model and utilizes a region pruning strategy to significantly reduce the search space without compromising the accuracy. Finally, we present a detailed experimental evaluation on the real urban road network of New York City, and the experimental results demonstrate the effectiveness of the proposed approach to generate optimal fast paths and to facilitate real-time routing applications.

  18. A Low-Power Scalable Stream Compute Accelerator for General Matrix Multiply (GEMM

    Directory of Open Access Journals (Sweden)

    Antony Savich

    2014-01-01

    play an important role in determining the performance of such applications. This paper proposes a novel efficient, highly scalable hardware accelerator that is of equivalent performance to a 2 GHz quad core PC but can be used in low-power applications targeting embedded systems requiring high performance computation. Power, performance, and resource consumption are demonstrated on a fully-functional prototype. The proposed hardware accelerator is 36× more energy efficient per unit of computation compared to state-of-the-art Xeon processor of equal vintage and is 14× more efficient as a stand-alone platform with equivalent performance. An important comparison between simulated system estimates and real system performance is carried out.

  19. General rigid motion correction for computed tomography imaging based on locally linear embedding

    Science.gov (United States)

    Chen, Mianyi; He, Peng; Feng, Peng; Liu, Baodong; Yang, Qingsong; Wei, Biao; Wang, Ge

    2018-02-01

    The patient motion can damage the quality of computed tomography images, which are typically acquired in cone-beam geometry. The rigid patient motion is characterized by six geometric parameters and are more challenging to correct than in fan-beam geometry. We extend our previous rigid patient motion correction method based on the principle of locally linear embedding (LLE) from fan-beam to cone-beam geometry and accelerate the computational procedure with the graphics processing unit (GPU)-based all scale tomographic reconstruction Antwerp toolbox. The major merit of our method is that we need neither fiducial markers nor motion-tracking devices. The numerical and experimental studies show that the LLE-based patient motion correction is capable of calibrating the six parameters of the patient motion simultaneously, reducing patient motion artifacts significantly.

  20. Synthesis, Hirshfeld surface analysis, laser damage threshold, third-order nonlinear optical property and DFT computation studies of Dichlorobis(DL-valine)zinc(II): A spectroscopic approach

    Science.gov (United States)

    Chitrambalam, S.; Manimaran, D.; Hubert Joe, I.; Rastogi, V. K.; Ul Hassan, Israr

    2018-01-01

    The organometallic crystal of Dichlorobis(DL-valine)zinc(II) was grown by solution growth method. The computed structural geometry, vibrational wavenumbers and UV-visible spectra were compared with experimental results. Hirshfeld surface map was used to locate electron density and the fingerprint plots percentages are responsible for the stabilization of intermolecular interactions in molecular crystal. The second-order hyperpolarizability value of the molecule was also calculated at density functional theory method. The surface resistance and third-order nonlinear optical property of the crystal were studied by laser induced surface damage threshold and Z-scan techniques, respectively using Nd:YAG laser with wavelength 532 nm. The open aperture result exhibits the reverse saturation absorption, which indicate that this material has potential candidate for optical limiting and optoelectronic applications.

  1. Circus, software for computation of flow induced vibrations in piping system. General purpose

    International Nuclear Information System (INIS)

    Seligmann, D.

    1996-11-01

    This paper is a presentation of the code CIRCUS version 2. CIRCUS deals with the hydraulic, acoustic and vibratory behaviour of piping systems under acoustic loads. CIRCUS first computes permanent mean-flow, and associated acoustic loads. It then determines the acoustic and vibration response along the piping system. The CIRCUS software is used at EDF to check the design of piping system and to investigate solutions in case of damage or troubleshooting. (author)

  2. A Comprehensive Toolset for General-Purpose Private Computing and Outsourcing

    Science.gov (United States)

    2016-12-08

    available techniques focused on rather narrow domains such as integer-based arithmetic , keyword search over encrypted data, or 1 DISTRIBUTION A: Distribution...used in practice is their complexity and overhead. Recent progress in the performance of secure multi-party computation techniques, however, demonstrated...on securely handling private data almost entirely focused on integer operations. Secure and efficient implementations of integer arithmetic could also

  3. Using Computational Chemistry Activities to Promote Learning and Retention in a Secondary School General Chemistry Setting

    Science.gov (United States)

    Ochterski, Joseph W.

    2014-01-01

    This article describes the results of using state-of-the-art, research-quality software as a learning tool in a general chemistry secondary school classroom setting. I present three activities designed to introduce fundamental chemical concepts regarding molecular shape and atomic orbitals to students with little background in chemistry, such as…

  4. Lagrangian viscoelastic flow computations using a generalized molecular stress function model

    DEFF Research Database (Denmark)

    Rasmussen, Henrik K.

    2002-01-01

    –Sawyers fluid to a fluid described by a generalized molecular stress function (MSF) model allowing the use of dissipative convective constraint release in the constitutive equation. The convergence of the method is demonstrated on the axis-symmetric problem of the inflation of a polymeric membrane only...

  5. A technique for integrating remote minicomputers into a general computer's file system

    CERN Document Server

    Russell, R D

    1976-01-01

    This paper describes a simple technique for interfacing remote minicomputers used for real-time data acquisition into the file system of a central computer. Developed as part of the ORION system at CERN, this 'File Manager' subsystem enables a program in the minicomputer to access and manipulate files of any type as if they resided on a storage device attached to the minicomputer. Yet, completely transparent to the program, the files are accessed from disks on the central system via high-speed data links, with response times comparable to local storage devices. (6 refs).

  6. The role in thanatogenesis of generalized brain edema in ischemic cerebral infarction (computer-morphometric research

    Directory of Open Access Journals (Sweden)

    E. A. Dyadyk

    2012-12-01

    Full Text Available This work presents the results of computer-morphometric study of perivascular and pericellular free (oedematous spaces in brain cortex at death from the ischemic cerebral infarction and from reasons unconnected directly with cerebral pathology. It was revealed, that the mean area of perivascular spaces (vasogenic edema index at brain infarction in 13 times exceeds such at extracerebral pathology, and mean area of pericellular spaces (cytotoxic edema index – almost in 12 times, but also it substantially differs on the degree of variation (in 2,5 times higher, than area of perivascular spaces.

  7. A general-purpose computer program for studying ultrasonic beam patterns generated with acoustic lenses

    Science.gov (United States)

    Roberti, Dino; Ludwig, Reinhold; Looft, Fred J.

    1988-03-01

    A 3-D computer model of a piston radiator with lenses for focusing and defocusing is presented. To achieve high-resolution imaging, the frequency of the transmitted and received ultrasound must be as high as 10 MHz. Current ultrasonic transducers produce an extremely narrow beam at these high frequencies and thus are not appropriate for imaging schemes such as synthetic-aperture focus techniques (SAFT). Consequently, a numerical analysis program has been developed to determine field intensity patterns that are radiated from ultrasonic transducers with lenses. Lens shapes are described and the field intensities are numerically predicted and compared with experimental results.

  8. Test-retest reliability of computer-based video analysis of general movements in healthy term-born infants.

    Science.gov (United States)

    Valle, Susanne Collier; Støen, Ragnhild; Sæther, Rannei; Jensenius, Alexander Refsum; Adde, Lars

    2015-10-01

    A computer-based video analysis has recently been presented for quantitative assessment of general movements (GMs). This method's test-retest reliability, however, has not yet been evaluated. The aim of the current study was to evaluate the test-retest reliability of computer-based video analysis of GMs, and to explore the association between computer-based video analysis and the temporal organization of fidgety movements (FMs). Test-retest reliability study. 75 healthy, term-born infants were recorded twice the same day during the FMs period using a standardized video set-up. The computer-based movement variables "quantity of motion mean" (Qmean), "quantity of motion standard deviation" (QSD) and "centroid of motion standard deviation" (CSD) were analyzed, reflecting the amount of motion and the variability of the spatial center of motion of the infant, respectively. In addition, the association between the variable CSD and the temporal organization of FMs was explored. Intraclass correlation coefficients (ICC 1.1 and ICC 3.1) were calculated to assess test-retest reliability. The ICC values for the variables CSD, Qmean and QSD were 0.80, 0.80 and 0.86 for ICC (1.1), respectively; and 0.80, 0.86 and 0.90 for ICC (3.1), respectively. There were significantly lower CSD values in the recordings with continual FMs compared to the recordings with intermittent FMs (ptest-retest reliability of computer-based video analysis of GMs, and a significant association between our computer-based video analysis and the temporal organization of FMs. Copyright © 2015 Elsevier Ireland Ltd. All rights reserved.

  9. Importance sampling with imperfect cloning for the computation of generalized Lyapunov exponents

    Science.gov (United States)

    Anteneodo, Celia; Camargo, Sabrina; Vallejos, Raúl O.

    2017-12-01

    We revisit the numerical calculation of generalized Lyapunov exponents, L (q ) , in deterministic dynamical systems. The standard method consists of adding noise to the dynamics in order to use importance sampling algorithms. Then L (q ) is obtained by taking the limit noise-amplitude → 0 after the calculation. We focus on a particular method that involves periodic cloning and pruning of a set of trajectories. However, instead of considering a noisy dynamics, we implement an imperfect (noisy) cloning. This alternative method is compared with the standard one and, when possible, with analytical results. As a workbench we use the asymmetric tent map, the standard map, and a system of coupled symplectic maps. The general conclusion of this study is that the imperfect-cloning method performs as well as the standard one, with the advantage of preserving the deterministic dynamics.

  10. Implications of the Biofuels Boom for the Global Livestock Industry: A Computable General Equilibrium Analysis

    OpenAIRE

    Taheripour, Farzad; Hertel, Thomas W.; Tyner, Wallace E.

    2009-01-01

    In this paper, we offer a general equilibrium analysis of the impacts of US and EU biofuel mandates for the global livestock sector. Our simulation boosts biofuel production in the US and EU from 2006 levels to mandated 2015 levels. We show that mandates will encourage crop production in both biofuel and non biofuel producing regions, while reducing livestock and livestock production in most regions of the world. The non-ruminant industry curtails its production more than other livestock indu...

  11. General-purpose computer networks and resource sharing in ERDA. Volume 3. Remote resource-sharing experience and findings

    Energy Technology Data Exchange (ETDEWEB)

    1977-07-15

    The investigation focused on heterogeneous networks in which a variety of dissimilar computers and operating systems were interconnected nationwide. Homogeneous networks, such as MFE net and SACNET, were not considered since they could not be used for general purpose resource sharing. Issues of privacy and security are of concern in any network activity. However, consideration of privacy and security of sensitive data arise to a much lesser degree in unclassified scientific research than in areas involving personal or proprietary information. Therefore, the existing mechanisms at individual sites for protecting sensitive data were relied on, and no new protection mechanisms to prevent infringement of privacy and security were attempted. Further development of ERDA networking will need to incorporate additional mechanisms to prevent infringement of privacy. The investigation itself furnishes an excellent example of computational resource sharing through a heterogeneous network. More than twenty persons, representing seven ERDA computing sites, made extensive use of both ERDA and non-ERDA computers in coordinating, compiling, and formatting the data which constitute the bulk of this report. Volume 3 analyzes the benefits and barriers encountered in actual resource sharing experience, and provides case histories of typical applications.

  12. An Estimate of the Global Ocean Transit Time Distribution Computed With an Eddy Rich General Circulation Model

    Science.gov (United States)

    Bryan, F. O.; Maltrud, M.; Peacock, S.; Lindsay, K.

    2008-12-01

    Transit time distributions (TTDs), or age spectra, provide a powerful conceptual framework for evaluating and interpreting the advective-diffusive transport properties of geophysical flows. Most calculations and practical applications of TTDs to date have considered only the case of steady circulations with parameterized turbulent mixing. We have computed the first decades of the global ocean TTD for the unsteady, but statistically stationary, flow using an ensemble of impulse boundary propagators in an eddy-rich general ciculation model. In this presentation we will provide an overview of the geographical and temporal structure of the computed TTD, consider the convergence properties of the TTD as a function of ensemble size, space-time coarsening, and lag time, and consider the utility of TTDs as a metric for testing eddy mixing parameterizations in coarse resolution models.

  13. ACUTRI a computer code for assessing doses to the general public due to acute tritium releases

    CERN Document Server

    Yokoyama, S; Noguchi, H; Ryufuku, S; Sasaki, T

    2002-01-01

    Tritium, which is used as a fuel of a D-T burning fusion reactor, is the most important radionuclide for the safety assessment of a nuclear fusion experimental reactor such as ITER. Thus, a computer code, ACUTRI, which calculates the radiological impact of tritium released accidentally to the atmosphere, has been developed, aiming to be of use in a discussion of licensing of a fusion experimental reactor and an environmental safety evaluation method in Japan. ACUTRI calculates an individual tritium dose based on transfer models specific to tritium in the environment and ICRP dose models. In this calculation it is also possible to analyze statistically on meteorology in the same way as a conventional dose assessment method according to the meteorological guide of the Nuclear Safety Commission of Japan. A Gaussian plume model is used for calculating the atmospheric dispersion of tritium gas (HT) and/or tritiated water (HTO). The environmental pathway model in ACUTRI considers the following internal exposures: i...

  14. Computer models of bacterial cells: from generalized coarsegrained to genome-specific modular models

    International Nuclear Information System (INIS)

    Nikolaev, Evgeni V; Atlas, Jordan C; Shuler, Michael L

    2006-01-01

    We discuss a modular modelling framework to rapidly develop mathematical models of bacterial cells that would explicitly link genomic details to cell physiology and population response. An initial step in this approach is the development of a coarse-grained model, describing pseudo-chemical interactions between lumped species. A hybrid model of interest can then be constructed by embedding genome-specific detail for a particular cellular subsystem (e.g. central metabolism), called here a module, into the coarse-grained model. Specifically, a new strategy for sensitivity analysis of the cell division limit cycle is introduced to identify which pseudo-molecular processes should be delumped to implement a particular biological function in a growing cell (e.g. ethanol overproduction or pathogen viability). To illustrate the modeling principles and highlight computational challenges, the Cornell coarsegrained model of Escherichia coli B/r-A is used to benchmark the proposed framework

  15. A contribution to the physically and geometrically nonlinear computer analysis of general reinforced concrete shells

    International Nuclear Information System (INIS)

    Zahlten, W.

    1990-02-01

    Starting from a Kirchhoff-Love type shell theory of finite rotations a layered shell element for reinforced concrete is developed. The plastic-fracturing theory due to Bazant/Kim is used to describe the uncracked concrete. Tension cracking is controlled by a principle tensile stress criterion. An elasto-plastic law with kinematic hardening models the reinforcing steel. The tension stiffening concept of Gilbert/Warner allows an averaged consideration of the concrete between cracks. By discretization of the displacement field the element matrices are obtained which are derived via tensor notation. The nonlinear structural response is computed by incremental-iterative path-tracing algorithms. The range of applicability of the model is finally be proven by several examples with time-invariant and time-dependent loading. (orig.) [de

  16. General method and thermodynamic tables for computation of equilibrium composition and temperature of chemical reactions

    Science.gov (United States)

    Huff, Vearl N; Gordon, Sanford; Morrell, Virginia E

    1951-01-01

    A rapidly convergent successive approximation process is described that simultaneously determines both composition and temperature resulting from a chemical reaction. This method is suitable for use with any set of reactants over the complete range of mixture ratios as long as the products of reaction are ideal gases. An approximate treatment of limited amounts of liquids and solids is also included. This method is particularly suited to problems having a large number of products of reaction and to problems that require determination of such properties as specific heat or velocity of sound of a dissociating mixture. The method presented is applicable to a wide variety of problems that include (1) combustion at constant pressure or volume; and (2) isentropic expansion to an assigned pressure, temperature, or Mach number. Tables of thermodynamic functions needed with this method are included for 42 substances for convenience in numerical computations.

  17. ALAM/CLAM and some applications of computer algebra systems to problems in general relativity

    International Nuclear Information System (INIS)

    Russell-Clark, R.A.

    1973-01-01

    This paper is divided into three parts. Part A presents a historical survey of the development of the system, a brief description of its features and, finally, a critical assessment. ALAM and CLAM have been used in many problems in General Relativity; the vast majority of these belong to a set of standard calculations termed ''metric applications''. However, four large non-standard applications have been attempted successfully and these are described in Part B. CAMAL is the only other system which has been used extensively for work in relativity. CAMAL has played an important role in two research projects and details of these are given in Part C

  18. User's guide for BAYES: a general-purpose computer code for fitting a functional form to experimental data

    International Nuclear Information System (INIS)

    Larson, N.M.

    1982-08-01

    This report is intended as a user's manual for a general-purpose computer program BAYES to solve Bayes equations for updating parameter values, uncertainties, and correlations. Bayes equations are derived from Bayes theorem, using linearity and normality assumptions. The method of solution is described, and details are given for adapting the code for a specific purpose. Numerous examples are given, including problem description and solution method, FORTRAN coding, and sample input and output. A companion code LEAST, which solves the usual least-squares equations rather than Bayes equations but which encourages nondiagonal data weighting, is also described

  19. Human-computer interaction reflected in the design of user interfaces for general practitioners.

    Science.gov (United States)

    Stoicu-Tivadar, Lacramioara; Stoicu-Tivadar, Vasile

    2006-01-01

    To address the problem of properly built health information systems in general practice as an important issue for their approval and use in clinical practice. We present how a national general practitioner (GP) network was built, put in practice and several results of its activity seen from the clinician's and the software application team's points of view. We used a multi-level incremental development appropriate for the conditions of the required information system. After the development of the first version of the software components (based on rapid prototyping) of the sentinel network, a questionnaire addressed the needs and improvements required by the health professionals. Based on the answers, the functionality of the system and the interface were improved regarding the real needs expressed by the end-users. The network is functional and the collected data from the network are being processed using statistical methods. The academic software team developed a GP application that is well received by the GPs in the network, as resulted from the survey and discussions during the training period. As an added confirmation, several GPs outside the network enrolled after seeing the software at work. Another confirmation that we did a good job was that after the final presentation of the results of the project a representative from the Romanian Society for Cardiology expressed the wish of this society to access the data yielded by the network.

  20. On the computation of the higher-order statistics of the channel capacity over generalized fading channels

    KAUST Repository

    Yilmaz, Ferkan

    2012-12-01

    The higher-order statistics (HOS) of the channel capacity μn=E[logn (1+γ end)], where n ∈ N denotes the order of the statistics, has received relatively little attention in the literature, due in part to the intractability of its analysis. In this letter, we propose a novel and unified analysis, which is based on the moment generating function (MGF) technique, to exactly compute the HOS of the channel capacity. More precisely, our mathematical formalism can be readily applied to maximal-ratio-combining (MRC) receivers operating in generalized fading environments. The mathematical formalism is illustrated by some numerical examples focusing on the correlated generalized fading environments. © 2012 IEEE.

  1. Computational integration of homolog and pathway gene module expression reveals general stemness signatures.

    Directory of Open Access Journals (Sweden)

    Martina Koeva

    Full Text Available The stemness hypothesis states that all stem cells use common mechanisms to regulate self-renewal and multi-lineage potential. However, gene expression meta-analyses at the single gene level have failed to identify a significant number of genes selectively expressed by a broad range of stem cell types. We hypothesized that stemness may be regulated by modules of homologs. While the expression of any single gene within a module may vary from one stem cell type to the next, it is possible that the expression of the module as a whole is required so that the expression of different, yet functionally-synonymous, homologs is needed in different stem cells. Thus, we developed a computational method to test for stem cell-specific gene expression patterns from a comprehensive collection of 49 murine datasets covering 12 different stem cell types. We identified 40 individual genes and 224 stemness modules with reproducible and specific up-regulation across multiple stem cell types. The stemness modules included families regulating chromatin remodeling, DNA repair, and Wnt signaling. Strikingly, the majority of modules represent evolutionarily related homologs. Moreover, a score based on the discovered modules could accurately distinguish stem cell-like populations from other cell types in both normal and cancer tissues. This scoring system revealed that both mouse and human metastatic populations exhibit higher stemness indices than non-metastatic populations, providing further evidence for a stem cell-driven component underlying the transformation to metastatic disease.

  2. STARS: A general-purpose finite element computer program for analysis of engineering structures

    Science.gov (United States)

    Gupta, K. K.

    1984-01-01

    STARS (Structural Analysis Routines) is primarily an interactive, graphics-oriented, finite-element computer program for analyzing the static, stability, free vibration, and dynamic responses of damped and undamped structures, including rotating systems. The element library consists of one-dimensional (1-D) line elements, two-dimensional (2-D) triangular and quadrilateral shell elements, and three-dimensional (3-D) tetrahedral and hexahedral solid elements. These elements enable the solution of structural problems that include truss, beam, space frame, plane, plate, shell, and solid structures, or any combination thereof. Zero, finite, and interdependent deflection boundary conditions can be implemented by the program. The associated dynamic response analysis capability provides for initial deformation and velocity inputs, whereas the transient excitation may be either forces or accelerations. An effective in-core or out-of-core solution strategy is automatically employed by the program, depending on the size of the problem. Data input may be at random within a data set, and the program offers certain automatic data-generation features. Input data are formatted as an optimal combination of free and fixed formats. Interactive graphics capabilities enable convenient display of nodal deformations, mode shapes, and element stresses.

  3. Tools for Brain-Computer Interaction: a general concept for a hybrid BCI (hBCI

    Directory of Open Access Journals (Sweden)

    Gernot R. Mueller-Putz

    2011-11-01

    Full Text Available The aim of this work is to present the development of a hybrid Brain-Computer Interface (hBCI which combines existing input devices with a BCI. Thereby, the BCI should be available if the user wishes to extend the types of inputs available to an assistive technology system, but the user can also choose not to use the BCI at all; the BCI is active in the background. The hBCI might decide on the one hand which input channel(s offer the most reliable signal(s and switch between input channels to improve information transfer rate, usability, or other factors, or on the other hand fuse various input channels. One major goal therefore is to bring the BCI technology to a level where it can be used in a maximum number of scenarios in a simple way. To achieve this, it is of great importance that the hBCI is able to operate reliably for long periods, recognizing and adapting to changes as it does so. This goal is only possible if many different subsystems in the hBCI can work together. Since one research institute alone cannot provide such different functionality, collaboration between institutes is necessary. To allow for such a collaboration, a common software framework was investigated.

  4. China’s Rare Earths Supply Forecast in 2025: A Dynamic Computable General Equilibrium Analysis

    Directory of Open Access Journals (Sweden)

    Jianping Ge

    2016-09-01

    Full Text Available The supply of rare earths in China has been the focus of significant attention in recent years. Due to changes in regulatory policies and the development of strategic emerging industries, it is critical to investigate the scenario of rare earth supplies in 2025. To address this question, this paper constructed a dynamic computable equilibrium (DCGE model to forecast the production, domestic supply, and export of China’s rare earths in 2025. Based on our analysis, production will increase by 10.8%–12.6% and achieve 116,335–118,260 tons of rare-earth oxide (REO in 2025, based on recent extraction control during 2011–2016. Moreover, domestic supply and export will be 75,081–76,800 tons REO and 38,797–39,400 tons REO, respectively. The technological improvements on substitution and recycling will significantly decrease the supply and mining activities of rare earths. From a policy perspective, we found that the elimination of export regulations, including export quotas and export taxes, does have a negative impact on China’s future domestic supply of rare earths. The policy conflicts between the increase in investment in strategic emerging industries, and the increase in resource and environmental taxes on rare earths will also affect China’s rare earths supply in the future.

  5. A computational code for resolution of general compartment models applied to internal dosimetry

    International Nuclear Information System (INIS)

    Claro, Thiago R.; Todo, Alberto S.

    2011-01-01

    The dose resulting from internal contamination can be estimated with the use of biokinetic models combined with experimental results obtained from bio analysis and the knowledge of the incorporation time. The biokinetics models can be represented by a set of compartments expressing the transportation, retention and elimination of radionuclides from the body. The ICRP publications, number 66, 78 and 100, present compartmental models for the respiratory tract, gastrointestinal tract and for systemic distribution for an array of radionuclides of interest for the radiological protection. The objective of this work is to develop a computational code for designing, visualization and resolution of compartmental models of any nature. There are available four different techniques for the resolution of system of differential equations, including semi-analytical and numerical methods. The software was developed in C≠ programming, using a Microsoft Access database and XML standards for file exchange with other applications. Compartmental models for uranium, thorium and iodine radionuclides were generated for the validation of the CBT software. The models were subsequently solved by SSID software and the results compared with the values published in the issue 78 of ICRP. In all cases the system is in accordance with the values published by ICRP. (author)

  6. A computational code for resolution of general compartment models applied to internal dosimetry

    Energy Technology Data Exchange (ETDEWEB)

    Claro, Thiago R.; Todo, Alberto S., E-mail: claro@usp.br, E-mail: astodo@ipen.br [Instituto de Pesquisas Energeticas e Nucleares (IPEN/CNEN-SP), Sao Paulo, SP (Brazil)

    2011-07-01

    The dose resulting from internal contamination can be estimated with the use of biokinetic models combined with experimental results obtained from bio analysis and the knowledge of the incorporation time. The biokinetics models can be represented by a set of compartments expressing the transportation, retention and elimination of radionuclides from the body. The ICRP publications, number 66, 78 and 100, present compartmental models for the respiratory tract, gastrointestinal tract and for systemic distribution for an array of radionuclides of interest for the radiological protection. The objective of this work is to develop a computational code for designing, visualization and resolution of compartmental models of any nature. There are available four different techniques for the resolution of system of differential equations, including semi-analytical and numerical methods. The software was developed in C{ne} programming, using a Microsoft Access database and XML standards for file exchange with other applications. Compartmental models for uranium, thorium and iodine radionuclides were generated for the validation of the CBT software. The models were subsequently solved by SSID software and the results compared with the values published in the issue 78 of ICRP. In all cases the system is in accordance with the values published by ICRP. (author)

  7. ACUTRI: a computer code for assessing doses to the general public due to acute tritium releases

    Energy Technology Data Exchange (ETDEWEB)

    Yokoyama, Sumi; Noguchi, Hiroshi [Japan Atomic Energy Research Inst., Tokai, Ibaraki (Japan). Tokai Research Establishment; Ryufuku, Susumu; Sasaki, Toshihisa; Kurosawa, Naohiro [Visible Information Center, Inc., Tokai, Ibaraki (Japan)

    2002-11-01

    Tritium, which is used as a fuel of a D-T burning fusion reactor, is the most important radionuclide for the safety assessment of a nuclear fusion experimental reactor such as ITER. Thus, a computer code, ACUTRI, which calculates the radiological impact of tritium released accidentally to the atmosphere, has been developed, aiming to be of use in a discussion of licensing of a fusion experimental reactor and an environmental safety evaluation method in Japan. ACUTRI calculates an individual tritium dose based on transfer models specific to tritium in the environment and ICRP dose models. In this calculation it is also possible to analyze statistically on meteorology in the same way as a conventional dose assessment method according to the meteorological guide of the Nuclear Safety Commission of Japan. A Gaussian plume model is used for calculating the atmospheric dispersion of tritium gas (HT) and/or tritiated water (HTO). The environmental pathway model in ACUTRI considers the following internal exposures: inhalation from a primary plume (HT and/or HTO) released from the facilities and inhalation from a secondary plume (HTO) reemitted from the ground following deposition of HT and HTO. This report describes an outline of the ACUTRI code, a user guide and the results of test calculation. (author)

  8. COMPUTING

    CERN Document Server

    M. Kasemann

    Overview In autumn the main focus was to process and handle CRAFT data and to perform the Summer08 MC production. The operational aspects were well covered by regular Computing Shifts, experts on duty and Computing Run Coordination. At the Computing Resource Board (CRB) in October a model to account for service work at Tier 2s was approved. The computing resources for 2009 were reviewed for presentation at the C-RRB. The quarterly resource monitoring is continuing. Facilities/Infrastructure operations Operations during CRAFT data taking ran fine. This proved to be a very valuable experience for T0 workflows and operations. The transfers of custodial data to most T1s went smoothly. A first round of reprocessing started at the Tier-1 centers end of November; it will take about two weeks. The Computing Shifts procedure was tested full scale during this period and proved to be very efficient: 30 Computing Shifts Persons (CSP) and 10 Computing Resources Coordinators (CRC). The shift program for the shut down w...

  9. A combined experimental and computational study of 3-bromo-5-(2,5-difluorophenyl) pyridine and 3,5-bis(naphthalen-1-yl)pyridine: Insight into the synthesis, spectroscopic, single crystal XRD, electronic, nonlinear optical and biological properties

    Science.gov (United States)

    Ghiasuddin; Akram, Muhammad; Adeel, Muhammad; Khalid, Muhammad; Tahir, Muhammad Nawaz; Khan, Muhammad Usman; Asghar, Muhammad Adnan; Ullah, Malik Aman; Iqbal, Muhammad

    2018-05-01

    Carbon-carbon coupling play a vital role in the synthetic field of organic chemistry. Two novel pyridine derivatives: 3-bromo-5-(2,5-difluorophenyl)pyridine (1) and 3,5-bis(naphthalen-1-yl)pyridine (2) were synthesized via carbon-carbon coupling, characterized by XRD, spectroscopic techniques and also investigated by using density functional theory (DFT). XRD data and optimized DFT studies are found to be in good correspondence with each other. The UV-Vis analysis of compounds under study i.e. (1) and (2) was obtained by using "TD-DFT/B3LYP/6-311 + G(d,p)" level of theory to explain the vertical transitions. Calculated FT-IR and UV-Vis results are found to be in good agreement with experimental FT-IR and UV-Vis findings. Natural bond orbital (NBO) study was performed using B3LYP/6-311 + G(d,p) level to find the most stable molecular structure of the compounds. Frontier molecular orbital (FMO) analysis were performed at B3LYP/6-311 + G(d,p) level of theory, which indicates that the molecules might be bioactive. Moreover, the bioactivity of compounds (1) and (2) have been confirmed by the experimental activity in terms of zones of inhibition against bacteria and fungus. Chemical reactivity of compounds (1) and (2) was indicated by mapping molecular electrostatic potential (MEP) over the entire stabilized geometries of the compounds under study. The nonlinear optical properties were computed with B3LYP/6-311 + G(d,p) level of theory which are found greater than the value of urea due to conjugation effect. Two state model has been further employed to explain the nonlinear optical properties of compounds under investigation.

  10. Testing Propositions Derived from Twitter Studies: Generalization and Replication in Computational Social Science.

    Directory of Open Access Journals (Sweden)

    Hai Liang

    Full Text Available Replication is an essential requirement for scientific discovery. The current study aims to generalize and replicate 10 propositions made in previous Twitter studies using a representative dataset. Our findings suggest 6 out of 10 propositions could not be replicated due to the variations of data collection, analytic strategies employed, and inconsistent measurements. The study's contributions are twofold: First, it systematically summarized and assessed some important claims in the field, which can inform future studies. Second, it proposed a feasible approach to generating a random sample of Twitter users and its associated ego networks, which might serve as a solution for answering social-scientific questions at the individual level without accessing the complete data archive.

  11. Limits to high-speed simulations of spiking neural networks using general-purpose computers

    Directory of Open Access Journals (Sweden)

    Friedemann eZenke

    2014-09-01

    Full Text Available To understand how the central nervous system performs computations using recurrent neuronal circuitry, simulations have become an indispensable tool for theoretical neuroscience. To study neuronal circuits and their ability to self-organize, increasing attention has been directed towards synaptic plasticity. In particular spike-timing-dependent plasticity (STDP creates specific demands for simulations of spiking neural networks. On the one hand a high temporal resolution is required to capture the millisecond timescale of typical STDP windows. On the other hand network simulations have to evolve over hours up to days, to capture the timescale of long-term plasticity. To do this efficiently, fast simulation speed is the crucial ingredient rather than large neuron numbers. Using different medium-sized network models consisting of several thousands of neurons and off-the-shelf hardware, we compare the simulation speed of the simulators: Brian, NEST and Neuron as well as our own simulator Auryn. Our results show that real-time simulations of different plastic network models are possible in parallel simulations in which numerical precision is not a primary concern. Even so, the speed-up margin of parallelism is limited and boosting simulation speeds beyond one tenth of real-time is difficult. By profiling simulation code we show that the run times of typical plastic network simulations encounter a hard boundary. This limit is partly due to latencies in the inter-process communications and thus cannot be overcome by increased parallelism. Overall these results show that to study plasticity in medium-sized spiking neural networks, adequate simulation tools are readily available which run efficiently on small clusters. However, to run simulations substantially faster than real-time, special hardware is a prerequisite.

  12. ZERO-2 - a general purpose computer program for fluid-structure interaction problems

    International Nuclear Information System (INIS)

    Brusa, L.; Ciacci, R.; Greco, A.

    1983-01-01

    The objective of this paper is to present a description of the main features of the finite element code ZERO-2, which allows the static and dynamic analysis of axisymmetric structures with non symmetrical loads, taking into account dynamic fluid-structure interaction effects. The structure is assumed to have an elastic behaviour and the acoustic approximation is made for the fluid. The liquid is considered as compressible and sloshing effects may be taken into account. The structural displacement field, the fluid pressure distribution and the applied loads are expanded as a Fourier series to describe circumferential variations, so that the problem is reduced to the solution of decoupled equations for the amplitude for the harmonic terms. The structure may be composed of thin and thick elements characterized by different nodal degrees of freedom. The static analysis may be performed with thermal loads and distributed or concentrated froces on the structure. The dynamic loading may consist of distributed or concentrated forces on the structure, prescribed pressures on some part of the fluid surface, prescribed forces on the structure, prescribed pressures on some part of the fluid surface, prescribed nodal displacements and seismic ground acceleration. The seismic response may be computed taking into account multiple support excitations acting both on the structure and on the fluid. The dynamic equilibrium equations are solved by means of the modal superposition method and in the case of fluid-structure interaction problems, the normal modes of the coupled system are used. One of the major problems to be considered when using modal superposition method, is the choice of an appropriate number of modes to have accurate results. (orig./GL)

  13. COMPUTING

    CERN Multimedia

    I. Fisk

    2011-01-01

    Introduction CMS distributed computing system performed well during the 2011 start-up. The events in 2011 have more pile-up and are more complex than last year; this results in longer reconstruction times and harder events to simulate. Significant increases in computing capacity were delivered in April for all computing tiers, and the utilisation and load is close to the planning predictions. All computing centre tiers performed their expected functionalities. Heavy-Ion Programme The CMS Heavy-Ion Programme had a very strong showing at the Quark Matter conference. A large number of analyses were shown. The dedicated heavy-ion reconstruction facility at the Vanderbilt Tier-2 is still involved in some commissioning activities, but is available for processing and analysis. Facilities and Infrastructure Operations Facility and Infrastructure operations have been active with operations and several important deployment tasks. Facilities participated in the testing and deployment of WMAgent and WorkQueue+Request...

  14. COMPUTING

    CERN Multimedia

    M. Kasemann

    Overview During the past three months activities were focused on data operations, testing and re-enforcing shift and operational procedures for data production and transfer, MC production and on user support. Planning of the computing resources in view of the new LHC calendar in ongoing. Two new task forces were created for supporting the integration work: Site Commissioning, which develops tools helping distributed sites to monitor job and data workflows, and Analysis Support, collecting the user experience and feedback during analysis activities and developing tools to increase efficiency. The development plan for DMWM for 2009/2011 was developed at the beginning of the year, based on the requirements from the Physics, Computing and Offline groups (see Offline section). The Computing management meeting at FermiLab on February 19th and 20th was an excellent opportunity discussing the impact and for addressing issues and solutions to the main challenges facing CMS computing. The lack of manpower is particul...

  15. COMPUTING

    CERN Multimedia

    P. McBride

    The Computing Project is preparing for a busy year where the primary emphasis of the project moves towards steady operations. Following the very successful completion of Computing Software and Analysis challenge, CSA06, last fall, we have reorganized and established four groups in computing area: Commissioning, User Support, Facility/Infrastructure Operations and Data Operations. These groups work closely together with groups from the Offline Project in planning for data processing and operations. Monte Carlo production has continued since CSA06, with about 30M events produced each month to be used for HLT studies and physics validation. Monte Carlo production will continue throughout the year in the preparation of large samples for physics and detector studies ramping to 50 M events/month for CSA07. Commissioning of the full CMS computing system is a major goal for 2007. Site monitoring is an important commissioning component and work is ongoing to devise CMS specific tests to be included in Service Availa...

  16. Positron Emission Tomography Computed Tomography: A Guide for the General Radiologist.

    Science.gov (United States)

    Beadsmoore, Clare; Newman, David; MacIver, Duncan; Pawaroo, Davina

    2015-11-01

    Cancer remains a leading cause of death in Canada and worldwide. Whilst advances in anatomical imaging to detect and monitor malignant disease have continued over the last few decades, limitations remain. Functional imaging, such as positron emission tomography (PET), has improved the sensitivity and specificity in detecting malignant disease. In combination with computed tomography (CT), PET is now commonly used in the oncology setting and is an integral part of many cancer patients' pathways. Although initially the CT component of the study was purely for attenuation of the PET imaging and to provide anatomical coregistration, many centers now combine the PET study with a diagnostic quality contrast enhanced CT to provide one stop staging, thus refining the patient's pathway. The commonest tracer used in everyday practice is FDG (F18-fluorodeoxyglucose). There are many more tracers in routine clinical practice and those with emerging roles, such as 11C-choline, useful in the imaging of prostate cancer; 11C-methionine, useful in imaging brain tumours; C11-acetate, used in imaging hepatocellular carcinomas; 18F-FLT, which can be used as a marker of cellular proliferation in various malignancies; and F18-DOPA and various 68Ga-somatostatin analogues, used in patients with neuroendocrine tumours. In this article we concentrate on FDG PETCT as this is the most commonly available and widely utilised tracer now used to routinely stage a number of cancers. PETCT alters the stage in approximately one-third of patients compared to anatomical imaging alone. Increasingly, PETCT is being used to assess early metabolic response to treatment. Metabolic response can be seen much earlier than a change in the size/volume of the disease which is measured by standard CT imaging. This can aid treatment decisions in both in terms of modifying therapy and in addition to providing important prognostic information. Furthermore, it is helpful in patients with distorted anatomy from surgery

  17. Numerical computation of gravitational field of general extended body and its application to rotation curve study of galaxies

    Science.gov (United States)

    Fukushima, Toshio

    2017-06-01

    Reviewed are recently developed methods of the numerical integration of the gravitational field of general two- or three-dimensional bodies with arbitrary shape and mass density distribution: (i) an axisymmetric infinitely-thin disc (Fukushima 2016a, MNRAS, 456, 3702), (ii) a general infinitely-thin plate (Fukushima 2016b, MNRAS, 459, 3825), (iii) a plane-symmetric and axisymmetric ring-like object (Fukushima 2016c, AJ, 152, 35), (iv) an axisymmetric thick disc (Fukushima 2016d, MNRAS, 462, 2138), and (v) a general three-dimensional body (Fukushima 2016e, MNRAS, 463, 1500). The key techniques employed are (a) the split quadrature method using the double exponential rule (Takahashi and Mori, 1973, Numer. Math., 21, 206), (b) the precise and fast computation of complete elliptic integrals (Fukushima 2015, J. Comp. Appl. Math., 282, 71), (c) Ridder's algorithm of numerical differentiaion (Ridder 1982, Adv. Eng. Softw., 4, 75), (d) the recursive computation of the zonal toroidal harmonics, and (e) the integration variable transformation to the local spherical polar coordinates. These devices succesfully regularize the Newton kernel in the integrands so as to provide accurate integral values. For example, the general 3D potential is regularly integrated as Φ (\\vec{x}) = - G \\int_0^∞ ( \\int_{-1}^1 ( \\int_0^{2π} ρ (\\vec{x}+\\vec{q}) dψ ) dγ ) q dq, where \\vec{q} = q (√{1-γ^2} cos ψ, √{1-γ^2} sin ψ, γ), is the relative position vector referred to \\vec{x}, the position vector at which the potential is evaluated. As a result, the new methods can compute the potential and acceleration vector very accurately. In fact, the axisymmetric integration reproduces the Miyamoto-Nagai potential with 14 correct digits. The developed methods are applied to the gravitational field study of galaxies and protoplanetary discs. Among them, the investigation on the rotation curve of M33 supports a disc-like structure of the dark matter with a double-power-law surface

  18. GEM-E3: A computable general equilibrium model applied for Switzerland

    Energy Technology Data Exchange (ETDEWEB)

    Bahn, O. [Paul Scherrer Inst., CH-5232 Villigen PSI (Switzerland); Frei, C. [Ecole Polytechnique Federale de Lausanne (EPFL) and Paul Scherrer Inst. (Switzerland)

    2000-01-01

    The objectives of the European Research Project GEM-E3-ELITE, funded by the European Commission and coordinated by the Centre for European Economic Research (Germany), were to further develop the general equilibrium model GEM-E3 (Capros et al., 1995, 1997) and to conduct policy analysis through case studies. GEM-E3 is an applied general equilibrium model that analyses the macro-economy and its interaction with the energy system and the environment through the balancing of energy supply and demand, atmospheric emissions and pollution control, together with the fulfillment of overall equilibrium conditions. PSI's research objectives within GEM-E3-ELITE were to implement and apply GEM-E3 for Switzerland. The first objective required in particular the development of a Swiss database for each of GEM-E3 modules (economic module and environmental module). For the second objective, strategies to reduce CO{sub 2} emissions were evaluated for Switzerland. In order to develop the economic, PSI collaborated with the Laboratory of Applied Economics (LEA) of the University of Geneva and the Laboratory of Energy Systems (LASEN) of the Federal Institute of Technology in Lausanne (EPFL). The Swiss Federal Statistical Office (SFSO) and the Institute for Business Cycle Research (KOF) of the Swiss Federal Institute of Technology (ETH Zurich) contributed also data. The Swiss environmental database consists mainly of an Energy Balance Table and of an Emission Coefficients Table. Both were designed using national and international official statistics. The Emission Coefficients Table is furthermore based on know-how of the PSI GaBE Project. Using GEM-E3 Switzerland, two strategies to reduce the Swiss CO{sub 2} emissions were evaluated: a carbon tax ('tax only' strategy), and the combination of a carbon tax with the buying of CO{sub 2} emission permits ('permits and tax' strategy). In the first strategy, Switzerland would impose the necessary carbon tax to achieve

  19. GEM-E3: A computable general equilibrium model applied for Switzerland

    International Nuclear Information System (INIS)

    Bahn, O.; Frei, C.

    2000-01-01

    The objectives of the European Research Project GEM-E3-ELITE, funded by the European Commission and coordinated by the Centre for European Economic Research (Germany), were to further develop the general equilibrium model GEM-E3 (Capros et al., 1995, 1997) and to conduct policy analysis through case studies. GEM-E3 is an applied general equilibrium model that analyses the macro-economy and its interaction with the energy system and the environment through the balancing of energy supply and demand, atmospheric emissions and pollution control, together with the fulfillment of overall equilibrium conditions. PSI's research objectives within GEM-E3-ELITE were to implement and apply GEM-E3 for Switzerland. The first objective required in particular the development of a Swiss database for each of GEM-E3 modules (economic module and environmental module). For the second objective, strategies to reduce CO 2 emissions were evaluated for Switzerland. In order to develop the economic, PSI collaborated with the Laboratory of Applied Economics (LEA) of the University of Geneva and the Laboratory of Energy Systems (LASEN) of the Federal Institute of Technology in Lausanne (EPFL). The Swiss Federal Statistical Office (SFSO) and the Institute for Business Cycle Research (KOF) of the Swiss Federal Institute of Technology (ETH Zurich) contributed also data. The Swiss environmental database consists mainly of an Energy Balance Table and of an Emission Coefficients Table. Both were designed using national and international official statistics. The Emission Coefficients Table is furthermore based on know-how of the PSI GaBE Project. Using GEM-E3 Switzerland, two strategies to reduce the Swiss CO 2 emissions were evaluated: a carbon tax ('tax only' strategy), and the combination of a carbon tax with the buying of CO 2 emission permits ('permits and tax' strategy). In the first strategy, Switzerland would impose the necessary carbon tax to achieve the reduction target, and use the tax

  20. The economic impact of more sustainable water use in agriculture: A computable general equilibrium analysis

    Science.gov (United States)

    Calzadilla, Alvaro; Rehdanz, Katrin; Tol, Richard S. J.

    2010-04-01

    SummaryAgriculture is the largest consumer of freshwater resources - around 70 percent of all freshwater withdrawals are used for food production. These agricultural products are traded internationally. A full understanding of water use is, therefore, impossible without understanding the international market for food and related products, such as textiles. Based on the global general equilibrium model GTAP-W, we offer a method for investigating the role of green (rain) and blue (irrigation) water resources in agriculture and within the context of international trade. We use future projections of allowable water withdrawals for surface water and groundwater to define two alternative water management scenarios. The first scenario explores a deterioration of current trends and policies in the water sector (water crisis scenario). The second scenario assumes an improvement in policies and trends in the water sector and eliminates groundwater overdraft world-wide, increasing water allocation for the environment (sustainable water use scenario). In both scenarios, welfare gains or losses are not only associated with changes in agricultural water consumption. Under the water crisis scenario, welfare not only rises for regions where water consumption increases (China, South East Asia and the USA). Welfare gains are considerable for Japan and South Korea, Southeast Asia and Western Europe as well. These regions benefit from higher levels of irrigated production and lower food prices. Alternatively, under the sustainable water use scenario, welfare losses not only affect regions where overdrafting is occurring. Welfare decreases in other regions as well. These results indicate that, for water use, there is a clear trade-off between economic welfare and environmental sustainability.

  1. COMPUTING

    CERN Multimedia

    I. Fisk

    2013-01-01

    Computing activity had ramped down after the completion of the reprocessing of the 2012 data and parked data, but is increasing with new simulation samples for analysis and upgrade studies. Much of the Computing effort is currently involved in activities to improve the computing system in preparation for 2015. Operations Office Since the beginning of 2013, the Computing Operations team successfully re-processed the 2012 data in record time, not only by using opportunistic resources like the San Diego Supercomputer Center which was accessible, to re-process the primary datasets HTMHT and MultiJet in Run2012D much earlier than planned. The Heavy-Ion data-taking period was successfully concluded in February collecting almost 500 T. Figure 3: Number of events per month (data) In LS1, our emphasis is to increase efficiency and flexibility of the infrastructure and operation. Computing Operations is working on separating disk and tape at the Tier-1 sites and the full implementation of the xrootd federation ...

  2. A combined spectroscopic and computational investigation

    Indian Academy of Sciences (India)

    tion of supramolecular host–guest inclusion complexes with a verity of hydrophobic molecules, involving non- covalent interactions in aqueous environment.14 ...... Acknowledgements. Financial supports from the Department of Science and. Technology (DST) and Department of Biotechnology. (DBT), Government of India, ...

  3. Where Tori Fear to Tread: Hypermassive Neutron Star Remnants and Absolute Event Horizons or Topics in Computational General Relativity

    Science.gov (United States)

    Kaplan, Jeffrey Daniel

    2014-01-01

    Computational general relativity is a field of study which has reached maturity only within the last decade. This thesis details several studies that elucidate phenomena related to the coalescence of compact object binaries. Chapters 2 and 3 recounts work towards developing new analytical tools for visualizing and reasoning about dynamics in strongly curved spacetimes. In both studies, the results employ analogies with the classical theory of electricity and magnetism, first (Ch. 2) in the post-Newtonian approximation to general relativity and then (Ch. 3) in full general relativity though in the absence of matter sources. In Chapter 4, we examine the topological structure of absolute event horizons during binary black hole merger simulations conducted with the SpEC code. Chapter 6 reports on the progress of the SpEC code in simulating the coalescence of neutron star-neutron star binaries, while Chapter 7 tests the effects of various numerical gauge conditions on the robustness of black hole formation from stellar collapse in SpEC. In Chapter 5, we examine the nature of pseudospectral expansions of non-smooth functions motivated by the need to simulate the stellar surface in Chapters 6 and 7. In Chapter 8, we study how thermal effects in the nuclear equation of state effect the equilibria and stability of hypermassive neutron stars. Chapter 9 presents supplements to the work in Chapter 8, including an examination of the stability question raised in Chapter 8 in greater mathematical detail.

  4. Influence of Cone-beam Computed Tomography on Endodontic Retreatment Strategies among General Dental Practitioners and Endodontists.

    Science.gov (United States)

    Rodríguez, Gustavo; Patel, Shanon; Durán-Sindreu, Fernando; Roig, Miguel; Abella, Francesc

    2017-09-01

    Treatment options for endodontic failure include nonsurgical or surgical endodontic retreatment, intentional replantation, and extraction with or without replacement of the tooth. The aim of the present study was to determine the impact of cone-beam computed tomographic (CBCT) imaging on clinical decision making among general dental practitioners and endodontists after failed root canal treatment. A second objective was to assess the self-reported level of difficulty in making a treatment choice before and after viewing a preoperative CBCT scan. Eight patients with endodontically treated teeth diagnosed as symptomatic apical periodontitis, acute apical abscess, or chronic apical abscess were selected. In the first session, the examiners were given the details of each case, including any relevant radiographs, and were asked to choose 1 of the proposed treatment alternatives and assess the difficulty of making a decision. One month later, the examiners reviewed randomly the same 8 cases with the additional information from the CBCT data. The examiners altered their treatment plan after viewing the CBCT scan in 49.8% of the cases. A significant difference in the treatment plan between the 2 imaging modalities was recorded for endodontists and general practitioners (P endodontic retreatment strategies among general dental practitioners and endodontists. Copyright © 2017 American Association of Endodontists. Published by Elsevier Inc. All rights reserved.

  5. COMPUTING

    CERN Multimedia

    M. Kasemann P. McBride Edited by M-C. Sawley with contributions from: P. Kreuzer D. Bonacorsi S. Belforte F. Wuerthwein L. Bauerdick K. Lassila-Perini M-C. Sawley

    Introduction More than seventy CMS collaborators attended the Computing and Offline Workshop in San Diego, California, April 20-24th to discuss the state of readiness of software and computing for collisions. Focus and priority were given to preparations for data taking and providing room for ample dialog between groups involved in Commissioning, Data Operations, Analysis and MC Production. Throughout the workshop, aspects of software, operating procedures and issues addressing all parts of the computing model were discussed. Plans for the CMS participation in STEP’09, the combined scale testing for all four experiments due in June 2009, were refined. The article in CMS Times by Frank Wuerthwein gave a good recap of the highly collaborative atmosphere of the workshop. Many thanks to UCSD and to the organizers for taking care of this workshop, which resulted in a long list of action items and was definitely a success. A considerable amount of effort and care is invested in the estimate of the comput...

  6. COMPUTING

    CERN Multimedia

    I. Fisk

    2010-01-01

    Introduction It has been a very active quarter in Computing with interesting progress in all areas. The activity level at the computing facilities, driven by both organised processing from data operations and user analysis, has been steadily increasing. The large-scale production of simulated events that has been progressing throughout the fall is wrapping-up and reprocessing with pile-up will continue. A large reprocessing of all the proton-proton data has just been released and another will follow shortly. The number of analysis jobs by users each day, that was already hitting the computing model expectations at the time of ICHEP, is now 33% higher. We are expecting a busy holiday break to ensure samples are ready in time for the winter conferences. Heavy Ion An activity that is still in progress is computing for the heavy-ion program. The heavy-ion events are collected without zero suppression, so the event size is much large at roughly 11 MB per event of RAW. The central collisions are more complex and...

  7. Predicting oropharyngeal tumor volume throughout the course of radiation therapy from pretreatment computed tomography data using general linear models

    International Nuclear Information System (INIS)

    Yock, Adam D.; Kudchadker, Rajat J.; Rao, Arvind; Dong, Lei; Beadle, Beth M.; Garden, Adam S.; Court, Laurence E.

    2014-01-01

    Purpose: The purpose of this work was to develop and evaluate the accuracy of several predictive models of variation in tumor volume throughout the course of radiation therapy. Methods: Nineteen patients with oropharyngeal cancers were imaged daily with CT-on-rails for image-guided alignment per an institutional protocol. The daily volumes of 35 tumors in these 19 patients were determined and used to generate (1) a linear model in which tumor volume changed at a constant rate, (2) a general linear model that utilized the power fit relationship between the daily and initial tumor volumes, and (3) a functional general linear model that identified and exploited the primary modes of variation between time series describing the changing tumor volumes. Primary and nodal tumor volumes were examined separately. The accuracy of these models in predicting daily tumor volumes were compared with those of static and linear reference models using leave-one-out cross-validation. Results: In predicting the daily volume of primary tumors, the general linear model and the functional general linear model were more accurate than the static reference model by 9.9% (range: −11.6%–23.8%) and 14.6% (range: −7.3%–27.5%), respectively, and were more accurate than the linear reference model by 14.2% (range: −6.8%–40.3%) and 13.1% (range: −1.5%–52.5%), respectively. In predicting the daily volume of nodal tumors, only the 14.4% (range: −11.1%–20.5%) improvement in accuracy of the functional general linear model compared to the static reference model was statistically significant. Conclusions: A general linear model and a functional general linear model trained on data from a small population of patients can predict the primary tumor volume throughout the course of radiation therapy with greater accuracy than standard reference models. These more accurate models may increase the prognostic value of information about the tumor garnered from pretreatment computed tomography

  8. Spectroscopically Unlocking Exoplanet Characteristics

    Science.gov (United States)

    Lewis, Nikole

    2016-05-01

    Spectroscopy plays a critical role in a number of areas of exoplanet research. The first exoplanets were detected by precisely measuring Doppler shifts in high resolution (R ~ 100,000) stellar spectra, a technique that has become known as the Radial Velocity (RV) method. The RV method provides critical constraints on exoplanet masses, but is currently limited to some degree by robust line shape predictions. Beyond the RV method, spectroscopy plays a critical role in the characterization of exoplanets beyond their mass and radius. The Hubble Space Telescope has spectroscopically observed the atmospheres of exoplanets that transit their host stars as seen from Earth giving us key insights into atmospheric abundances of key atomic and molecular species as well as cloud optical properties. Similar spectroscopic characterization of exoplanet atmospheres will be carried out at higher resolution (R ~ 100-3000) and with broader wavelength coverage with the James Webb Space Telescope. Future missions such as WFIRST that seek to the pave the way toward the detection and characterization of potentially habitable planets will have the capability of directly measuring the spectra of exoplanet atmospheres and potentially surfaces. Our ability to plan for and interpret spectra from exoplanets relies heavily on the fidelity of the spectroscopic databases available and would greatly benefit from further laboratory and theoretical work aimed at optical properties of atomic, molecular, and cloud/haze species in the pressure and temperature regimes relevant to exoplanet atmospheres.

  9. tqDist: a library for computing the quartet and triplet distances between binary or general trees.

    Science.gov (United States)

    Sand, Andreas; Holt, Morten K; Johansen, Jens; Brodal, Gerth Stølting; Mailund, Thomas; Pedersen, Christian N S

    2014-07-15

    tqDist is a software package for computing the triplet and quartet distances between general rooted or unrooted trees, respectively. The program is based on algorithms with running time [Formula: see text] for the triplet distance calculation and [Formula: see text] for the quartet distance calculation, where n is the number of leaves in the trees and d is the degree of the tree with minimum degree. These are currently the fastest algorithms both in theory and in practice. tqDist can be installed on Windows, Linux and Mac OS X. Doing this will install a set of command-line tools together with a Python module and an R package for scripting in Python or R. The software package is freely available under the GNU LGPL licence at http://birc.au.dk/software/tqDist. © The Author 2014. Published by Oxford University Press. All rights reserved. For Permissions, please e-mail: journals.permissions@oup.com.

  10. 23rd October 2010 - UNESCO Director-General I. Bokova signing the Guest Book with CERN Director for Research and Scientific Computing S. Bertolucci and CERN Director-General R. Heuer.

    CERN Multimedia

    Maximilien Brice

    2010-01-01

    CERN-HI-1010244 37: in the SM18 hall: Ms Jasmina Sopova, Communication Officer J. Sopova; Director, Division of Basic & Engineering Sciences M. Nalecz, Assistant Director-General for the Natural Sciences G. Kalonji; Former CERN Director-General H. Schopper, CERN Head of Education R. Landua; UNESCO Director-General I. Bokova; CERN Adviser M. Bona; CERN Director for Research and Scientific Computing S. Bertolucci and UNESCO Office in Geneva Director Luis M. Tiburcio.

  11. COMPUTING

    CERN Multimedia

    P. McBride

    It has been a very active year for the computing project with strong contributions from members of the global community. The project has focused on site preparation and Monte Carlo production. The operations group has begun processing data from P5 as part of the global data commissioning. Improvements in transfer rates and site availability have been seen as computing sites across the globe prepare for large scale production and analysis as part of CSA07. Preparations for the upcoming Computing Software and Analysis Challenge CSA07 are progressing. Ian Fisk and Neil Geddes have been appointed as coordinators for the challenge. CSA07 will include production tests of the Tier-0 production system, reprocessing at the Tier-1 sites and Monte Carlo production at the Tier-2 sites. At the same time there will be a large analysis exercise at the Tier-2 centres. Pre-production simulation of the Monte Carlo events for the challenge is beginning. Scale tests of the Tier-0 will begin in mid-July and the challenge it...

  12. COMPUTING

    CERN Multimedia

    M. Kasemann

    CCRC’08 challenges and CSA08 During the February campaign of the Common Computing readiness challenges (CCRC’08), the CMS computing team had achieved very good results. The link between the detector site and the Tier0 was tested by gradually increasing the number of parallel transfer streams well beyond the target. Tests covered the global robustness at the Tier0, processing a massive number of very large files and with a high writing speed to tapes.  Other tests covered the links between the different Tiers of the distributed infrastructure and the pre-staging and reprocessing capacity of the Tier1’s: response time, data transfer rate and success rate for Tape to Buffer staging of files kept exclusively on Tape were measured. In all cases, coordination with the sites was efficient and no serious problem was found. These successful preparations prepared the ground for the second phase of the CCRC’08 campaign, in May. The Computing Software and Analysis challen...

  13. COMPUTING

    CERN Multimedia

    I. Fisk

    2011-01-01

    Introduction It has been a very active quarter in Computing with interesting progress in all areas. The activity level at the computing facilities, driven by both organised processing from data operations and user analysis, has been steadily increasing. The large-scale production of simulated events that has been progressing throughout the fall is wrapping-up and reprocessing with pile-up will continue. A large reprocessing of all the proton-proton data has just been released and another will follow shortly. The number of analysis jobs by users each day, that was already hitting the computing model expectations at the time of ICHEP, is now 33% higher. We are expecting a busy holiday break to ensure samples are ready in time for the winter conferences. Heavy Ion The Tier 0 infrastructure was able to repack and promptly reconstruct heavy-ion collision data. Two copies were made of the data at CERN using a large CASTOR disk pool, and the core physics sample was replicated ...

  14. COMPUTING

    CERN Multimedia

    M. Kasemann

    Introduction More than seventy CMS collaborators attended the Computing and Offline Workshop in San Diego, California, April 20-24th to discuss the state of readiness of software and computing for collisions. Focus and priority were given to preparations for data taking and providing room for ample dialog between groups involved in Commissioning, Data Operations, Analysis and MC Production. Throughout the workshop, aspects of software, operating procedures and issues addressing all parts of the computing model were discussed. Plans for the CMS participation in STEP’09, the combined scale testing for all four experiments due in June 2009, were refined. The article in CMS Times by Frank Wuerthwein gave a good recap of the highly collaborative atmosphere of the workshop. Many thanks to UCSD and to the organizers for taking care of this workshop, which resulted in a long list of action items and was definitely a success. A considerable amount of effort and care is invested in the estimate of the co...

  15. COMPUTING

    CERN Multimedia

    I. Fisk

    2012-01-01

    Introduction Computing continued with a high level of activity over the winter in preparation for conferences and the start of the 2012 run. 2012 brings new challenges with a new energy, more complex events, and the need to make the best use of the available time before the Long Shutdown. We expect to be resource constrained on all tiers of the computing system in 2012 and are working to ensure the high-priority goals of CMS are not impacted. Heavy ions After a successful 2011 heavy-ion run, the programme is moving to analysis. During the run, the CAF resources were well used for prompt analysis. Since then in 2012 on average 200 job slots have been used continuously at Vanderbilt for analysis workflows. Operations Office As of 2012, the Computing Project emphasis has moved from commissioning to operation of the various systems. This is reflected in the new organisation structure where the Facilities and Data Operations tasks have been merged into a common Operations Office, which now covers everything ...

  16. COMPUTING

    CERN Multimedia

    M. Kasemann

    Introduction During the past six months, Computing participated in the STEP09 exercise, had a major involvement in the October exercise and has been working with CMS sites on improving open issues relevant for data taking. At the same time operations for MC production, real data reconstruction and re-reconstructions and data transfers at large scales were performed. STEP09 was successfully conducted in June as a joint exercise with ATLAS and the other experiments. It gave good indication about the readiness of the WLCG infrastructure with the two major LHC experiments stressing the reading, writing and processing of physics data. The October Exercise, in contrast, was conducted as an all-CMS exercise, where Physics, Computing and Offline worked on a common plan to exercise all steps to efficiently access and analyze data. As one of the major results, the CMS Tier-2s demonstrated to be fully capable for performing data analysis. In recent weeks, efforts were devoted to CMS Computing readiness. All th...

  17. COMPUTING

    CERN Multimedia

    I. Fisk

    2010-01-01

    Introduction The first data taking period of November produced a first scientific paper, and this is a very satisfactory step for Computing. It also gave the invaluable opportunity to learn and debrief from this first, intense period, and make the necessary adaptations. The alarm procedures between different groups (DAQ, Physics, T0 processing, Alignment/calibration, T1 and T2 communications) have been reinforced. A major effort has also been invested into remodeling and optimizing operator tasks in all activities in Computing, in parallel with the recruitment of new Cat A operators. The teams are being completed and by mid year the new tasks will have been assigned. CRB (Computing Resource Board) The Board met twice since last CMS week. In December it reviewed the experience of the November data-taking period and could measure the positive improvements made for the site readiness. It also reviewed the policy under which Tier-2 are associated with Physics Groups. Such associations are decided twice per ye...

  18. Quantum computers and reality: Deutsch's anti-positivist campaign for explanations-in-general, apart from his Many Worlds Interpretation.

    Science.gov (United States)

    O'Donnell, Thomas W.

    2002-04-01

    David Deutsch (Oxford University) is known for ``Deutsch's algorithmm"---for going beyond the initial ideas about quantum computing (QC) of Benioff, Bennett and Feynman, to describe a quantum Turing machine, and sparking today's widespread experimental research to actually build one. Deutsch does not accept the standard Copenhagen Interpretation (CI) of quantum mechanics (QM); he supports the Many Worlds Interpretation (MWI) and credits it for his insights. In his book, The Fabric of Reality, and numerous articles and talks, he argues that the the adoption of the MWI is phnecessary for making the advances required for quantum computing. His argues that physicists must resolutely take a ``realistic" viewpoint to its logical conclusions, and, that the MWI is phthe realistic theory. In response to ubiquitous assertions by the majority of physicists that ``both systems give the same numbers," and ``all physics does (or can do) is to predict the outcome of experiments," he argues strenuously for the importance of explanations in quantum physics, and to scientific progress in general. Hence, I argue that there are two, reasonably separable, layers here: (i) opposition to positivist and instrumentalist arguments against the validity and/or value of phany explanation(s) phas such, and (ii) an argument about just what is the correct explanation: the MWI over the CI. While establishing the validity of (i) may possibly undermine CI's spirit, nevertheless (i) can be strongly validated independent from complicatons of an overlap with issues of the interpretation of QM. I develop some simple, historical contradictions regarding point (i), (without passing judgement on Deutsch's MWI or involving the CI). For example, the majority viewpoint identifies its seemingly ``non- philosophical" and non-``methaphysical" mindset as archtypically ``scientific", while seemingly quite unaware of the theoretical difficuties with positivist notions of truth, such as the fact that the foundations

  19. Impuestos al capital y al trabajo en Colombia: un análisis mediante equilibrio general computable Effect of Taxes on Capital and Labor in Colombia: A Computable General Equilibrium Analysis

    Directory of Open Access Journals (Sweden)

    Jesús Botero Garcia

    2011-10-01

    Full Text Available Mediante un modelo de equilibrio general computable, calibrado para Colombia, se analiza el impacto de diversas políticas económicas, que afectan el precio relativo de los factores productivos. Se concluye que los estímulos a la inversión, que pueden interpretarse como acciones que disminuyen el precio del capital, propician sin embargo la acumulación de capital, y por esa vía, incrementan la productividad del trabajo, generando efectos positivos netos sobre el empleo. La eliminación de los aportes parafiscales, por su parte, genera una reducción en el costo del trabajo, pero su efecto global sobre el empleo es compensado parcialmente por las acciones fiscales tendientes a generar rentas alternativas que permitan mantener los beneficios asociados a esos aportes. Se sugiere que el esquema ideal sería aquel que establece estímulos a la inversión, focalizados hacia sectores intensivos en empleo, al tiempo que crea redes de protección social adecuadas, para enfrentar los problemas asociados a la pobreza.   Abstract Using a computable general equilibrium model, calibrated for Colombia, it is analyze the impact of various economic policies, which affect the relative price of production factors. The results concluded that the incentives for investment, which can be interpreted as actions that decrease the cost of capital, however lead to the accumulation of capital, and thereby increase the productivity of labour, generating net positive effects on employment. The Elimination of the payroll taxes, for its part, generates a reduction in the cost of labour, but their overall effect on employment is partially offset by the tax measures designed to generate alternative income to keep the benefits associated with these contributions. Finally the suggestion is that the ideal scheme would be one that provides incentives for investment, focused towards employment-intensive sectors, at the time that creates networks of social protection appropriate

  20. Incidence of lumbar spondylolysis in the general population in Japan based on multidetector computed tomography scans from two thousand subjects.

    Science.gov (United States)

    Sakai, Toshinori; Sairyo, Koichi; Takao, Shoichiro; Nishitani, Hiromu; Yasui, Natsuo

    2009-10-01

    Epidemiological analysis using CTs. To investigate the true incidence of lumbar spondylolysis in the general population in Japan. Although there have been several reports on the incidence of lumbar spondylolysis, they had some weakness. One of them concerns the subjects investigated, because the incidence of lumbar spondylolysis varies considerably, and some patients are asymptomatic. In addition, most of the past studies used plain radiograph films or skeletal investigation. Therefore, the past reported incidence may not correspond to that of the general population. We reviewed the computed tomography (CT) scans of 2000 subjects (age: 20-92 years) who had undergone abdominal and pelvic CT on a single multidetector CT scanner for reasons unrelated to low back pain. We reviewed them for spondylolysis, spondylolytic spondylolisthesis, and spina bifida occulta (SBO) in the lumbosacral region. The grade (I-IV) of spondylolisthesis was measured using midsagittal reconstructions. Lumbar spondylolysis was found in 117 subjects (5.9%). Their male-female ratio was 2:1. Multiple-level spondylolysis was found in 5 subjects (0.3%). Among these 117 subjects, there were 124 vertebrae with spondylolysis. Of them, 112 (90.3%) corresponded to L5, and 26 (21.0%) had unilateral spondylolysis.SBO was found in 154 subjects. Of them, 25 had spondylolysis (16.2%), whereas, in 1846 subjects without SBO, 92 had spondylolysis (5.0%). The incidence of spondylolysis among the patients with SBO was significantly higher than that in subjects without SBO (Odd ratio was 3.7-fold).Of 124 vertebrae with spondylolysis, 75 (60.5%) showed low-grade (Meyerding grade I or II) spondylolisthesis, and no subject presented high-grade spondylolisthesis. Spondylolisthesis was found in 74.5% of the subjects with bilateral spondylolysis, and in 7.7% of those with unilateral spondylolysis. The incidence of lumbar spondylolysis in the Japanese general population was 5.9% (males: 7.9%, females: 3.9%).

  1. COMPUTING

    CERN Multimedia

    Matthias Kasemann

    Overview The main focus during the summer was to handle data coming from the detector and to perform Monte Carlo production. The lessons learned during the CCRC and CSA08 challenges in May were addressed by dedicated PADA campaigns lead by the Integration team. Big improvements were achieved in the stability and reliability of the CMS Tier1 and Tier2 centres by regular and systematic follow-up of faults and errors with the help of the Savannah bug tracking system. In preparation for data taking the roles of a Computing Run Coordinator and regular computing shifts monitoring the services and infrastructure as well as interfacing to the data operations tasks are being defined. The shift plan until the end of 2008 is being put together. User support worked on documentation and organized several training sessions. The ECoM task force delivered the report on “Use Cases for Start-up of pp Data-Taking” with recommendations and a set of tests to be performed for trigger rates much higher than the ...

  2. COMPUTING

    CERN Multimedia

    P. MacBride

    The Computing Software and Analysis Challenge CSA07 has been the main focus of the Computing Project for the past few months. Activities began over the summer with the preparation of the Monte Carlo data sets for the challenge and tests of the new production system at the Tier-0 at CERN. The pre-challenge Monte Carlo production was done in several steps: physics generation, detector simulation, digitization, conversion to RAW format and the samples were run through the High Level Trigger (HLT). The data was then merged into three "Soups": Chowder (ALPGEN), Stew (Filtered Pythia) and Gumbo (Pythia). The challenge officially started when the first Chowder events were reconstructed on the Tier-0 on October 3rd. The data operations teams were very busy during the the challenge period. The MC production teams continued with signal production and processing while the Tier-0 and Tier-1 teams worked on splitting the Soups into Primary Data Sets (PDS), reconstruction and skimming. The storage sys...

  3. COMPUTING

    CERN Document Server

    2010-01-01

    Introduction Just two months after the “LHC First Physics” event of 30th March, the analysis of the O(200) million 7 TeV collision events in CMS accumulated during the first 60 days is well under way. The consistency of the CMS computing model has been confirmed during these first weeks of data taking. This model is based on a hierarchy of use-cases deployed between the different tiers and, in particular, the distribution of RECO data to T1s, who then serve data on request to T2s, along a topology known as “fat tree”. Indeed, during this period this model was further extended by almost full “mesh” commissioning, meaning that RECO data were shipped to T2s whenever possible, enabling additional physics analyses compared with the “fat tree” model. Computing activities at the CMS Analysis Facility (CAF) have been marked by a good time response for a load almost evenly shared between ALCA (Alignment and Calibration tasks - highest p...

  4. COMPUTING

    CERN Multimedia

    I. Fisk

    2013-01-01

    Computing operation has been lower as the Run 1 samples are completing and smaller samples for upgrades and preparations are ramping up. Much of the computing activity is focusing on preparations for Run 2 and improvements in data access and flexibility of using resources. Operations Office Data processing was slow in the second half of 2013 with only the legacy re-reconstruction pass of 2011 data being processed at the sites.   Figure 1: MC production and processing was more in demand with a peak of over 750 Million GEN-SIM events in a single month.   Figure 2: The transfer system worked reliably and efficiently and transferred on average close to 520 TB per week with peaks at close to 1.2 PB.   Figure 3: The volume of data moved between CMS sites in the last six months   The tape utilisation was a focus for the operation teams with frequent deletion campaigns from deprecated 7 TeV MC GEN-SIM samples to INVALID datasets, which could be cleaned up...

  5. COMPUTING

    CERN Multimedia

    I. Fisk

    2012-01-01

      Introduction Computing activity has been running at a sustained, high rate as we collect data at high luminosity, process simulation, and begin to process the parked data. The system is functional, though a number of improvements are planned during LS1. Many of the changes will impact users, we hope only in positive ways. We are trying to improve the distributed analysis tools as well as the ability to access more data samples more transparently.  Operations Office Figure 2: Number of events per month, for 2012 Since the June CMS Week, Computing Operations teams successfully completed data re-reconstruction passes and finished the CMSSW_53X MC campaign with over three billion events available in AOD format. Recorded data was successfully processed in parallel, exceeding 1.2 billion raw physics events per month for the first time in October 2012 due to the increase in data-parking rate. In parallel, large efforts were dedicated to WMAgent development and integrati...

  6. COMPUTING

    CERN Multimedia

    M. Kasemann

    Introduction A large fraction of the effort was focused during the last period into the preparation and monitoring of the February tests of Common VO Computing Readiness Challenge 08. CCRC08 is being run by the WLCG collaboration in two phases, between the centres and all experiments. The February test is dedicated to functionality tests, while the May challenge will consist of running at all centres and with full workflows. For this first period, a number of functionality checks of the computing power, data repositories and archives as well as network links are planned. This will help assess the reliability of the systems under a variety of loads, and identifying possible bottlenecks. Many tests are scheduled together with other VOs, allowing the full scale stress test. The data rates (writing, accessing and transfer¬ring) are being checked under a variety of loads and operating conditions, as well as the reliability and transfer rates of the links between Tier-0 and Tier-1s. In addition, the capa...

  7. COMPUTING

    CERN Multimedia

    Contributions from I. Fisk

    2012-01-01

    Introduction The start of the 2012 run has been busy for Computing. We have reconstructed, archived, and served a larger sample of new data than in 2011, and we are in the process of producing an even larger new sample of simulations at 8 TeV. The running conditions and system performance are largely what was anticipated in the plan, thanks to the hard work and preparation of many people. Heavy ions Heavy Ions has been actively analysing data and preparing for conferences.  Operations Office Figure 6: Transfers from all sites in the last 90 days For ICHEP and the Upgrade efforts, we needed to produce and process record amounts of MC samples while supporting the very successful data-taking. This was a large burden, especially on the team members. Nevertheless the last three months were very successful and the total output was phenomenal, thanks to our dedicated site admins who keep the sites operational and the computing project members who spend countless hours nursing the...

  8. COMPUTING

    CERN Multimedia

    I. Fisk

    2011-01-01

    Introduction The Computing Team successfully completed the storage, initial processing, and distribution for analysis of proton-proton data in 2011. There are still a variety of activities ongoing to support winter conference activities and preparations for 2012. Heavy ions The heavy-ion run for 2011 started in early November and has already demonstrated good machine performance and success of some of the more advanced workflows planned for 2011. Data collection will continue until early December. Facilities and Infrastructure Operations Operational and deployment support for WMAgent and WorkQueue+Request Manager components, routinely used in production by Data Operations, are provided. The GlideInWMS and components installation are now deployed at CERN, which is added to the GlideInWMS factory placed in the US. There has been new operational collaboration between the CERN team and the UCSD GlideIn factory operators, covering each others time zones by monitoring/debugging pilot jobs sent from the facto...

  9. COMPUTING

    CERN Multimedia

    M. Kasemann

    CMS relies on a well functioning, distributed computing infrastructure. The Site Availability Monitoring (SAM) and the Job Robot submission have been very instrumental for site commissioning in order to increase availability of more sites such that they are available to participate in CSA07 and are ready to be used for analysis. The commissioning process has been further developed, including "lessons learned" documentation via the CMS twiki. Recently the visualization, presentation and summarizing of SAM tests for sites has been redesigned, it is now developed by the central ARDA project of WLCG. Work to test the new gLite Workload Management System was performed; a 4 times increase in throughput with respect to LCG Resource Broker is observed. CMS has designed and launched a new-generation traffic load generator called "LoadTest" to commission and to keep exercised all data transfer routes in the CMS PhE-DEx topology. Since mid-February, a transfer volume of about 12 P...

  10. Data management and language enhancement for generalized set theory computer language for operation of large relational databases

    Science.gov (United States)

    Finley, Gail T.

    1988-01-01

    This report covers the study of the relational database implementation in the NASCAD computer program system. The existing system is used primarily for computer aided design. Attention is also directed to a hidden-surface algorithm for final drawing output.

  11. Economic Impacts of Potential Foot and Mouth Disease Agro-terrorism in the United States: A Computable General Equilibrium Analysis

    Energy Technology Data Exchange (ETDEWEB)

    Oladosu, Gbadebo A [ORNL; Rose, Adam [University of Southern California, Los Angeles; Bumsoo, Lee [University of Illinois

    2013-01-01

    The foot and mouth disease (FMD) virus has high agro-terrorism potential because it is contagious, can be easily transmitted via inanimate objects and can be spread by wind. An outbreak of FMD in developed countries results in massive slaughtering of animals (for disease control) and disruptions in meat supply chains and trade, with potentially large economic losses. Although the United States has been FMD-free since 1929, the potential of FMD as a deliberate terrorist weapon calls for estimates of the physical and economic damage that could result from an outbreak. This paper estimates the economic impacts of three alternative scenarios of potential FMD attacks using a computable general equilibrium (CGE) model of the US economy. The three scenarios range from a small outbreak successfully contained within a state to a large multi-state attack resulting in slaughtering of 30 percent of the national livestock. Overall, the value of total output losses in our simulations range between $37 billion (0.15% of 2006 baseline economic output) and $228 billion (0.92%). Major impacts stem from the supply constraint on livestock due to massive animal slaughtering. As expected, the economic losses are heavily concentrated in agriculture and food manufacturing sectors, with losses ranging from $23 billion to $61 billion in the two industries.

  12. Comprehensive optimisation of China’s energy prices, taxes and subsidy policies based on the dynamic computable general equilibrium model

    International Nuclear Information System (INIS)

    He, Y.X.; Liu, Y.Y.; Du, M.; Zhang, J.X.; Pang, Y.X.

    2015-01-01

    Highlights: • Energy policy is defined as a complication of energy price, tax and subsidy policies. • The maximisation of total social benefit is the optimised objective. • A more rational carbon tax ranges from 10 to 20 Yuan/ton under the current situation. • The optimal coefficient pricing is more conducive to maximise total social benefit. - Abstract: Under the condition of increasingly serious environmental pollution, rational energy policy plays an important role in the practical significance of energy conservation and emission reduction. This paper defines energy policies as the compilation of energy prices, taxes and subsidy policies. Moreover, it establishes the optimisation model of China’s energy policy based on the dynamic computable general equilibrium model, which maximises the total social benefit, in order to explore the comprehensive influences of a carbon tax, the sales pricing mechanism and the renewable energy fund policy. The results show that when the change rates of gross domestic product and consumer price index are ±2%, ±5% and the renewable energy supply structure ratio is 7%, the more reasonable carbon tax ranges from 10 to 20 Yuan/ton, and the optimal coefficient pricing mechanism is more conducive to the objective of maximising the total social benefit. From the perspective of optimising the overall energy policies, if the upper limit of change rate in consumer price index is 2.2%, the existing renewable energy fund should be improved

  13. Computational Model of D-Region Ion Production Caused by Energetic Electron Precipitations Based on General Monte Carlo Transport Calculations

    Science.gov (United States)

    Kouznetsov, A.; Cully, C. M.

    2017-12-01

    During enhanced magnetic activities, large ejections of energetic electrons from radiation belts are deposited in the upper polar atmosphere where they play important roles in its physical and chemical processes, including VLF signals subionospheric propagation. Electron deposition can affect D-Region ionization, which are estimated based on ionization rates derived from energy depositions. We present a model of D-region ion production caused by an arbitrary (in energy and pitch angle) distribution of fast (10 keV - 1 MeV) electrons. The model relies on a set of pre-calculated results obtained using a general Monte Carlo approach with the latest version of the MCNP6 (Monte Carlo N-Particle) code for the explicit electron tracking in magnetic fields. By expressing those results using the ionization yield functions, the pre-calculated results are extended to cover arbitrary magnetic field inclinations and atmospheric density profiles, allowing ionization rate altitude profile computations in the range of 20 and 200 km at any geographic point of interest and date/time by adopting results from an external atmospheric density model (e.g. NRLMSISE-00). The pre-calculated MCNP6 results are stored in a CDF (Common Data Format) file, and IDL routines library is written to provide an end-user interface to the model.

  14. Feasibility Study of a Generalized Framework for Developing Computer-Aided Detection Systems-a New Paradigm.

    Science.gov (United States)

    Nemoto, Mitsutaka; Hayashi, Naoto; Hanaoka, Shouhei; Nomura, Yukihiro; Miki, Soichiro; Yoshikawa, Takeharu

    2017-10-01

    We propose a generalized framework for developing computer-aided detection (CADe) systems whose characteristics depend only on those of the training dataset. The purpose of this study is to show the feasibility of the framework. Two different CADe systems were experimentally developed by a prototype of the framework, but with different training datasets. The CADe systems include four components; preprocessing, candidate area extraction, candidate detection, and candidate classification. Four pretrained algorithms with dedicated optimization/setting methods corresponding to the respective components were prepared in advance. The pretrained algorithms were sequentially trained in the order of processing of the components. In this study, two different datasets, brain MRA with cerebral aneurysms and chest CT with lung nodules, were collected to develop two different types of CADe systems in the framework. The performances of the developed CADe systems were evaluated by threefold cross-validation. The CADe systems for detecting cerebral aneurysms in brain MRAs and for detecting lung nodules in chest CTs were successfully developed using the respective datasets. The framework was shown to be feasible by the successful development of the two different types of CADe systems. The feasibility of this framework shows promise for a new paradigm in the development of CADe systems: development of CADe systems without any lesion specific algorithm designing.

  15. The Optimal Price Ratio of Typical Energy Sources in Beijing Based on the Computable General Equilibrium Model

    Directory of Open Access Journals (Sweden)

    Yongxiu He

    2014-04-01

    Full Text Available In Beijing, China, the rational consumption of energy is affected by the insufficient linkage mechanism of the energy pricing system, the unreasonable price ratio and other issues. This paper combines the characteristics of Beijing’s energy market, putting forward the society-economy equilibrium indicator R maximization taking into consideration the mitigation cost to determine a reasonable price ratio range. Based on the computable general equilibrium (CGE model, and dividing four kinds of energy sources into three groups, the impact of price fluctuations of electricity and natural gas on the Gross Domestic Product (GDP, Consumer Price Index (CPI, energy consumption and CO2 and SO2 emissions can be simulated for various scenarios. On this basis, the integrated effects of electricity and natural gas price shocks on the Beijing economy and environment can be calculated. The results show that relative to the coal prices, the electricity and natural gas prices in Beijing are currently below reasonable levels; the solution to these unreasonable energy price ratios should begin by improving the energy pricing mechanism, through means such as the establishment of a sound dynamic adjustment mechanism between regulated prices and market prices. This provides a new idea for exploring the rationality of energy price ratios in imperfect competitive energy markets.

  16. Development of effect assessment methodology for the deployment of fast reactor cycle system with dynamic computable general equilibrium model

    International Nuclear Information System (INIS)

    Shiotani, Hiroki; Ono, Kiyoshi

    2009-01-01

    The Global Trade and Analysis Project (GTAP) is a widely used computable general equilibrium (CGE) model developed by Purdue University. Although the GTAP-E, an energy environmental version of the GTAP model, is useful for surveying the energy-economy-environment-trade linkage is economic policy analysis, it does not have the decomposed model of the electricity sector and its analyses are comparatively static. In this study, a recursive dynamic CGE model with a detailed electricity technology bundle with nuclear power generation including FR was developed based on the GTAP-E to evaluate the long-term socioeconomic effects of FR deployment. The capital stock changes caused by international investments and some dynamic constraints of the FR deployment and operation (e.g., load following capability and plutonium mass balance) were incorporated in the analyses. The long-term socioeconomic effects resulting from the deployment of economic competitive FR with innovative technologies can be assessed; the cumulative effects of the FR deployment on GDP calculated using this model costed over 40 trillion yen in Japan and 400 trillion yen worldwide, which were several times more than the cost of the effects calculated using the conventional cost-benefit analysis tool, because of ripple effects and energy substitutions among others. (author)

  17. The HITRAN2016 molecular spectroscopic database

    Energy Technology Data Exchange (ETDEWEB)

    Gordon, I. E.; Rothman, L. S.; Hill, C.; Kochanov, R. V.; Tan, Y.; Bernath, P. F.; Birk, M.; Boudon, V.; Campargue, A.; Chance, K. V.; Drouin, B. J.; Flaud, J. -M.; Gamache, R. R.; Hodges, J. T.; Jacquemart, D.; Perevalov, V. I.; Perrin, A.; Shine, K. P.; Smith, M. -A. H.; Tennyson, J.; Toon, G. C.; Tran, H.; Tyuterev, V. G.; Barbe, A.; Császár, A. G.; Devi, V. M.; Furtenbacher, T.; Harrison, J. J.; Hartmann, J. -M.; Jolly, A.; Johnson, T. J.; Karman, T.; Kleiner, I.; Kyuberis, A. A.; Loos, J.; Lyulin, O. M.; Massie, S. T.; Mikhailenko, S. N.; Moazzen-Ahmadi, N.; Müller, H. S. P.; Naumenko, O. V.; Nikitin, A. V.; Polyansky, O. L.; Rey, M.; Rotger, M.; Sharpe, S. W.; Sung, K.; Starikova, E.; Tashkun, S. A.; Auwera, J. Vander; Wagner, G.; Wilzewski, J.; Wcisło, P.; Yu, S.; Zak, E. J.

    2017-12-01

    This paper describes the contents of the 2016 edition of the HITRAN molecular spectroscopic compilation. The new edition replaces the previous HITRAN edition of 2012 and its updates during the intervening years. The HITRAN molecular absorption compilation is comprised of five major components: the traditional line-by-line spectroscopic parameters required for high-resolution radiative-transfer codes, infrared absorption cross-sections for molecules not yet amenable to representation in a line-by-line form, collision-induced absorption data, aerosol indices of refraction, and general tables such as partition sums that apply globally to the data. The new HITRAN is greatly extended in terms of accuracy, spectral coverage, additional absorption phenomena, added line-shape formalisms, and validity. Moreover, molecules, isotopologues, and perturbing gases have been added that address the issues of atmospheres beyond the Earth. Of considerable note, experimental IR cross-sections for almost 200 additional significant molecules have been added to the database.

  18. Comparison of the Effects of Computer-Based Practice and Conceptual Understanding Interventions on Mathematics Fact Retention and Generalization

    Science.gov (United States)

    Kanive, Rebecca; Nelson, Peter M.; Burns, Matthew K.; Ysseldyke, James

    2014-01-01

    The authors' purpose was to determine the effects of computer-based practice and conceptual interventions on computational fluency and word-problem solving of fourth- and fifth-grade students with mathematics difficulties. A randomized pretest-posttest control group design found that students assigned to the computer-based practice intervention…

  19. SPECTROSCOPIC ORBITS FOR 15 LATE-TYPE STARS

    Energy Technology Data Exchange (ETDEWEB)

    Willmarth, Daryl W.; Abt, Helmut A. [Kitt Peak National Observatory, Box 26732, Tucson, AZ 85726-6732 (United States); Fekel, Francis C. [Center of Excellence in Information Systems, Tennessee State University, 3500 John A. Merritt Boulevard, Box 9501, Nashville, TN 37209 (United States); Pourbaix, Dimitri, E-mail: dwillmarth@noao.edu, E-mail: habt@noao.edu, E-mail: fekel@evans.tsuniv.edu, E-mail: pourbaix@astro.ulb.ac.be [FNRS Institut d’Astronomie et d’Astrophysique, Université Libre de Bruxelles, CP 226, B-1050 Bruxelles (Belgium)

    2016-08-01

    Spectroscopic orbital elements are determined for 15 stars with periods from 8 to 6528 days with six orbits computed for the first time. Improved astrometric orbits are computed for two stars and one new orbit is derived. Visual orbits were previously determined for four stars, four stars are members of multiple systems, and five stars have Hipparcos “G” designations or have been resolved by speckle interferometry. For the nine binaries with previous spectroscopic orbits, we determine improved or comparable elements. For HD 28271 and HD 200790, our spectroscopic results support the conclusions of previous authors that the large values of their mass functions and lack of detectable secondary spectrum argue for the secondary in each case being a pair of low-mass dwarfs. The orbits given here may be useful in combination with future interferometric and Gaia satellite observations.

  20. Perturbed Angular Correlation (PAC)/NMR spectroscopic properties and dynamics of compounds containing metal ions

    DEFF Research Database (Denmark)

    Arcisauskaité, Vaida

    in proteins: • ZORA-4/BH&H for 199mHg PAC spectroscopic properties, • ZORA/BH&HLYP for 199Hg NMR spectroscopic properties. By using these methods we further examined in Section 6.5 the influence of the immediate crystal environment on these spectroscopic properties and concluded that it does matter, in some......199mHg PAC and 199Hg NMR spectroscopic properties, nuclear quadrupole coupling constants, Q, asymmetry parameters, , and chemical shifts, , respectively, are the fingerprint of the local molecular and electronic structure, at the probed Hg nuclei. For this reason, these spectroscopic techniques...... have been used to elucidate Hg coordination in proteins. Computational chemistry calculations have a potential to contribute to the interpretation of this spectroscopic data, as calculated diagonalised electric field gradient (EFG) tensor components (jVzzj jVyyj jVxxj) and NMR shielding constants...

  1. The economy-wide impact of pandemic influenza on the UK: a computable general equilibrium modelling experiment.

    Science.gov (United States)

    Smith, Richard D; Keogh-Brown, Marcus R; Barnett, Tony; Tait, Joyce

    2009-11-19

    To estimate the potential economic impact of pandemic influenza, associated behavioural responses, school closures, and vaccination on the United Kingdom. A computable general equilibrium model of the UK economy was specified for various combinations of mortality and morbidity from pandemic influenza, vaccine efficacy, school closures, and prophylactic absenteeism using published data. The 2004 UK economy (the most up to date available with suitable economic data). The economic impact of various scenarios with different pandemic severity, vaccination, school closure, and prophylactic absenteeism specified in terms of gross domestic product, output from different economic sectors, and equivalent variation. The costs related to illness alone ranged between 0.5% and 1.0% of gross domestic product ( pound8.4bn to pound16.8bn) for low fatality scenarios, 3.3% and 4.3% ( pound55.5bn to pound72.3bn) for high fatality scenarios, and larger still for an extreme pandemic. School closure increases the economic impact, particularly for mild pandemics. If widespread behavioural change takes place and there is large scale prophylactic absence from work, the economic impact would be notably increased with few health benefits. Vaccination with a pre-pandemic vaccine could save 0.13% to 2.3% of gross domestic product ( pound2.2bn to pound38.6bn); a single dose of a matched vaccine could save 0.3% to 4.3% ( pound5.0bn to pound72.3bn); and two doses of a matched vaccine could limit the overall economic impact to about 1% of gross domestic product for all disease scenarios. Balancing school closure against "business as usual" and obtaining sufficient stocks of effective vaccine are more important factors in determining the economic impact of an influenza pandemic than is the disease itself. Prophylactic absence from work in response to fear of infection can add considerably to the economic impact.

  2. Computable general equilibrium modelling of economic impacts from volcanic event scenarios at regional and national scale, Mt. Taranaki, New Zealand

    Science.gov (United States)

    McDonald, G. W.; Cronin, S. J.; Kim, J.-H.; Smith, N. J.; Murray, C. A.; Procter, J. N.

    2017-12-01

    The economic impacts of volcanism extend well beyond the direct costs of loss of life and asset damage. This paper presents one of the first attempts to assess the economic consequences of disruption associated with volcanic impacts at a range of temporal and spatial scales using multi-regional and dynamic computable general equilibrium (CGE) modelling. Based on the last decade of volcanic research findings at Mt. Taranaki, three volcanic event scenarios (Tahurangi, Inglewood and Opua) differentiated by critical physical thresholds were generated. In turn, the corresponding disruption economic impacts were calculated for each scenario. Under the Tahurangi scenario (annual probability of 0.01-0.02), a small-scale explosive (Volcanic Explosivity Index (VEI) 2-3) and dome forming eruption, the economic impacts were negligible with complete economic recovery experienced within a year. The larger Inglewood sub-Plinian to Plinian eruption scenario event (VEI > 4, annualised probability of 0.003) produced significant impacts on the Taranaki region economy of 207 million (representing 4.0% of regional gross domestic product (GDP) 1 year after the event, 2007 New Zealand dollars), that will take around 5 years to recover. The Opua scenario, the largest magnitude volcanic hazard modelled, is a major flank collapse and debris avalanche event with an annual probability of 0.00018. The associated economic impacts of this scenario were 397 million (representing 7.7% of regional GDP 1 year after the event) with the Taranaki region economy suffering permanent structural changes. Our dynamic analysis illustrates that different economic impacts play out at different stages in a volcanic crisis. We also discuss the key strengths and weaknesses of our modelling along with potential extensions.

  3. Spectroscopic Analysis of the Eclipsing Binary∝ CrB

    Indian Academy of Sciences (India)

    The eclipsing binary ∝ CrB, is a well-known double-lined spectroscopic binary. The system is considered unique among main-sequence systems with respect to its small mass ratio and large magnitude difference between the components. Our aim in the present paper is to compute the orbital parameters and to model the ...

  4. Computer group

    International Nuclear Information System (INIS)

    Bauer, H.; Black, I.; Heusler, A.; Hoeptner, G.; Krafft, F.; Lang, R.; Moellenkamp, R.; Mueller, W.; Mueller, W.F.; Schati, C.; Schmidt, A.; Schwind, D.; Weber, G.

    1983-01-01

    The computer groups has been reorganized to take charge for the general purpose computers DEC10 and VAX and the computer network (Dataswitch, DECnet, IBM - connections to GSI and IPP, preparation for Datex-P). (orig.)

  5. Circus, software for computation of flow induced vibrations in piping system. General purpose; Code circus, logiciel pour la prediction des vibrations sous ecoulement. Une presentation generale

    Energy Technology Data Exchange (ETDEWEB)

    Seligmann, D.

    1996-11-01

    This paper is a presentation of the code CIRCUS version 2. CIRCUS deals with the hydraulic, acoustic and vibratory behaviour of piping systems under acoustic loads. CIRCUS first computes permanent mean-flow, and associated acoustic loads. It then determines the acoustic and vibration response along the piping system. The CIRCUS software is used at EDF to check the design of piping system and to investigate solutions in case of damage or troubleshooting. (author). 10 refs.

  6. Time-optimized analysis of slit-scan chromosome profiles on a general-purpose personal computer

    NARCIS (Netherlands)

    Heilig, R.; Hausmann, M.; Rens, W.; Aten, J. A.; Cremer, C.

    1993-01-01

    Slit-scan flow cytometry provides a method to analyze large numbers of metaphase chromosomes in a relatively short time due to morphological features. The high detection rate requires fast computing for on-line analysis. Up to now, this has been achieved using special-purpose computers, parallel

  7. SYNTHESES, SPECTROSCOPIC AND MAGNETIC PROPERTIES ...

    African Journals Online (AJOL)

    Preferred Customer

    SYNTHESES, SPECTROSCOPIC AND MAGNETIC PROPERTIES OF. POLYSTYRENE-ANCHORED COORDINATION COMPOUNDS OF. THIAZOLIDINONE. Dinesh Kumar1, Amit Kumar2* and Durga Dass3. 1Department of Chemistry, National Institute of Technology, Kurukshetra 136119, Haryana,. India. 2Department of ...

  8. Spectroscopic quantification of extremely rare molecular species in the presence of interfering optical absorption

    Science.gov (United States)

    Ognibene, Ted; Bench, Graham; McCartt, Alan Daniel; Turteltaub, Kenneth; Rella, Chris W.; Tan, Sze; Hoffnagle, John A.; Crosson, Eric

    2017-05-09

    Optical spectrometer apparatus, systems, and methods for analysis of carbon-14 including a resonant optical cavity configured to accept a sample gas including carbon-14, an optical source configured to deliver optical radiation to the resonant optical cavity, an optical detector configured to detect optical radiation emitted from the resonant cavity and to provide a detector signal; and a processor configured to compute a carbon-14 concentration from the detector signal, wherein computing the carbon-14 concentration from the detector signal includes fitting a spectroscopic model to a measured spectrogram, wherein the spectroscopic model accounts for contributions from one or more interfering species that spectroscopically interfere with carbon-14.

  9. Spectroscopic Studies of Molecular Systems relevant in Astrobiology

    Science.gov (United States)

    Fornaro, Teresa

    2016-01-01

    In the Astrobiology context, the study of the physico-chemical interactions involving "building blocks of life" in plausible prebiotic and space-like conditions is fundamental to shed light on the processes that led to emergence of life on Earth as well as to molecular chemical evolution in space. In this PhD Thesis, such issues have been addressed both experimentally and computationally by employing vibrational spectroscopy, which has shown to be an effective tool to investigate the variety of intermolecular interactions that play a key role in self-assembling mechanisms of nucleic acid components and their binding to mineral surfaces. In particular, in order to dissect the contributions of the different interactions to the overall spectroscopic signals and shed light on the intricate experimental data, feasible computational protocols have been developed for the characterization of the spectroscopic properties of such complex systems. This study has been carried out through a multi-step strategy, starting the investigation from the spectroscopic properties of the isolated nucleobases, then studying the perturbation induced by the interaction with another molecule (molecular dimers), towards condensed phases like the molecular solid, up to the case of nucleic acid components adsorbed on minerals. A proper modeling of these weakly bound molecular systems has required, firstly, a validation of dispersion-corrected Density Functional Theory methods for simulating anharmonic vibrational properties. The isolated nucleobases and some of their dimers have been used as benchmark set for identifying a general, reliable and effective computational procedure based on fully anharmonic quantum mechanical computations of the vibrational wavenumbers and infrared intensities within the generalized second order vibrational perturbation theory (GVPT2) approach, combined with the cost-effective dispersion-corrected density functional B3LYP-D3, in conjunction with basis sets of

  10. GENERAL: A Maple Package to Compute Lie Symmetry Groups and Symmetry Reductions of (1+1)-Dimensional Nonlinear Systems

    Science.gov (United States)

    Yao, Ruo-Xia; Lou, Sen-Yue

    2008-06-01

    Armed with the computer algebra system Maple, using a direct algebraic substitution method, we obtain Lie point symmetries, Lie symmetry groups and the corresponding symmetry reductions of one component nonlinear integrable and nonintegrable equations only by clicking the 'Enter' key. Abundant (1+1)-dimensional nonlinear mathematical physical systems are analysed effectively by using a Maple package LieSYMGRP proposed by us.

  11. II Peg: Spectroscopic Evidence for Multiple Starspot Temperatures

    Science.gov (United States)

    O'Neal, Douglas; Saar, Steven H.; Neff, James E. Neff

    We present spectroscopic evidence for multiple spot temperatures on the RS CVn star II Pegasi (HD 224085). We fit the strengths of the 7055 AAg and 8860 AAg TiO absorption bands in the spectrum of an active star using weighted sums of comparison spectra: the spectrum of an inactive K star to represent the non-spotted photosphere and the spectrum of an M star to represent the spots. We can thus independently measure starspot filling factor (fspot) and temperature (tspot). During 3/4 of a rotation of II Peg in Sept.-Oct. 1996, we measure fspot approximately constant at 55+/-5%. However, tspot varies from 3350 K to 3500 K. Since our method yields one derived tspot integrated over the visible hemisphere of the star, we present the results of simple models of a star with two distinct spot temperatures and compute the tspot we would derive in those cases. The changing tspot correlates with emission strengths of Hα and the Ca 2 infrared triplet, in the sense that cooler \\tspot accompanies weaker emission. We explore the consequences of these results for the physical properties of the spots on II Peg and for stellar surface structure in general.

  12. High throughput assessment of cells and tissues: Bayesian classification of spectral metrics from infrared vibrational spectroscopic imaging data.

    Science.gov (United States)

    Bhargava, Rohit; Fernandez, Daniel C; Hewitt, Stephen M; Levin, Ira W

    2006-07-01

    Vibrational spectroscopy allows a visualization of tissue constituents based on intrinsic chemical composition and provides a potential route to obtaining diagnostic markers of diseases. Characterizations utilizing infrared vibrational spectroscopy, in particular, are conventionally low throughput in data acquisition, generally lacking in spatial resolution with the resulting data requiring intensive numerical computations to extract information. These factors impair the ability of infrared spectroscopic measurements to represent accurately the spatial heterogeneity in tissue, to incorporate robustly the diversity introduced by patient cohorts or preparative artifacts and to validate developed protocols in large population studies. In this manuscript, we demonstrate a combination of Fourier transform infrared (FTIR) spectroscopic imaging, tissue microarrays (TMAs) and fast numerical analysis as a paradigm for the rapid analysis, development and validation of high throughput spectroscopic characterization protocols. We provide an extended description of the data treatment algorithm and a discussion of various factors that may influence decision-making using this approach. Finally, a number of prostate tissue biopsies, arranged in an array modality, are employed to examine the efficacy of this approach in histologic recognition of epithelial cell polarization in patients displaying a variety of normal, malignant and hyperplastic conditions. An index of epithelial cell polarization, derived from a combined spectral and morphological analysis, is determined to be a potentially useful diagnostic marker.

  13. Spectroscopic analysis of optoelectronic semiconductors

    CERN Document Server

    Jimenez, Juan

    2016-01-01

    This book deals with standard spectroscopic techniques which can be used to analyze semiconductor samples or devices, in both, bulk, micrometer and submicrometer scale. The book aims helping experimental physicists and engineers to choose the right analytical spectroscopic technique in order to get specific information about their specific demands. For this purpose, the techniques including technical details such as apparatus and probed sample region are described. More important, also the expected outcome from experiments is provided. This involves also the link to theory, that is not subject of this book, and the link to current experimental results in the literature which are presented in a review-like style. Many special spectroscopic techniques are introduced and their relationship to the standard techniques is revealed. Thus the book works also as a type of guide or reference book for people researching in optical spectroscopy of semiconductors.

  14. SICK: THE SPECTROSCOPIC INFERENCE CRANK

    International Nuclear Information System (INIS)

    Casey, Andrew R.

    2016-01-01

    There exists an inordinate amount of spectral data in both public and private astronomical archives that remain severely under-utilized. The lack of reliable open-source tools for analyzing large volumes of spectra contributes to this situation, which is poised to worsen as large surveys successively release orders of magnitude more spectra. In this article I introduce sick, the spectroscopic inference crank, a flexible and fast Bayesian tool for inferring astrophysical parameters from spectra. sick is agnostic to the wavelength coverage, resolving power, or general data format, allowing any user to easily construct a generative model for their data, regardless of its source. sick can be used to provide a nearest-neighbor estimate of model parameters, a numerically optimized point estimate, or full Markov Chain Monte Carlo sampling of the posterior probability distributions. This generality empowers any astronomer to capitalize on the plethora of published synthetic and observed spectra, and make precise inferences for a host of astrophysical (and nuisance) quantities. Model intensities can be reliably approximated from existing grids of synthetic or observed spectra using linear multi-dimensional interpolation, or a Cannon-based model. Additional phenomena that transform the data (e.g., redshift, rotational broadening, continuum, spectral resolution) are incorporated as free parameters and can be marginalized away. Outlier pixels (e.g., cosmic rays or poorly modeled regimes) can be treated with a Gaussian mixture model, and a noise model is included to account for systematically underestimated variance. Combining these phenomena into a scalar-justified, quantitative model permits precise inferences with credible uncertainties on noisy data. I describe the common model features, the implementation details, and the default behavior, which is balanced to be suitable for most astronomical applications. Using a forward model on low-resolution, high signal

  15. sick: The Spectroscopic Inference Crank

    Science.gov (United States)

    Casey, Andrew R.

    2016-03-01

    There exists an inordinate amount of spectral data in both public and private astronomical archives that remain severely under-utilized. The lack of reliable open-source tools for analyzing large volumes of spectra contributes to this situation, which is poised to worsen as large surveys successively release orders of magnitude more spectra. In this article I introduce sick, the spectroscopic inference crank, a flexible and fast Bayesian tool for inferring astrophysical parameters from spectra. sick is agnostic to the wavelength coverage, resolving power, or general data format, allowing any user to easily construct a generative model for their data, regardless of its source. sick can be used to provide a nearest-neighbor estimate of model parameters, a numerically optimized point estimate, or full Markov Chain Monte Carlo sampling of the posterior probability distributions. This generality empowers any astronomer to capitalize on the plethora of published synthetic and observed spectra, and make precise inferences for a host of astrophysical (and nuisance) quantities. Model intensities can be reliably approximated from existing grids of synthetic or observed spectra using linear multi-dimensional interpolation, or a Cannon-based model. Additional phenomena that transform the data (e.g., redshift, rotational broadening, continuum, spectral resolution) are incorporated as free parameters and can be marginalized away. Outlier pixels (e.g., cosmic rays or poorly modeled regimes) can be treated with a Gaussian mixture model, and a noise model is included to account for systematically underestimated variance. Combining these phenomena into a scalar-justified, quantitative model permits precise inferences with credible uncertainties on noisy data. I describe the common model features, the implementation details, and the default behavior, which is balanced to be suitable for most astronomical applications. Using a forward model on low-resolution, high signal

  16. The application of computers to learning in the Command and General Staff College (CGSC): A front end analysis study: CGSC analysis, Task A

    Energy Technology Data Exchange (ETDEWEB)

    Thorn, C.T.

    1988-01-01

    The US Army Command and General Staff College (CGSC) is organized in five schools, one of which, Command and General Staff School (CGSS), is not formally established. These schools provide instruction to officers, noncommissioned officers, and civilians through 4 primary courses and approximately 20 shorter courses. The primary courses are CAS/sup 3/ (Combined Arms and Services Staff School) Phase I Nonresident Course, CAS/sup 3/ Phase II Resident Course, CGSOC (Command and General Staff Officers Course), and SAMS (School of Advanced Military Studies). The shorter courses are primarily provided through SPD (School of Professional Development). Task A analyzed the curricula of the primary courses in terms of organization and cognitive level with the goal of providing the project team sufficient understanding of the College to seriously address the issue of the application of computers to learning in Task G.

  17. A third order accurate Lagrangian finite element scheme for the computation of generalized molecular stress function fluids

    DEFF Research Database (Denmark)

    Fasano, Andrea; Rasmussen, Henrik K.

    2017-01-01

    A third order accurate, in time and space, finite element scheme for the numerical simulation of three- dimensional time-dependent flow of the molecular stress function type of fluids in a generalized formu- lation is presented. The scheme is an extension of the K-BKZ Lagrangian finite element...

  18. Micron scale spectroscopic analysis of materials

    International Nuclear Information System (INIS)

    James, David; Finlayson, Trevor; Prawer, Steven

    1991-01-01

    The goal of this proposal is the establishment of a facility which will enable complete micron scale spectroscopic analysis of any sample which can be imaged in the optical microscope. Current applications include studies of carbon fibres, diamond thin films, ceramics (zirconia and high T c superconductors), semiconductors, wood pulp, wool fibres, mineral inclusions, proteins, plant cells, polymers, fluoride glasses, and optical fibres. The range of interests crosses traditional discipline boundaries and augurs well for a truly interdisciplinary collaboration. Developments in instrumentation such as confocal imaging are planned to achieve sub-micron resolution, and advances in computer software and hardware will enable the aforementioned spectroscopies to be used to map molecular and crystalline phases on the surfaces of materials. Coupled with existing compositional microprobes (e.g. the proton microprobe) the possibilities for the development of new, powerful, hybrid imaging technologies appear to be excellent

  19. Evaluation of one-dimensional potential energy surfaces for prediction of spectroscopic properties of hydrogen bonds in linear bonded complexes.

    Science.gov (United States)

    Jouypazadeh, Hamidreza; Farrokhpour, Hossein; Solimannejad, Mohammad

    2017-05-01

    This work evaluated the reliability of the one-dimensional potential energy surface for calculating the spectroscopic properties (rovibrational constants and rotational line energies) of hydrogen bonds in linear bonded complexes by comparing theoretical results with the corresponding experimental results. For this purpose, two hydrogen bonded complexes were selected: the HCN···HCN homodimer and the HCN···HF heterodimer. The one-dimensional potential energy surfaces related to the hydrogen bonds in these complexes were calculated using different computational methods and basis sets. The calculated potential curve of each complex was fitted to an analytical one-dimensional potential function to obtain the potential parameters. The obtained analytical potential function of each complex was used in a two-particle Schrödinger equation to obtain the rovibrational energy levels of the hydrogen bond. Using the calculated rovibrational levels, the rovibrational spectra and constants of each complex were calculated and compared with experimental data available from the literature. Compared with experimental data, the calculated one-dimensional potential energy surface at the QCISD/aug-cc-pVDZ level of theory was found to predict the spectroscopic properties of hydrogen bonds better than the potential curves obtained using other computational methods, especially for the HCN···HCN homodimer complex. Generally, the results obtained for the HCN···HCN homodimer complex were closer to experimental data than those obtained for the HCN···HF heterodimer complex. The investigation performed in this work showed that the one-dimensional potential curve related to the hydrogen bond between two linear molecules can be used to predict the spectroscopic constants of hydrogen bonds. Graphical abstract Potential energy curves of HCN···HCN and HCN···HF complexes calculated at the different computational levels.

  20. Spectroscopic Classification of Two Supernovae

    Science.gov (United States)

    Gomez, S.; Blanchard, P.; Nicholl, M.; Berger, E.

    2018-02-01

    We obtained optical spectroscopic observations of 2 transients reported to the Transient Name Server by the ATLAS survey (Tonry et al. 2011, PASP, 123, 58; Tonry et al., ATel #8680) and the Pan-STARRS Survey for Transients (PSST; Huber et al., ATel #7153; http://star.pst.qub.ac.uk/ps1threepi/).

  1. Universal relation between spectroscopic constants

    Indian Academy of Sciences (India)

    (3) The author has used eq. (6) of his paper to calculate De. This relation leads to a large deviation from the correct value depending upon the extent to which experimental values are known. Guided by this fact, in our work, we used experimentally observed De values to derive the relation between spectroscopic constants.

  2. Economic analysis of energy supply and national economy on the basis of general equilibrium models. Applications of the input-output decomposition analysis and the Computable General Equilibrium models shown by the example of Korea

    International Nuclear Information System (INIS)

    Ko, Jong-Hwan.

    1993-01-01

    Firstly, this study investigaties the causes of sectoral growth and structural changes in the Korean economy. Secondly, it develops the borders of a consistent economic model in order to investigate simultaneously the different impacts of changes in energy and in the domestic economy. This is done any both the Input-Output-Decomposition analysis and a Computable General Equilibrium model (CGE Model). The CGE Model eliminates the disadvantages of the IO Model and allows the investigation of the interdegenerative of the various energy sectors with the economy. The Social Accounting Matrix serves as the data basis of the GCE Model. Simulated experiments have been comet out with the help of the GCE Model, indicating the likely impact of an oil price shock in the economy-sectorally and generally. (orig.) [de

  3. Infrared Spectroscopic Imaging: The Next Generation

    Science.gov (United States)

    Bhargava, Rohit

    2013-01-01

    Infrared (IR) spectroscopic imaging seemingly matured as a technology in the mid-2000s, with commercially successful instrumentation and reports in numerous applications. Recent developments, however, have transformed our understanding of the recorded data, provided capability for new instrumentation, and greatly enhanced the ability to extract more useful information in less time. These developments are summarized here in three broad areas— data recording, interpretation of recorded data, and information extraction—and their critical review is employed to project emerging trends. Overall, the convergence of selected components from hardware, theory, algorithms, and applications is one trend. Instead of similar, general-purpose instrumentation, another trend is likely to be diverse and application-targeted designs of instrumentation driven by emerging component technologies. The recent renaissance in both fundamental science and instrumentation will likely spur investigations at the confluence of conventional spectroscopic analyses and optical physics for improved data interpretation. While chemometrics has dominated data processing, a trend will likely lie in the development of signal processing algorithms to optimally extract spectral and spatial information prior to conventional chemometric analyses. Finally, the sum of these recent advances is likely to provide unprecedented capability in measurement and scientific insight, which will present new opportunities for the applied spectroscopist. PMID:23031693

  4. The HITRAN 2004 molecular spectroscopic database

    Energy Technology Data Exchange (ETDEWEB)

    Rothman, L.S. [Harvard-Smithsonian Center for Astrophysics, Atomic and Molecular Physics Division, Cambridge, MA 02138 (United States)]. E-mail: lrothman@cfa.harvard.edu; Jacquemart, D. [Harvard-Smithsonian Center for Astrophysics, Atomic and Molecular Physics Division, Cambridge, MA 02138 (United States); Barbe, A. [Universite de Reims-Champagne-Ardenne, Groupe de Spectrometrie Moleculaire et Atmospherique, 51062 Reims (France)] (and others)

    2005-12-01

    This paper describes the status of the 2004 edition of the HITRAN molecular spectroscopic database. The HITRAN compilation consists of several components that serve as input for radiative transfer calculation codes: individual line parameters for the microwave through visible spectra of molecules in the gas phase; absorption cross-sections for molecules having dense spectral features, i.e., spectra in which the individual lines are unresolvable; individual line parameters and absorption cross-sections for bands in the ultra-violet; refractive indices of aerosols; tables and files of general properties associated with the database; and database management software. The line-by-line portion of the database contains spectroscopic parameters for 39 molecules including many of their isotopologues. The format of the section of the database on individual line parameters of HITRAN has undergone the most extensive enhancement in almost two decades. It now lists the Einstein A-coefficients, statistical weights of the upper and lower levels of the transitions, a better system for the representation of quantum identifications, and enhanced referencing and uncertainty codes. In addition, there is a provision for making corrections to the broadening of line transitions due to line mixing.

  5. The HITRAN 2004 molecular spectroscopic database

    International Nuclear Information System (INIS)

    Rothman, L.S.; Jacquemart, D.; Barbe, A.

    2005-01-01

    This paper describes the status of the 2004 edition of the HITRAN molecular spectroscopic database. The HITRAN compilation consists of several components that serve as input for radiative transfer calculation codes: individual line parameters for the microwave through visible spectra of molecules in the gas phase; absorption cross-sections for molecules having dense spectral features, i.e., spectra in which the individual lines are unresolvable; individual line parameters and absorption cross-sections for bands in the ultra-violet; refractive indices of aerosols; tables and files of general properties associated with the database; and database management software. The line-by-line portion of the database contains spectroscopic parameters for 39 molecules including many of their isotopologues. The format of the section of the database on individual line parameters of HITRAN has undergone the most extensive enhancement in almost two decades. It now lists the Einstein A-coefficients, statistical weights of the upper and lower levels of the transitions, a better system for the representation of quantum identifications, and enhanced referencing and uncertainty codes. In addition, there is a provision for making corrections to the broadening of line transitions due to line mixing

  6. Precise and Fast Computation of the Gravitational Field of a General Finite Body and Its Application to the Gravitational Study of Asteroid Eros

    Energy Technology Data Exchange (ETDEWEB)

    Fukushima, Toshio, E-mail: Toshio.Fukushima@nao.ac.jp [National Astronomical Observatory/SOKENDAI, Ohsawa, Mitaka, Tokyo 181-8588 (Japan)

    2017-10-01

    In order to obtain the gravitational field of a general finite body inside its Brillouin sphere, we developed a new method to compute the field accurately. First, the body is assumed to consist of some layers in a certain spherical polar coordinate system and the volume mass density of each layer is expanded as a Maclaurin series of the radial coordinate. Second, the line integral with respect to the radial coordinate is analytically evaluated in a closed form. Third, the resulting surface integrals are numerically integrated by the split quadrature method using the double exponential rule. Finally, the associated gravitational acceleration vector is obtained by numerically differentiating the numerically integrated potential. Numerical experiments confirmed that the new method is capable of computing the gravitational field independently of the location of the evaluation point, namely whether inside, on the surface of, or outside the body. It can also provide sufficiently precise field values, say of 14–15 digits for the potential and of 9–10 digits for the acceleration. Furthermore, its computational efficiency is better than that of the polyhedron approximation. This is because the computational error of the new method decreases much faster than that of the polyhedron models when the number of required transcendental function calls increases. As an application, we obtained the gravitational field of 433 Eros from its shape model expressed as the 24 × 24 spherical harmonic expansion by assuming homogeneity of the object.

  7. Perturbed Angular Correlation (PAC)/NMR spectroscopic properties and dynamics of compounds containing metal ions

    DEFF Research Database (Denmark)

    Arcisauskaité, Vaida

    199mHg PAC and 199Hg NMR spectroscopic properties, nuclear quadrupole coupling constants, Q, asymmetry parameters, , and chemical shifts, , respectively, are the fingerprint of the local molecular and electronic structure, at the probed Hg nuclei. For this reason, these spectroscopic techniques...... computationally demanding Coupled Cluster results. We also determined to what degree the computationally cheaper approximate relativistic methods ZORA(-4) and SR-ZORA-4 at the DFT level can reproduce fully-relativistic results. As a result, we proposed reliable computational methods applicable to Hg binding sites...

  8. Spectroscopic (FT-IR, FT-Raman, UV, 1H and 13C NMR insights, electronic profiling and DFT computations on ({(E-[3-(1H-imidazol-1-yl-1-phenylpropylidene] amino}oxy(4-nitrophenylmethanone, an imidazole-bearing anti-Candida agent

    Directory of Open Access Journals (Sweden)

    Al-Wahaibi Lamya H.

    2018-02-01

    Full Text Available The anti-Candida agent, ({(E-[3-(1H-imidazol-1-yl-1-phenylpropylidene]amnio}oxy(4-nitropheny methanone (IPAONM, was subjected to comprehensive spectroscopic (FT-IR, FT-Raman, UV–Vis 1H and 13C NMR characterization as well as Hartree Fock and density functional theory computation studies. The selected optimized geometric bond lengths and bond angles of the IPAONM molecule were compared with the experimental values. The calculated wavenumbers have been scaled and compared with the experimental spectra. Mulliken charges and natural bond orbital analysis of the title molecule were calculated and interpreted. The energy and oscillator strengths of the IPAONM molecule were calculated by time-dependent density functional theory (TD-DFT. In addition, frontier molecular orbitals and molecular electrostatic potential diagram of the title compound were computed and analyzed. A study on the electronic properties, such as HOMO, HOMO-1, LUMO and LUMO+1 energies was carried out using TD-DFT approach. The 1H and 13C NMR chemical shift values of the title compound were calculated by the gauge independent atomic orbital method and compared with the experimental results.

  9. Application of a generalized Sherman–Morrison formula to the computation of network Green's functions and the construction of spanning trees

    International Nuclear Information System (INIS)

    Pozrikidis, C

    2015-01-01

    A recursive algorithm based on a generalization of the Sherman–Morrison formula is proposed for computing the generalized Green's function of an arbitrary network, regarded as the Moore–Penrose pseudoinverse of the graph Laplacian. The Green's function describes the nodal field established when a point source is applied at one node, while complementary point sinks of equal strength are applied at all other nodes to counterbalance the input. Starting with a network whose Green's function is known, such as the complete network described by a complete graph or the ring network described by a cycle graph, links are clipped or added to generate a desired configuration. The method is applied to study the dilapidation of a complete network into spanning trees by Monte Carlo simulation, and thereby confirm an exact formula for the node degree distribution. (paper)

  10. Kikuchi Disease with Generalized Lymph Node, Spleen and Subcutaneous Involvement Detected by Fluorine-18-Fluorodeoxyglucose Positron Emission Tomography/Computed Tomography

    Directory of Open Access Journals (Sweden)

    Alshaima Alshammari

    2016-06-01

    Full Text Available Kikuchi-Fujimoto disease, known as Kikuchi disease, is a rare benign and self-limiting disorder that typically affects the regional cervical lymph nodes. Generalized lymphadenopathy and extranodal involvement are rare. We report a rare case of a 19-yearold female with a history of persistent fever, nausea, and debilitating malaise. Fluorine-18-fluorodeoxyglucose positron emission tomography/computed tomography (18F-FDG PET/CT revealed multiple hypermetabolic generalized lymph nodes in the cervical, mediastinum, axillary, abdomen and pelvic regions with diffuse spleen, diffuse thyroid gland, and focal parotid involvement, bilaterally. In addition, subcutaneous lesions were noted in the left upper paraspinal and occipital regions. An excisional lymph node biopsy guided by 18F-FDG PET/CT revealed the patient’s diagnosis as Kikuchi syndrome.

  11. Computational Predictions of Volatile Anesthetic Interactions with the Microtubule Cytoskeleton: Implications for Side Effects of General Anesthesia

    Science.gov (United States)

    Craddock, Travis J. A.; St. George, Marc; Freedman, Holly; Barakat, Khaled H.; Damaraju, Sambasivarao; Hameroff, Stuart; Tuszynski, Jack A.

    2012-01-01

    The cytoskeleton is essential to cell morphology, cargo trafficking, and cell division. As the neuronal cytoskeleton is extremely complex, it is no wonder that a startling number of neurodegenerative disorders (including but not limited to Alzheimer’s disease, Parkinson’s disease and Huntington’s disease) share the common feature of a dysfunctional neuronal cytoskeleton. Recently, concern has been raised about a possible link between anesthesia, post-operative cognitive dysfunction, and the exacerbation of neurodegenerative disorders. Experimental investigations suggest that anesthetics bind to and affect cytoskeletal microtubules, and that anesthesia-related cognitive dysfunction involves microtubule instability, hyper-phosphorylation of the microtubule-associated protein tau, and tau separation from microtubules. However, exact mechanisms are yet to be identified. In this paper the interaction of anesthetics with the microtubule subunit protein tubulin is investigated using computer-modeling methods. Homology modeling, molecular dynamics simulations and surface geometry techniques were used to determine putative binding sites for volatile anesthetics on tubulin. This was followed by free energy based docking calculations for halothane (2-bromo-2-chloro-1,1,1-trifluoroethane) on the tubulin body, and C-terminal regions for specific tubulin isotypes. Locations of the putative binding sites, halothane binding energies and the relation to cytoskeleton function are reported in this paper. PMID:22761654

  12. Computational predictions of volatile anesthetic interactions with the microtubule cytoskeleton: implications for side effects of general anesthesia.

    Directory of Open Access Journals (Sweden)

    Travis J A Craddock

    Full Text Available The cytoskeleton is essential to cell morphology, cargo trafficking, and cell division. As the neuronal cytoskeleton is extremely complex, it is no wonder that a startling number of neurodegenerative disorders (including but not limited to Alzheimer's disease, Parkinson's disease and Huntington's disease share the common feature of a dysfunctional neuronal cytoskeleton. Recently, concern has been raised about a possible link between anesthesia, post-operative cognitive dysfunction, and the exacerbation of neurodegenerative disorders. Experimental investigations suggest that anesthetics bind to and affect cytoskeletal microtubules, and that anesthesia-related cognitive dysfunction involves microtubule instability, hyper-phosphorylation of the microtubule-associated protein tau, and tau separation from microtubules. However, exact mechanisms are yet to be identified. In this paper the interaction of anesthetics with the microtubule subunit protein tubulin is investigated using computer-modeling methods. Homology modeling, molecular dynamics simulations and surface geometry techniques were used to determine putative binding sites for volatile anesthetics on tubulin. This was followed by free energy based docking calculations for halothane (2-bromo-2-chloro-1,1,1-trifluoroethane on the tubulin body, and C-terminal regions for specific tubulin isotypes. Locations of the putative binding sites, halothane binding energies and the relation to cytoskeleton function are reported in this paper.

  13. Spectroscopic Classification of Seven Supernovae

    Science.gov (United States)

    Blanchard, P.; Gomez, S.; Nicholl, M.; Berger, E.

    2018-01-01

    We obtained optical spectroscopic observations of 7 transients reported to the Transient Name Server by the ATLAS survey (Tonry et al. 2011, PASP, 123, 58; Tonry et al., ATel #8680), the Pan-STARRS Survey for Transients (PSST; Huber et al., ATel #7153; http://star.pst.qub.ac.uk/ps1threepi/), DPAC and the ESA Gaia Photometric Science Alerts Team (http://gsaweb.ast.cam.ac.uk/alerts), and the Tsinghua University-National Astronomical Observatories of China Transient Survey (TNTS).

  14. Mid-infrared spectroscopic investigation

    International Nuclear Information System (INIS)

    Walter, L.; Vergo, N.; Salisbury, J.W.

    1987-01-01

    Mid-infrared spectroscopic research efforts are discussed. The development of a new instrumentation to permit advanced measurements in the mid-infrared region of the spectrum, the development of a special library of well-characterized mineral and rock specimens for interpretation of remote sensing data, and cooperative measurements of the spectral signatures of analogues of materials that may be present on the surfaces of asteroids, planets or their Moons are discussed

  15. Single nanoparticle tracking spectroscopic microscope

    Science.gov (United States)

    Yang, Haw [Moraga, CA; Cang, Hu [Berkeley, CA; Xu, Cangshan [Berkeley, CA; Wong, Chung M [San Gabriel, CA

    2011-07-19

    A system that can maintain and track the position of a single nanoparticle in three dimensions for a prolonged period has been disclosed. The system allows for continuously imaging the particle to observe any interactions it may have. The system also enables the acquisition of real-time sequential spectroscopic information from the particle. The apparatus holds great promise in performing single molecule spectroscopy and imaging on a non-stationary target.

  16. The inherent dangers of using computable general equilibrium models as a single integrated modelling framework for sustainability impact assessment. A critical note on Boehringer and Loeschel (2006)

    International Nuclear Information System (INIS)

    Scrieciu, S. Serban

    2007-01-01

    The search for methods of assessment that best evaluate and integrate the trade-offs and interactions between the economic, environmental and social components of development has been receiving a new impetus due to the requirement that sustainability concerns be incorporated into the policy formulation process. A paper forthcoming in Ecological Economics (Boehringer, C., Loeschel, A., in press. Computable general equilibrium models for sustainability impact assessment: status quo and prospects, Ecological Economics.) claims that Computable General Equilibrium (CGE) models may potentially represent the much needed 'back-bone' tool to carry out reliable integrated quantitative Sustainability Impact Assessments (SIAs). While acknowledging the usefulness of CGE models for some dimensions of SIA, this commentary questions the legitimacy of employing this particular economic modelling tool as a single integrating modelling framework for a comprehensive evaluation of the multi-dimensional, dynamic and complex interactions between policy and sustainability. It discusses several inherent dangers associated with the advocated prospects for the CGE modelling approach to contribute to comprehensive and reliable sustainability impact assessments. The paper warns that this reductionist viewpoint may seriously infringe upon the basic values underpinning the SIA process, namely a transparent, heterogeneous, balanced, inter-disciplinary, consultative and participatory take to policy evaluation and building of the evidence-base. (author)

  17. An Interaction of Economy and Environment in Dynamic Computable General Equilibrium Modelling with a Focus on Climate Change Issues in Korea : A Proto-type Model

    Energy Technology Data Exchange (ETDEWEB)

    Joh, Seung Hun; Dellink, Rob; Nam, Yunmi; Kim, Yong Gun; Song, Yang Hoon [Korea Environment Institute, Seoul (Korea)

    2000-12-01

    In the beginning of the 21st century, climate change is one of hottest issues in arena of both international environment and domestic one. During the COP6 meeting held in The Hague, over 10,000 people got together from the world. This report is a series of policy study on climate change in context of Korea. This study addresses on interactions of economy and environment in a perfect foresight dynamic computable general equilibrium with a focus on greenhouse gas mitigation strategy in Korea. The primary goal of this study is to evaluate greenhouse gas mitigation portfolios of changes in timing and magnitude with a particular focus on developing a methodology to integrate the bottom-up information on technical measures to reduce pollution into a top-down multi-sectoral computable general equilibrium framework. As a non-Annex I country Korea has been under strong pressure to declare GHG reduction commitment. Of particular concern is economic consequences GHG mitigation would accrue to the society. Various economic assessment have been carried out to address on the issue including analyses on cost, ancillary benefit, emission trading, so far. In this vein, this study on GHG mitigation commitment is a timely answer to climate change policy field. Empirical results available next year would be highly demanded in the situation. 62 refs., 13 figs., 9 tabs.

  18. A general computation model based on inverse analysis principle used for rheological analysis of W/O rapeseed and soybean oil emulsions

    Science.gov (United States)

    Vintila, Iuliana; Gavrus, Adinel

    2017-10-01

    The present research paper proposes the validation of a rigorous computation model used as a numerical tool to identify rheological behavior of complex emulsions W/O. Considering a three-dimensional description of a general viscoplastic flow it is detailed the thermo-mechanical equations used to identify fluid or soft material's rheological laws starting from global experimental measurements. Analyses are conducted for complex emulsions W/O having generally a Bingham behavior using the shear stress - strain rate dependency based on a power law and using an improved analytical model. Experimental results are investigated in case of rheological behavior for crude and refined rapeseed/soybean oils and four types of corresponding W/O emulsions using different physical-chemical composition. The rheological behavior model was correlated with the thermo-mechanical analysis of a plane-plane rheometer, oil content, chemical composition, particle size and emulsifier's concentration. The parameters of rheological laws describing the industrial oils and the W/O concentrated emulsions behavior were computed from estimated shear stresses using a non-linear regression technique and from experimental torques using the inverse analysis tool designed by A. Gavrus (1992-2000).

  19. Multi-pass spectroscopic ellipsometry

    International Nuclear Information System (INIS)

    Stehle, Jean-Louis; Samartzis, Peter C.; Stamataki, Katerina; Piel, Jean-Philippe; Katsoprinakis, George E.; Papadakis, Vassilis; Schimowski, Xavier; Rakitzis, T. Peter; Loppinet, Benoit

    2014-01-01

    Spectroscopic ellipsometry is an established technique, particularly useful for thickness measurements of thin films. It measures polarization rotation after a single reflection of a beam of light on the measured substrate at a given incidence angle. In this paper, we report the development of multi-pass spectroscopic ellipsometry where the light beam reflects multiple times on the sample. We have investigated both theoretically and experimentally the effect of sample reflectivity, number of reflections (passes), angles of incidence and detector dynamic range on ellipsometric observables tanΨ and cosΔ. The multiple pass approach provides increased sensitivity to small changes in Ψ and Δ, opening the way for single measurement determination of optical thickness T, refractive index n and absorption coefficient k of thin films, a significant improvement over the existing techniques. Based on our results, we discuss the strengths, the weaknesses and possible applications of this technique. - Highlights: • We present multi-pass spectroscopic ellipsometry (MPSE), a multi-pass approach to ellipsometry. • Different detectors, samples, angles of incidence and number of passes were tested. • N passes improve polarization ratio sensitivity to the power of N. • N reflections improve phase shift sensitivity by a factor of N. • MPSE can significantly improve thickness measurements in thin films

  20. Spectroscopic amplifier for pin diode

    International Nuclear Information System (INIS)

    Alonso M, M. S.; Hernandez D, V. M.; Vega C, H. R.

    2014-10-01

    The photodiode remains the basic choice for the photo-detection and is widely used in optical communications, medical diagnostics and field of corpuscular radiation. In detecting radiation it has been used for monitoring radon and its progeny and inexpensive spectrometric systems. The development of a spectroscopic amplifier for Pin diode is presented which has the following characteristics: canceler Pole-Zero (P/Z) with a time constant of 8 μs; constant gain of 57, suitable for the acquisition system; 4th integrator Gaussian order to waveform change of exponential input to semi-Gaussian output and finally a stage of baseline restorer which prevents Dc signal contribution to the next stage. The operational amplifier used is the TLE2074 of BiFET technology of Texas Instruments with 10 MHz bandwidth, 25 V/μs of slew rate and a noise floor of 17 nv/(Hz)1/2. The integrated circuit has 4 operational amplifiers and in is contained the total of spectroscopic amplifier that is the goal of electronic design. The results show like the exponential input signal is converted to semi-Gaussian, modifying only the amplitude according to the specifications in the design. The total system is formed by the detector, which is the Pin diode, a sensitive preamplifier to the load, the spectroscopic amplifier that is what is presented and finally a pulse height analyzer (Mca) which is where the spectrum is shown. (Author)

  1. ProtDCal: A program to compute general-purpose-numerical descriptors for sequences and 3D-structures of proteins.

    Science.gov (United States)

    Ruiz-Blanco, Yasser B; Paz, Waldo; Green, James; Marrero-Ponce, Yovani

    2015-05-16

    The exponential growth of protein structural and sequence databases is enabling multifaceted approaches to understanding the long sought sequence-structure-function relationship. Advances in computation now make it possible to apply well-established data mining and pattern recognition techniques to these data to learn models that effectively relate structure and function. However, extracting meaningful numerical descriptors of protein sequence and structure is a key issue that requires an efficient and widely available solution. We here introduce ProtDCal, a new computational software suite capable of generating tens of thousands of features considering both sequence-based and 3D-structural descriptors. We demonstrate, by means of principle component analysis and Shannon entropy tests, how ProtDCal's sequence-based descriptors provide new and more relevant information not encoded by currently available servers for sequence-based protein feature generation. The wide diversity of the 3D-structure-based features generated by ProtDCal is shown to provide additional complementary information and effectively completes its general protein encoding capability. As demonstration of the utility of ProtDCal's features, prediction models of N-linked glycosylation sites are trained and evaluated. Classification performance compares favourably with that of contemporary predictors of N-linked glycosylation sites, in spite of not using domain-specific features as input information. ProtDCal provides a friendly and cross-platform graphical user interface, developed in the Java programming language and is freely available at: http://bioinf.sce.carleton.ca/ProtDCal/ . ProtDCal introduces local and group-based encoding which enhances the diversity of the information captured by the computed features. Furthermore, we have shown that adding structure-based descriptors contributes non-redundant additional information to the features-based characterization of polypeptide systems. This

  2. Possible Radiation-Induced Damage to the Molecular Structure of Wooden Artifacts Due to Micro-Computed Tomography, Handheld X-Ray Fluorescence, and X-Ray Photoelectron Spectroscopic Techniques

    Directory of Open Access Journals (Sweden)

    Madalena Kozachuk

    2016-05-01

    Full Text Available This study was undertaken to ascertain whether radiation produced by X-ray photoelectron spectroscopy (XPS, micro-computed tomography (μCT and/or portable handheld X-ray fluorescence (XRF equipment might damage wood artifacts during analysis. Changes at the molecular level were monitored by Fourier transform infrared (FTIR analysis. No significant changes in FTIR spectra were observed as a result of μCT or handheld XRF analysis. No substantial changes in the collected FTIR spectra were observed when XPS analytical times on the order of minutes were used. However, XPS analysis collected over tens of hours did produce significant changes in the FTIR spectra.

  3. HIV-related risk behaviors among the general population: a survey using Audio Computer-Assisted Self-Interview in 3 cities in Vietnam.

    Science.gov (United States)

    Vu, Lan T H; Nadol, Patrick; Le, Linh Cu

    2015-03-01

    This study used a confidential survey method-namely, Audio Computer-Assisted Self-Interview (ACASI)-to gather data about HIV-related risk knowledge/behaviors among the general population in Vietnam. The study sample included 1371 people aged 15 to 49 years in 3 cities-Hanoi, Da nang, and Can Tho. Results indicated that 7% of participants had ever had nonconsensual sex, and 3.6% of them had ever had a one-night stand. The percentage of male participants reported to ever have sex with sex workers was 9.6% and to ever inject drugs was 4.3%. The proportion of respondents who had ever tested for HIV was 17.6%. The risk factors and attitudes reported in the survey indicate the importance of analyzing risk behaviors related to HIV infection among the general population. Young people, especially men in more urbanized settings, are engaging in risky behaviors and may act as a "bridge" for the transmission of HIV from high-risk groups to the general population in Vietnam. © 2012 APJPH.

  4. The HITRAN2016 molecular spectroscopic database

    Science.gov (United States)

    Gordon, I. E.; Rothman, L. S.; Hill, C.; Kochanov, R. V.; Tan, Y.; Bernath, P. F.; Birk, M.; Boudon, V.; Campargue, A.; Chance, K. V.; Drouin, B. J.; Flaud, J.-M.; Gamache, R. R.; Hodges, J. T.; Jacquemart, D.; Perevalov, V. I.; Perrin, A.; Shine, K. P.; Smith, M.-A. H.; Tennyson, J.; Toon, G. C.; Tran, H.; Tyuterev, V. G.; Barbe, A.; Császár, A. G.; Devi, V. M.; Furtenbacher, T.; Harrison, J. J.; Hartmann, J.-M.; Jolly, A.; Johnson, T. J.; Karman, T.; Kleiner, I.; Kyuberis, A. A.; Loos, J.; Lyulin, O. M.; Massie, S. T.; Mikhailenko, S. N.; Moazzen-Ahmadi, N.; Müller, H. S. P.; Naumenko, O. V.; Nikitin, A. V.; Polyansky, O. L.; Rey, M.; Rotger, M.; Sharpe, S. W.; Sung, K.; Starikova, E.; Tashkun, S. A.; Auwera, J. Vander; Wagner, G.; Wilzewski, J.; Wcisło, P.; Yu, S.; Zak, E. J.

    2017-12-01

    This paper describes the contents of the 2016 edition of the HITRAN molecular spectroscopic compilation. The new edition replaces the previous HITRAN edition of 2012 and its updates during the intervening years. The HITRAN molecular absorption compilation is composed of five major components: the traditional line-by-line spectroscopic parameters required for high-resolution radiative-transfer codes, infrared absorption cross-sections for molecules not yet amenable to representation in a line-by-line form, collision-induced absorption data, aerosol indices of refraction, and general tables such as partition sums that apply globally to the data. The new HITRAN is greatly extended in terms of accuracy, spectral coverage, additional absorption phenomena, added line-shape formalisms, and validity. Moreover, molecules, isotopologues, and perturbing gases have been added that address the issues of atmospheres beyond the Earth. Of considerable note, experimental IR cross-sections for almost 300 additional molecules important in different areas of atmospheric science have been added to the database. The compilation can be accessed through www.hitran.org. Most of the HITRAN data have now been cast into an underlying relational database structure that offers many advantages over the long-standing sequential text-based structure. The new structure empowers the user in many ways. It enables the incorporation of an extended set of fundamental parameters per transition, sophisticated line-shape formalisms, easy user-defined output formats, and very convenient searching, filtering, and plotting of data. A powerful application programming interface making use of structured query language (SQL) features for higher-level applications of HITRAN is also provided.

  5. Assessment of coronary calcification using calibrated mass score with two different multidetector computed tomography scanners in the Copenhagen General Population Study

    DEFF Research Database (Denmark)

    Fuchs, Andreas; Groen, Jaap M; Arnold, Ben A

    2017-01-01

    OBJECTIVE: Population studies have shown coronary calcium score to improve risk stratification in subjects suspected for cardiovascular disease. The aim of this work was to assess the validity of multidetector computed tomography (MDCT) for measurement of calibrated mass scores (MS) in a phantom...... study, and to investigate inter-scanner variability for MS and Agaston score (AS) recorded in a population study on two different high-end MDCT scanners. MATERIALS AND METHODS: A calcium phantom was scanned by a first (A) and second (B) generation 320-MDCT. MS was measured for each calcium deposit from...... repeated measurements in each scanner and compared to known physical phantom mass. Random samples of human subjects from the Copenhagen General Population Study were scanned with scanner A (N=254) and scanner B (N=253) where MS and AS distributions of these two groups were compared. RESULTS: The mean total...

  6. Association between aortic valve calcification measured on non-contrast computed tomography and aortic valve stenosis in the general population

    DEFF Research Database (Denmark)

    Paulsen, Niels Herluf; Bønløkke Carlsen, Bjarke; Dahl, Jordi Sanchez

    2016-01-01

    BACKGROUND: Aortic valve calcification (AVC) measured on non-contrast computed tomography (CT) has shown correlation to severity of aortic valve stenosis (AS) and mortality in patients with known AS. The aim of this study was to determine the association of CT verified AVC and subclinical...... AS in a general population undergoing CT. METHODS: CT scans from 566 randomly selected male participants (age 65-74) in the Danish cardiovascular screening study (DANCAVAS) were analyzed for AVC. All participants with a moderately or severely increased AVC score (≥300 arbitrary units (AU)) and a matched control...... ICD leads 16 individuals were excluded from the AVC scoring. Moderate or severe increased AVC was observed in 10.7% (95% CI: 8.4-13.7). Echocardiography was performed in 101 individuals; 32.7% (95% CI: 21.8 to 46.0) with moderate or high AVC score had moderate or severe AS, while none with no or low...

  7. A SPECTROSCOPIC AND PHOTOMETRIC SURVEY OF NOVAE IN M31

    International Nuclear Information System (INIS)

    Shafter, A. W.; Darnley, M. J.; Bode, M. F.; Hounsell, R. A.; Hornoch, K.; Filippenko, A. V.; Chornock, R.; Ciardullo, R.; Misselt, K. A.; Matheson, T.

    2011-01-01

    We report the results of a multi-year spectroscopic and photometric survey of novae in M31 that resulted in a total of 53 spectra of 48 individual nova candidates. Two of these, M31N 1995-11e and M31N 2007-11g, were revealed to be long-period Mira variables, not novae. These data double the number of spectra extant for novae in M31 through the end of 2009 and bring to 91 the number of M31 novae with known spectroscopic classifications. We find that 75 novae (82%) are confirmed or likely members of the Fe II spectroscopic class, with the remaining 16 novae (18%) belonging to the He/N (and related) classes. These numbers are consistent with those found for Galactic novae. We find no compelling evidence that spectroscopic class depends sensitively on spatial position or population within M31 (i.e., bulge versus disk), although the distribution for He/N systems appears slightly more extended than that for the Fe II class. We confirm the existence of a correlation between speed class and ejection velocity (based on line width), as in the case of Galactic novae. Follow-up photometry allowed us to determine light-curve parameters for a total of 47 of the 91 novae with known spectroscopic class. We confirm that more luminous novae generally fade the fastest and that He/N novae are typically faster and brighter than their Fe II counterparts. In addition, we find a weak dependence of nova speed class on position in M31, with the spatial distribution of the fastest novae being slightly more extended than that of slower novae.

  8. Mossbauer spectroscopic studies in ferroboron

    Science.gov (United States)

    Yadav, Ravi Kumar; Govindaraj, R.; Amarendra, G.

    2017-05-01

    Mossbauer spectroscopic studies have been carried out in a detailed manner on ferroboron in order to understand the local structure and magnetic properties of the system. Evolution of the local structure and magnetic properties of the amorphous and crystalline phases and their thermal stability have been addressed in a detailed manner in this study. Role of bonding between Fe 4s and/or 4p electrons with valence electrons of boron (2s,2p) in influencing the stability and magnetic properties of Fe-B system is elucidated.

  9. Assessment of health and economic effects by PM2.5 pollution in Beijing: a combined exposure-response and computable general equilibrium analysis.

    Science.gov (United States)

    Wang, Guizhi; Gu, SaiJu; Chen, Jibo; Wu, Xianhua; Yu, Jun

    2016-12-01

    Assessment of the health and economic impacts of PM2.5 pollution is of great importance for urban air pollution prevention and control. In this study, we evaluate the damage of PM2.5 pollution using Beijing as an example. First, we use exposure-response functions to estimate the adverse health effects due to PM2.5 pollution. Then, the corresponding labour loss and excess medical expenditure are computed as two conducting variables. Finally, different from the conventional valuation methods, this paper introduces the two conducting variables into the computable general equilibrium (CGE) model to assess the impacts on sectors and the whole economic system caused by PM2.5 pollution. The results show that, substantial health effects of the residents in Beijing from PM2.5 pollution occurred in 2013, including 20,043 premature deaths and about one million other related medical cases. Correspondingly, using the 2010 social accounting data, Beijing gross domestic product loss due to the health impact of PM2.5 pollution is estimated as 1286.97 (95% CI: 488.58-1936.33) million RMB. This demonstrates that PM2.5 pollution not only has adverse health effects, but also brings huge economic loss.

  10. Iterative algorithm to compute the maximal and stabilising solutions of a general class of discrete-time Riccati-type equations

    Science.gov (United States)

    Dragan, Vasile; Morozan, Toader; Stoica, Adrian-Mihail

    2010-04-01

    In this article an iterative method to compute the maximal solution and the stabilising solution, respectively, of a wide class of discrete-time nonlinear equations on the linear space of symmetric matrices is proposed. The class of discrete-time nonlinear equations under consideration contains, as special cases, different types of discrete-time Riccati equations involved in various control problems for discrete-time stochastic systems. This article may be viewed as an addendum of the work of Dragan and Morozan (Dragan, V. and Morozan, T. (2009), 'A Class of Discrete Time Generalized Riccati Equations', Journal of Difference Equations and Applications, first published on 11 December 2009 (iFirst), doi: 10.1080/10236190802389381) where necessary and sufficient conditions for the existence of the maximal solution and stabilising solution of this kind of discrete-time nonlinear equations are given. The aim of this article is to provide a procedure for numerical computation of the maximal solution and the stabilising solution, respectively, simpler than the method based on the Newton-Kantorovich algorithm.

  11. Comparison of one-particle basis set extrapolation to explicitly correlated methods for the calculation of accurate quartic force fields, vibrational frequencies, and spectroscopic constants: application to H2O, N2H+, NO2+, and C2H2.

    Science.gov (United States)

    Huang, Xinchuan; Valeev, Edward F; Lee, Timothy J

    2010-12-28

    One-particle basis set extrapolation is compared with one of the new R12 methods for computing highly accurate quartic force fields (QFFs) and spectroscopic data, including molecular structures, rotational constants, and vibrational frequencies for the H(2)O, N(2)H(+), NO(2)(+), and C(2)H(2) molecules. In general, agreement between the spectroscopic data computed from the best R12 and basis set extrapolation methods is very good with the exception of a few parameters for N(2)H(+) where it is concluded that basis set extrapolation is still preferred. The differences for H(2)O and NO(2)(+) are small and it is concluded that the QFFs from both approaches are more or less equivalent in accuracy. For C(2)H(2), however, a known one-particle basis set deficiency for C-C multiple bonds significantly degrades the quality of results obtained from basis set extrapolation and in this case the R12 approach is clearly preferred over one-particle basis set extrapolation. The R12 approach used in the present study was modified in order to obtain high precision electronic energies, which are needed when computing a QFF. We also investigated including core-correlation explicitly in the R12 calculations, but conclude that current approaches are lacking. Hence core-correlation is computed as a correction using conventional methods. Considering the results for all four molecules, it is concluded that R12 methods will soon replace basis set extrapolation approaches for high accuracy electronic structure applications such as computing QFFs and spectroscopic data for comparison to high-resolution laboratory or astronomical observations, provided one uses a robust R12 method as we have done here. The specific R12 method used in the present study, CCSD(T)(R12), incorporated a reformulation of one intermediate matrix in order to attain machine precision in the electronic energies. Final QFFs for N(2)H(+) and NO(2)(+) were computed, including basis set extrapolation, core-correlation, scalar

  12. Synthesis, characterization and investigation of the spectroscopic properties of novel peripherally 2,3,5-trimethylphenoxy substituted Cu and Co phthalocyanines, the computational and experimental studies of the 4-(2,3,5-trimethylphenoxyphthalonitrile

    Directory of Open Access Journals (Sweden)

    Nesuhi Akdemir

    2016-11-01

    Full Text Available 4-(2,3,5-trimethylphenoxyphthalonitrile (3 was firstly prepared via aromatic nucleophilic substitution reaction and characterized by FT-IR, mass spectrometry, 1H and 13C NMR techniques. The molecular structure of the compound (3 was optimized using Density Functional Theory (DFT/B3LYP method with 6-311G(d,p basis set in the ground state. The molecular geometric parameters which were obtained by X-ray single crystal diffraction method and the spectral results were compared with computed bond lengths and angles, vibrational frequencies and 1H, 13C NMR chemical shifts values of the compound (3. Also, Cu(II and Co(II phthalocyanines were synthesized by the treatment of dinitrile derivative with anhydrous CuCl2 or CoCl2 under N2 atmosphere in dry n-pentanol at 140oC. The new compounds have been determined by elemental analysis, FT-IR and electronic absorption. The UV-Vis spectra of the Cu(II and Co(II phthalocyanines were recorded with different concentration in THF and also with different solvents as DMF, DMSO, DCM, CHCl3, toluene.

  13. Spectroscopic (FT-IR, FT-Raman, UV, 1H and 13C NMR) profiling and computational studies on methyl 5-methoxy-1H-indole-2-carboxylate: A potential precursor to biologically active molecules

    Science.gov (United States)

    Almutairi, Maha S.; Xavier, S.; Sathish, M.; Ghabbour, Hazem A.; Sebastian, S.; Periandy, S.; Al-Wabli, Reem I.; Attia, Mohamed I.

    2017-04-01

    Methyl 5-methoxy-1H-indole-2-carboxylate (MMIC) was prepared via esterification of commercially available 5-methoxyindole-2-carboxylic acid. The title molecule MMIC was characterised using FT-IR and FT-Raman in the ranges of 4000-500 and 4000-50 cm-1, respectively. The fundamental modes of the vibrations were assigned and the UV-visible spectrum of the MMIC molecule was recorded in the range of 200-400 nm to explore its electronic nature. The HOMO-LUMO energy distribution was calculated and the bonding and anti-bonding structures of the title molecule were studied and analysed using the natural bond orbital (NBO) approach. The reactivity of the MMIC molecule was also investigated and both the positive and negative centres of the molecule were identified using chemical descriptors and molecular electrostatic potential (MEP) analysis. The chemical shifts of the 1H and 13C NMR spectra were noted and the magnetic field environment of the MMIC molecule are discussed. The non-linear optical (NLO) properties of the title molecule were studied based on its calculated values of polarisability and hyperpolarisability. All computations were obtained by DFT methods using the 6-311++G (d,p) basis set.

  14. A Fully Customized Baseline Removal Framework for Spectroscopic Applications.

    Science.gov (United States)

    Giguere, Stephen; Boucher, Thomas; Carey, C J; Mahadevan, Sridhar; Dyar, M Darby

    2017-07-01

    The task of proper baseline or continuum removal is common to nearly all types of spectroscopy. Its goal is to remove any portion of a signal that is irrelevant to features of interest while preserving any predictive information. Despite the importance of baseline removal, median or guessed default parameters are commonly employed, often using commercially available software supplied with instruments. Several published baseline removal algorithms have been shown to be useful for particular spectroscopic applications but their generalizability is ambiguous. The new Custom Baseline Removal (Custom BLR) method presented here generalizes the problem of baseline removal by combining operations from previously proposed methods to synthesize new correction algorithms. It creates novel methods for each technique, application, and training set, discovering new algorithms that maximize the predictive accuracy of the resulting spectroscopic models. In most cases, these learned methods either match or improve on the performance of the best alternative. Examples of these advantages are shown for three different scenarios: quantification of components in near-infrared spectra of corn and laser-induced breakdown spectroscopy data of rocks, and classification/matching of minerals using Raman spectroscopy. Software to implement this optimization is available from the authors. By removing subjectivity from this commonly encountered task, Custom BLR is a significant step toward completely automatic and general baseline removal in spectroscopic and other applications.

  15. An improved synthesis, spectroscopic (FT-IR, NMR) study and DFT computational analysis (IR, NMR, UV-Vis, MEP diagrams, NBO, NLO, FMO) of the 1,5-methanoazocino[4,3-b]indole core structure

    Science.gov (United States)

    Uludağ, Nesimi; Serdaroğlu, Goncagül

    2018-03-01

    This study examines the synthesis of azocino[4,3-b]indole structure, which constitutes the tetracyclic framework of uleine, dasycarpidoneand tubifolidineas well as ABDE substructure of the strychnosalkaloid family. It has been synthesized by Fischer indolization of 2 and through the cylization of 4 by 2,3-dichlor-5-6-dicyanobenzoquinone (DDQ). 1H and 1C NMR chemical shifts have been predicted with GIAO approach and the calculated chemical shifts show very good agreement with observed shifts. FT-IR spectroscopy is important for the analysis of functional groups of synthesized compounds and we also supported FT-IR vibrational analysis with computational IR analysis. The vibrational spectral analysis was performed at B3LYP level of the theory in both the gas and the water phases and it was compared with the observed IR values for the important functional groups. The DFT calculations have been conducted to determine the most stable structure of the 1,2,3,4,5,6,7-Hexahydro-1,5-methanoazocino [4,3-b] indole (5). The Frontier Molecular Orbital Analysis, quantum chemical parameters, physicochemical properties have been predicted by using the same theory of level in both gas phase and the water phase, at 631 + g** and 6311++g** basis sets. TD- DFT calculations have been performed to predict the UV- Vis spectral analysis for this synthesized molecule. The Natural Bond Orbital (NBO) analysis have been performed at B3LYP level of theory to elucidate the intra-molecular interactions such as electron delocalization and conjugative interactions. NLO calculations were conducted to obtain the electric dipole moment and polarizability of the title compound.

  16. SPECTROSCOPIC AND INTERFEROMETRIC MEASUREMENTS OF NINE K GIANT STARS

    Energy Technology Data Exchange (ETDEWEB)

    Baines, Ellyn K. [Remote Sensing Division, Naval Research Laboratory, 4555 Overlook Avenue SW, Washington, DC 20375 (United States); Döllinger, Michaela P. [Max-Planck-Institut für Astronomie, Königstuhl 17, D-69117 Heidelberg (Germany); Guenther, Eike W.; Hatzes, Artie P. [Thüringer Landessternwarte Tautenburg, Sternwarte 5, D-07778 Tautenburg (Germany); Hrudkovu, Marie [Isaac Newton Group of Telescopes, Apartado de Correos 321, E-387 00 Santa Cruz de la Palma, Canary Islands (Spain); Belle, Gerard T. van, E-mail: ellyn.baines@nrl.navy.mil [Lowell Observatory, Flagstaff, AZ 86001 (United States)

    2016-09-01

    We present spectroscopic and interferometric measurements for a sample of nine K giant stars. These targets are of particular interest because they are slated for stellar oscillation observations. Our improved parameters will directly translate into reduced errors in the final masses for these stars when interferometric radii and asteroseismic densities are combined. Here, we determine each star’s limb-darkened angular diameter, physical radius, luminosity, bolometric flux, effective temperature, surface gravity, metallicity, and mass. When we compare our interferometric and spectroscopic results, we find no systematic offsets in the diameters and the values generally agree within the errors. Our interferometric temperatures for seven of the nine stars are hotter than those determined from spectroscopy with an average difference of about 380 K.

  17. Spectroscopic data bank of nuclear quadrupole resonance

    International Nuclear Information System (INIS)

    Grechishkin, V.S.; Grechishkina, R.V.

    1997-01-01

    Capabilities of a special spectroscopic database application program are described. The work conducted has demonstrated the efficiency of the Microsoft Office package for control of spectroscopic databases and analysis of technological mixtures in a field of radio spectroscopy like nuclear quadrupole resonance

  18. Synthesis and spectroscopic properties of homo- and ...

    Indian Academy of Sciences (India)

    Unknown

    Mehrotra. Synthesis and spectroscopic properties of homo- and heterobimetallic complexes of oxovanadium(V). † ... Spectroscopic (IR, UV–Vis and (1H, 27Al, 51V) NMR) properties of the new com- plexes have been investigated and their ... refluxed under a fractionating column (10 cm), fol- lowed by continuous azeotropic ...

  19. Statistical properties of spectroscopic binary stars

    NARCIS (Netherlands)

    Hogeveen, S.J.

    1992-01-01

    As part of a study of the mass-ratio distribution of spectroscopic binary stars, the statistical properties of the systems in the Eighth Catalogue of the Orbital Elements of Spectroscopic Binary Stars, compiled by Batten et al. (1989), are investigated. Histograms are presented of the

  20. Raman Spectroscopic Studies of Methane Gas Hydrates

    DEFF Research Database (Denmark)

    Hansen, Susanne Brunsgaard; Berg, Rolf W.

    2009-01-01

    A brief review of the Raman spectroscopic studies of methane gas hydrates is given, supported by some new measurements done in our laboratory.......A brief review of the Raman spectroscopic studies of methane gas hydrates is given, supported by some new measurements done in our laboratory....

  1. Synthesis, molecular structure, spectroscopic investigations and ...

    Indian Academy of Sciences (India)

    The spectroscopic properties of the title compound have beeninvestigated by using IR, UV–Vis and ¹H NMR techniques. The molecular geometry and spectroscopic data of the title compound have been calculated by using the density functional method (B3LYP) invoking 6-311G(d,p) basis set. UV-Vis spectra of the two ...

  2. Accurate spectroscopic characterization of protonated oxirane: a potential prebiotic species in Titan's atmosphere

    Energy Technology Data Exchange (ETDEWEB)

    Puzzarini, Cristina [Dipartimento di Chimica " Giacomo Ciamician," Università di Bologna, Via Selmi 2, I-40126 Bologna (Italy); Ali, Ashraf [NASA Goddard Space Flight Center, Greenbelt, MD 20771 (United States); Biczysko, Malgorzata; Barone, Vincenzo, E-mail: cristina.puzzarini@unibo.it [Scuola Normale Superiore, Piazza dei Cavalieri 7, I-56126 Pisa (Italy)

    2014-09-10

    An accurate spectroscopic characterization of protonated oxirane has been carried out by means of state-of-the-art computational methods and approaches. The calculated spectroscopic parameters from our recent computational investigation of oxirane together with the corresponding experimental data available were used to assess the accuracy of our predicted rotational and IR spectra of protonated oxirane. We found an accuracy of about 10 cm{sup –1} for vibrational transitions (fundamentals as well as overtones and combination bands) and, in relative terms, of 0.1% for rotational transitions. We are therefore confident that the spectroscopic data provided herein are a valuable support for the detection of protonated oxirane not only in Titan's atmosphere but also in the interstellar medium.

  3. Association between aortic valve calcification measured on non-contrast computed tomography and aortic valve stenosis in the general population.

    Science.gov (United States)

    Paulsen, Niels Herluf; Carlsen, Bjarke Bønløkke; Dahl, Jordi Sanchez; Carter-Storch, Rasmus; Christensen, Nicolaj Lyhne; Khurrami, Lida; Møller, Jacob Eifer; Lindholt, Jes Sandal; Diederichsen, Axel Cosmus Pyndt

    2016-01-01

    Aortic valve calcification (AVC) measured on non-contrast computed tomography (CT) has shown correlation to severity of aortic valve stenosis (AS) and mortality in patients with known AS. The aim of this study was to determine the association of CT verified AVC and subclinical AS in a general population undergoing CT. CT scans from 566 randomly selected male participants (age 65-74) in the Danish cardiovascular screening study (DANCAVAS) were analyzed for AVC. All participants with a moderately or severely increased AVC score (≥300 arbitrary units (AU)) and a matched control group were invited for a supplementary echocardiography. AS was graded by indexed aortic valve area (AVAi) on echocardiography as moderate 0.6-0.85 cm(2)/m(2) and severe AVC scoring. Moderate or severe increased AVC was observed in 10.7% (95% CI: 8.4-13.7). Echocardiography was performed in 101 individuals; 32.7% (95% CI: 21.8 to 46.0) with moderate or high AVC score had moderate or severe AS, while none with no or low AVC. A ROC analysis defined an AVC score ≥588 AU to be suggestive of moderate or severe AS (AUC 0.89 ± 0.04, sensitivity 83% and specificity 87%). In the univariate analyses, AVC was the only variable significantly associated with AS. This study indicates an association between CT verified AVC and subclinical AS. Copyright © 2016 Society of Cardiovascular Computed Tomography. Published by Elsevier Inc. All rights reserved.

  4. Human Computation

    CERN Multimedia

    CERN. Geneva

    2008-01-01

    What if people could play computer games and accomplish work without even realizing it? What if billions of people collaborated to solve important problems for humanity or generate training data for computers? My work aims at a general paradigm for doing exactly that: utilizing human processing power to solve computational problems in a distributed manner. In particular, I focus on harnessing human time and energy for addressing problems that computers cannot yet solve. Although computers have advanced dramatically in many respects over the last 50 years, they still do not possess the basic conceptual intelligence or perceptual capabilities...

  5. Computational Composites

    DEFF Research Database (Denmark)

    Vallgårda, Anna K. A.

    The problematic addressed in the dissertation is generally shaped by a sensation that something is amiss within the area of Ubiquitous Computing. Ubiquitous Computing as a vision—as a program—sets out to challenge the idea of the computer as a desktop computer and to explore the potential...... of the new microprocessors and network technologies. However, the understanding of the computer represented within this program poses a challenge for the intentions of the program. The computer is understood as a multitude of invisible intelligent information devices which confines the computer as a tool...... to solve well-defined problems within specified contexts—something that rarely exists in practice. Nonetheless, the computer will continue to grow more ubiquitous as moore's law still apply and as its components become ever cheaper. The question is how, and for what we will use it? How will it...

  6. Computer programming and computer systems

    CERN Document Server

    Hassitt, Anthony

    1966-01-01

    Computer Programming and Computer Systems imparts a "reading knowledge? of computer systems.This book describes the aspects of machine-language programming, monitor systems, computer hardware, and advanced programming that every thorough programmer should be acquainted with. This text discusses the automatic electronic digital computers, symbolic language, Reverse Polish Notation, and Fortran into assembly language. The routine for reading blocked tapes, dimension statements in subroutines, general-purpose input routine, and efficient use of memory are also elaborated.This publication is inten

  7. Enhancing Classification Performance of Functional Near-Infrared Spectroscopy- Brain-Computer Interface Using Adaptive Estimation of General Linear Model Coefficients.

    Science.gov (United States)

    Qureshi, Nauman Khalid; Naseer, Noman; Noori, Farzan Majeed; Nazeer, Hammad; Khan, Rayyan Azam; Saleem, Sajid

    2017-01-01

    In this paper, a novel methodology for enhanced classification of functional near-infrared spectroscopy (fNIRS) signals utilizable in a two-class [motor imagery (MI) and rest; mental rotation (MR) and rest] brain-computer interface (BCI) is presented. First, fNIRS signals corresponding to MI and MR are acquired from the motor and prefrontal cortex, respectively, afterward, filtered to remove physiological noises. Then, the signals are modeled using the general linear model, the coefficients of which are adaptively estimated using the least squares technique. Subsequently, multiple feature combinations of estimated coefficients were used for classification. The best classification accuracies achieved for five subjects, for MI versus rest are 79.5, 83.7, 82.6, 81.4, and 84.1% whereas those for MR versus rest are 85.5, 85.2, 87.8, 83.7, and 84.8%, respectively, using support vector machine. These results are compared with the best classification accuracies obtained using the conventional hemodynamic response. By means of the proposed methodology, the average classification accuracy obtained was significantly higher ( p  classification-performance fNIRS-BCI.

  8. Macroeconomic impact of a mild influenza pandemic and associated policies in Thailand, South Africa and Uganda: a computable general equilibrium analysis.

    Science.gov (United States)

    Smith, Richard D; Keogh-Brown, Marcus R

    2013-11-01

    Previous research has demonstrated the value of macroeconomic analysis of the impact of influenza pandemics. However, previous modelling applications focus on high-income countries and there is a lack of evidence concerning the potential impact of an influenza pandemic on lower- and middle-income countries. To estimate the macroeconomic impact of pandemic influenza in Thailand, South Africa and Uganda with particular reference to pandemic (H1N1) 2009. A single-country whole-economy computable general equilibrium (CGE) model was set up for each of the three countries in question and used to estimate the economic impact of declines in labour attributable to morbidity, mortality and school closure. Overall GDP impacts were less than 1% of GDP for all countries and scenarios. Uganda's losses were proportionally larger than those of Thailand and South Africa. Labour-intensive sectors suffer the largest losses. The economic cost of unavoidable absence in the event of an influenza pandemic could be proportionally larger for low-income countries. The cost of mild pandemics, such as pandemic (H1N1) 2009, appears to be small, but could increase for more severe pandemics and/or pandemics with greater behavioural change and avoidable absence. © 2013 John Wiley & Sons Ltd.

  9. Enhancing Classification Performance of Functional Near-Infrared Spectroscopy- Brain–Computer Interface Using Adaptive Estimation of General Linear Model Coefficients

    Directory of Open Access Journals (Sweden)

    Nauman Khalid Qureshi

    2017-07-01

    Full Text Available In this paper, a novel methodology for enhanced classification of functional near-infrared spectroscopy (fNIRS signals utilizable in a two-class [motor imagery (MI and rest; mental rotation (MR and rest] brain–computer interface (BCI is presented. First, fNIRS signals corresponding to MI and MR are acquired from the motor and prefrontal cortex, respectively, afterward, filtered to remove physiological noises. Then, the signals are modeled using the general linear model, the coefficients of which are adaptively estimated using the least squares technique. Subsequently, multiple feature combinations of estimated coefficients were used for classification. The best classification accuracies achieved for five subjects, for MI versus rest are 79.5, 83.7, 82.6, 81.4, and 84.1% whereas those for MR versus rest are 85.5, 85.2, 87.8, 83.7, and 84.8%, respectively, using support vector machine. These results are compared with the best classification accuracies obtained using the conventional hemodynamic response. By means of the proposed methodology, the average classification accuracy obtained was significantly higher (p < 0.05. These results serve to demonstrate the feasibility of developing a high-classification-performance fNIRS-BCI.

  10. Quantum Computing

    Indian Academy of Sciences (India)

    Home; Journals; Resonance – Journal of Science Education; Volume 5; Issue 9. Quantum Computing - Building Blocks of a Quantum Computer. C S Vijay Vishal Gupta. General Article Volume 5 Issue 9 September 2000 pp 69-81. Fulltext. Click here to view fulltext PDF. Permanent link:

  11. 2-d spectroscopic imaging of brain tumours

    International Nuclear Information System (INIS)

    Ferris, N.J.; Brotchie, P.R.

    2002-01-01

    Full text: This poster illustrates the use of two-dimensional spectroscopic imaging (2-D SI) in the characterisation of brain tumours, and the monitoring of subsequent treatment. After conventional contrast-enhanced MR imaging of patients with known or suspected brain tumours, 2-D SI is performed at a single axial level. The level is chosen to include the maximum volume of abnormal enhancement, or, in non-enhancing lesions. The most extensive T2 signal abnormality. Two different MR systems have been used (Marconi Edge and GE Signa LX); at each site, a PRESS localisation sequence is employed with TE 128-144 ms. Automated software is used to generate spectral arrays, metabolite maps, and metabolite ratio maps from the spectroscopic data. Colour overlays of the maps onto anatomical images are produced using manufacturer software or the Medex imaging data analysis package. High grade gliomas showed choline levels higher than those in apparently normal brain, with decreases in NAA and creatine. Some lesions showed spectral abnormality extending into otherwise normal appearing brain. This was also seen in a case of CNS lymphoma. Lowgrade lesions showed choline levels similar to normal brain, but with decreased NAA. Only a small number of metastases have been studied, but to date no metastasis has shown spectral abnormality beyond the margins suggested by conventional imaging. Follow-up studies generally show spectral heterogeneity. Regions with choline levels higher than those in normal-appearing brain are considered to represent recurrent high-grade tumour. Some regions show choline to be the dominant metabolite, but its level is not greater than that seen in normal brain. These regions are considered suspicious for residual / recurrent tumour when the choline / creatine ratio exceeds 2 (lower ratios may represent treatment effect). 2-D SI improves the initial assessment of brain tumours, and has potential for influencing the radiotherapy treatment strategy. 2-D SI also

  12. Performance of infra-red spectrometers directly coupled to computers

    International Nuclear Information System (INIS)

    Steger, E.; Herzog, K.

    1981-01-01

    The author considers the connection of spectroscopic instruments to computers and in particular discusses the increased performance caused by the application of computers to acquisition, storage and treatment of numerical data in infra-red spectroscopy. Controlled data acquisition is treated in detail and applications in qualitative analysis and multi-component quantitative analysis are considered. According to the author, the critical treatment of molecular spectroscopic measurements has been made possible by the arrival of the computer. (C.F.)

  13. 2-Ethynylpyridine dimers: IR spectroscopic and computational study

    Science.gov (United States)

    Bakarić, Danijela; Spanget-Larsen, Jens

    2018-04-01

    2-ethynylpyridine (2-EP) presents a multifunctional system capable of participation in hydrogen-bonded complexes utilizing hydrogen bond donating (tbnd Csbnd H, Aryl-H) and hydrogen bond accepting functions (N-atom, Ctbnd C and pyridine π-systems). In this work, IR spectroscopy and theoretical calculations are used to study possible 2-EP dimer structures as well as their distribution in an inert solvent such as tetrachloroethene. Experimentally, the tbnd Csbnd H stretching vibration of the 2-EP monomer absorbs close to 3300 cm-1, whereas a broad band with maximum around 3215 cm-1 emerges as the concentration rises, indicating the formation of hydrogen-bonded complexes involving the tbnd Csbnd H moiety. The Ctbnd C stretching vibration of monomer 2-EP close to 2120 cm-1 is, using derivative spectroscopy, resolved from the signals of the dimer complexes with maximum around 2112 cm-1. Quantum chemical calculations using the B3LYP + D3 model with counterpoise correction predict that the two most stable dimers are of the π-stacked variety, closely followed by dimers with intermolecular tbnd Csbnd H⋯N hydrogen bonding; the predicted red shifts of the tbnd Csbnd H stretching wavenumbers due to hydrogen bonding are in the range 54-120 cm-1. No species with obvious hydrogen bonding involving the Ctbnd C or pyridine π-systems as acceptors are predicted. Dimerization constant at 25 °C is estimated to be K2 = 0.13 ± 0.01 mol-1 dm3.

  14. DFT computations and spectroscopic analysis of a pesticide: Chlorothalonil

    Science.gov (United States)

    Dhas, D. Arul; Joe, I. Hubert; Roy, S. D. D.; Freeda, T. H.

    2010-09-01

    NIR FT-Raman and IR spectra of the biologically active molecule, chlorothalonil have been recorded and analyzed. The molecular geometry and vibrational wavenumbers of the title compound in the ground state have been calculated by density functional theory (DFT) with 6-31G(d) basis set. In order to obtain the information about the influence of intramolecular interaction on the molecule, the calculated geometries of chlorothalonil molecule was compared with the experimental data. The results of the optimized molecular structure gave clear evidence for the intramolecular charge transfer (ICT). Time-dependent density functional theory (TD-DFT) calculation of the electronic spectra has been performed and compared with the experimental UV-visible spectrum. Mulliken's net charges have been calculated and compared with the atomic natural charges. The effects of chlorine and cyanide group substituent in benzene ring in the vibrational wavenumbers have been analyzed. NBO analysis is useful to understand the intramolecular hyperconjugative interaction between lone pair Cl and σ*(C-C) bond orbital.

  15. Synthesis, Spectroscopic and Pharmacological Studies of Bivalent ...

    African Journals Online (AJOL)

    Synthesis, Spectroscopic and Pharmacological Studies of Bivalent Copper, Zinc and Mercury Complexes of Thiourea. ... All the metal complexes were characterized by elemental chemical analysis, molar conductance, magnetic susceptibility measurements and IR spectroscopy. Cu(II) complexes were additionally ...

  16. Vibrational Spectroscopic Techniques for Probing Bioelectrochemical Systems.

    Science.gov (United States)

    Ash, Philip A; Vincent, Kylie A

    A more complete understanding of bioelectrochemical interfaces is of increasing importance in both fundamental studies and biotechnological applications of proteins. Bioelectrochemical methods provide detailed information about the activity or rate of a process, but in situ spectroscopic methods are needed to gain direct structural insight into functionally relevant states. A number of methods have been reported that allow electrochemical and spectroscopic data to be collected from the same electrode, providing direct spectroscopic 'snapshots' of protein function, and here we focus on the application of infrared and Raman spectroscopies to the study of electrode-immobilised species. The ability to probe coordination at metal centres, protonation changes in amino acid side chains, reaction-induced changes in organic cofactors or substrates, protein orientation and subtle changes in protein secondary structure simultaneously, rapidly and at room temperature means that vibrational spectroscopic approaches are almost uniquely applicable to answering a wide range of questions in bioelectrochemistry.

  17. Cielo Computational Environment Usage Model With Mappings to ACE Requirements for the General Availability User Environment Capabilities Release Version 1.1

    Energy Technology Data Exchange (ETDEWEB)

    Vigil,Benny Manuel [Los Alamos National Laboratory; Ballance, Robert [SNL; Haskell, Karen [SNL

    2012-08-09

    Cielo is a massively parallel supercomputer funded by the DOE/NNSA Advanced Simulation and Computing (ASC) program, and operated by the Alliance for Computing at Extreme Scale (ACES), a partnership between Los Alamos National Laboratory (LANL) and Sandia National Laboratories (SNL). The primary Cielo compute platform is physically located at Los Alamos National Laboratory. This Cielo Computational Environment Usage Model documents the capabilities and the environment to be provided for the Q1 FY12 Level 2 Cielo Capability Computing (CCC) Platform Production Readiness Milestone. This document describes specific capabilities, tools, and procedures to support both local and remote users. The model is focused on the needs of the ASC user working in the secure computing environments at Lawrence Livermore National Laboratory (LLNL), Los Alamos National Laboratory, or Sandia National Laboratories, but also addresses the needs of users working in the unclassified environment. The Cielo Computational Environment Usage Model maps the provided capabilities to the tri-Lab ASC Computing Environment (ACE) Version 8.0 requirements. The ACE requirements reflect the high performance computing requirements for the Production Readiness Milestone user environment capabilities of the ASC community. A description of ACE requirements met, and those requirements that are not met, are included in each section of this document. The Cielo Computing Environment, along with the ACE mappings, has been issued and reviewed throughout the tri-Lab community.

  18. Computability and unsolvability

    CERN Document Server

    Davis, Martin

    1985-01-01

    ""A clearly written, well-presented survey of an intriguing subject."" - Scientific American. Classic text considers general theory of computability, computable functions, operations on computable functions, Turing machines self-applied, unsolvable decision problems, applications of general theory, mathematical logic, Kleene hierarchy, computable functionals, classification of unsolvable decision problems and more.

  19. Spectroscopic diagnostics of industrial plasmas

    International Nuclear Information System (INIS)

    Joshi, N.K.

    2004-01-01

    Plasmas play key role in modern industry and are being used for processing micro electronic circuits to the destruction of toxic waste. Characterization of industrial plasmas which includes both 'thermal plasmas' and non-equilibrium plasmas or 'cold plasmas' in industrial environment offers quite a challenge. Numerous diagnostic techniques have been developed for the measurement of these partially ionized plasma and/or particulate parameters. The 'simple' non-invasive spectroscopic methods for characterization of industrial plasmas will be discussed in detail in this paper. The excitation temperature in thermal (DC/RF) plasma jets has been determined using atomic Boltzmann technique. The central axis temperature of thermal plasma jets in a spray torch can be determined using modified atomic Boltzmann technique with out using Abel inversion. The Stark broadening of H β and Ar-I (430 nm) lines have been used to determine the electron number density in thermal plasma jets. In low-pressure non-equilibrium argon plasma, electron temperature has been measured using the Corona model from the ratio of line intensities of atomic and ionic transitions. (author)

  20. Top-down/bottom-up description of electricity sector for Switzerland using the GEM-E3 computable general equilibrium model

    Energy Technology Data Exchange (ETDEWEB)

    Krakowski, R. A

    2006-06-15

    Participation of the Paul Scherrer Institute (PSI) in the advancement and extension of the multi-region, Computable General Equilibrium (CGE) model GEM-E3 (CES/KUL, 2002) focused primarily on two top-level facets: a) extension of the model database and model calibration, particularly as related to the second component of this study, which is; b) advancement of the dynamics of innovation and investment, primarily through the incorporation of Exogenous Technical Learning (ETL) into he Bottom-Up (BU, technology-based) part of the dynamic upgrade; this latter activity also included the completion of the dynamic coupling of the BU description of the electricity sector with the 'Top-Down' (TD, econometric) description of the economy inherent to the GEM-E3 CGE model. The results of this two- component study are described in two parts that have been combined in this single summary report: Part I describes the methodology and gives illustrative results from the BUTD integration, as well as describing the approach to and giving preliminary results from incorporating an ETL description into the BU component of the overall model; Part II reports on the calibration component of task in terms of: a) formulating a BU technology database for Switzerland based on previous work; incorporation of that database into the GEM-E3 model; and calibrating the BU database with the TD database embodied in the (Swiss) Social Accounting Matrix (SAM). The BUTD coupling along with the ETL incorporation described in Part I represent the major effort embodied in this investigation, but this effort could not be completed without the calibration preamble reported herein as Part II. A brief summary of the scope of each of these key study components is given. (author)

  1. Assessment of coronary calcification using calibrated mass score with two different multidetector computed tomography scanners in the Copenhagen General Population Study

    Energy Technology Data Exchange (ETDEWEB)

    Fuchs, Andreas [Department of Cardiology, The Heart Centre, Rigshospitalet, University of Copenhagen, Copenhagen (Denmark); Groen, Jaap M. [Department of Radiology, University of Groningen, University Medical Center Groningen (Netherlands); Department of Medical Physics, OLVG, Amsterdam (Netherlands); Arnold, Ben A. [Image Analysis, 1380 Burkesville Road, Columbia, KY (United States); Nikolovski, Sasho [Department of Radiology, University of Groningen, University Medical Center Groningen (Netherlands); Knudsen, Andreas D., E-mail: dehlbaek@gmail.com [Department of Cardiology, The Heart Centre, Rigshospitalet, University of Copenhagen, Copenhagen (Denmark); Kühl, J. Tobias [Department of Cardiology, The Heart Centre, Rigshospitalet, University of Copenhagen, Copenhagen (Denmark); Nordestgaard, Børge G. [Department of Clinical Biochemistry and the Copenhagen General Population Study, Herlev Hospital, University of Copenhagen (Denmark); Greuter, Marcel J.W. [Department of Radiology, University of Groningen, University Medical Center Groningen (Netherlands); Kofoed, Klaus F. [Department of Cardiology, The Heart Centre, Rigshospitalet, University of Copenhagen, Copenhagen (Denmark); Department of Radiology, The Diagnostic Centre, Rigshospitalet, University of Copenhagen, Copenhagen (Denmark)

    2017-03-15

    Objective: Population studies have shown coronary calcium score to improve risk stratification in subjects suspected for cardiovascular disease. The aim of this work was to assess the validity of multidetector computed tomography (MDCT) for measurement of calibrated mass scores (MS) in a phantom study, and to investigate inter-scanner variability for MS and Agaston score (AS) recorded in a population study on two different high-end MDCT scanners. Materials and methods: A calcium phantom was scanned by a first (A) and second (B) generation 320-MDCT. MS was measured for each calcium deposit from repeated measurements in each scanner and compared to known physical phantom mass. Random samples of human subjects from the Copenhagen General Population Study were scanned with scanner A (N = 254) and scanner B (N = 253) where MS and AS distributions of these two groups were compared. Results: The mean total MS of the phantom was 32.9 ± 0.8 mg and 33.1 ± 0.9 mg (p = 0.43) assessed by scanner A and B respectively – the physical calcium mass was 34.0 mg. Correlation between measured MS and physical calcium mass was R{sup 2} = 0.99 in both scanners. In the population study the median total MS was 16.8 mg (interquartile range (IQR): 3.5–81.1) and 15.8 mg (IQR: 3.8–63.4) in scanner A and B (p = 0.88). The corresponding median total AS were 92 (IQR: 23–471) and 89 (IQR: 40–384) (p = 0.64). Conclusion: Calibrated calcium mass score may be assessed with very high accuracy in a calcium phantom by different generations of 320-MDCT scanners. In population studies, it appears acceptable to pool calcium scores acquired on different 320-MDCT scanners.

  2. Generalized Anxiety Disorder and Social Anxiety Disorder, but Not Panic Anxiety Disorder, Are Associated with Higher Sensitivity to Learning from Negative Feedback: Behavioral and Computational Investigation.

    Science.gov (United States)

    Khdour, Hussain Y; Abushalbaq, Oday M; Mughrabi, Ibrahim T; Imam, Aya F; Gluck, Mark A; Herzallah, Mohammad M; Moustafa, Ahmed A

    2016-01-01

    Anxiety disorders, including generalized anxiety disorder (GAD), social anxiety disorder (SAD), and panic anxiety disorder (PAD), are a group of common psychiatric conditions. They are characterized by excessive worrying, uneasiness, and fear of future events, such that they affect social and occupational functioning. Anxiety disorders can alter behavior and cognition as well, yet little is known about the particular domains they affect. In this study, we tested the cognitive correlates of medication-free patients with GAD, SAD, and PAD, along with matched healthy participants using a probabilistic category-learning task that allows the dissociation between positive and negative feedback learning. We also fitted all participants' data to a Q-learning model and various actor-critic models that examine learning rate parameters from positive and negative feedback to investigate effects of valence vs. action on performance. SAD and GAD patients were more sensitive to negative feedback than either PAD patients or healthy participants. PAD, SAD, and GAD patients did not differ in positive-feedback learning compared to healthy participants. We found that Q-learning models provide the simplest fit of the data in comparison to other models. However, computational analysis revealed that groups did not differ in terms of learning rate or exploration values. These findings argue that (a) not all anxiety spectrum disorders share similar cognitive correlates, but are rather different in ways that do not link them to the hallmark of anxiety (higher sensitivity to negative feedback); and (b) perception of negative consequences is the core feature of GAD and SAD, but not PAD. Further research is needed to examine the similarities and differences between anxiety spectrum disorders in other cognitive domains and potential implementation of behavioral therapy to remediate cognitive deficits.

  3. Top-down/bottom-up description of electricity sector for Switzerland using the GEM-E3 computable general equilibrium model

    International Nuclear Information System (INIS)

    Krakowski, R. A.

    2006-06-01

    Participation of the Paul Scherrer Institute (PSI) in the advancement and extension of the multi-region, Computable General Equilibrium (CGE) model GEM-E3 (CES/KUL, 2002) focused primarily on two top-level facets: a) extension of the model database and model calibration, particularly as related to the second component of this study, which is; b) advancement of the dynamics of innovation and investment, primarily through the incorporation of Exogenous Technical Learning (ETL) into he Bottom-Up (BU, technology-based) part of the dynamic upgrade; this latter activity also included the completion of the dynamic coupling of the BU description of the electricity sector with the 'Top-Down' (TD, econometric) description of the economy inherent to the GEM-E3 CGE model. The results of this two- component study are described in two parts that have been combined in this single summary report: Part I describes the methodology and gives illustrative results from the BUTD integration, as well as describing the approach to and giving preliminary results from incorporating an ETL description into the BU component of the overall model; Part II reports on the calibration component of task in terms of: a) formulating a BU technology database for Switzerland based on previous work; incorporation of that database into the GEM-E3 model; and calibrating the BU database with the TD database embodied in the (Swiss) Social Accounting Matrix (SAM). The BUTD coupling along with the ETL incorporation described in Part I represent the major effort embodied in this investigation, but this effort could not be completed without the calibration preamble reported herein as Part II. A brief summary of the scope of each of these key study components is given. (author)

  4. Computed Tomography

    Science.gov (United States)

    Castellano, Isabel; Geleijns, Jacob

    After its clinical introduction in 1973, computed tomography developed from an x-ray modality for axial imaging in neuroradiology into a versatile three dimensional imaging modality for a wide range of applications in for example oncology, vascular radiology, cardiology, traumatology and even in interventional radiology. Computed tomography is applied for diagnosis, follow-up studies and screening of healthy subpopulations with specific risk factors. This chapter provides a general introduction in computed tomography, covering a short history of computed tomography, technology, image quality, dosimetry, room shielding, quality control and quality criteria.

  5. Biological computation

    CERN Document Server

    Lamm, Ehud

    2011-01-01

    Introduction and Biological BackgroundBiological ComputationThe Influence of Biology on Mathematics-Historical ExamplesBiological IntroductionModels and Simulations Cellular Automata Biological BackgroundThe Game of Life General Definition of Cellular Automata One-Dimensional AutomataExamples of Cellular AutomataComparison with a Continuous Mathematical Model Computational UniversalitySelf-Replication Pseudo Code Evolutionary ComputationEvolutionary Biology and Evolutionary ComputationGenetic AlgorithmsExample ApplicationsAnalysis of the Behavior of Genetic AlgorithmsLamarckian Evolution Genet

  6. Flat-Fielding Solar Spectroscopic Images

    Science.gov (United States)

    Jones, H. P.

    1999-05-01

    A key problem for the analysis of the spectral-spatial datacubes produced by the many operational and planned solar spectroscopic imagers (e.g., SUMER and CDS on SOHO; the SOLIS Vector Spectromagnetograph (VSM)) is how to obtain a suitable "flat-field" image for fixed-pattern correction of each slice (long-slit spectrum) of the data. We describe here some algorithms developed for flat-fielding NASA/NSO Spectromagnetograph (SPM) and NSO Near-Infrared Magnograph (NIM 1) data both for analysis of He I 1083 nm data and as prototype procedures for the future VSM. The 1083 nm line is a severe test since the line is very weak, and similarly stringent requirements need to be met for precision spectral polarimetry from the VSM. The procedures remove spectrum lines from ``raw'' flat-fields derived by integrating spectra as the solar image is scanned to give an equivalent exposure to each spatial element along the spectrograph slit with the exact instrument configuration that is used in the observations. We find this preferable to other techniques such as moving the grating to nearby continuum or image defocussing, both of which change fringe patterns and/or the way optical impurities such as dust are imaged. An iterative fitting procedure is described which works well on the SPM data but is less satisfactory for NIM 1 because, in the latter case, the detector readout introduces a columnar pattern parallel to the spectrum lines which is removed by the SPM algorithm. The orientation of read-out and spectrum will be the same as NIM-1 for the VSM. We describe initial attempts to use a new least-squares spline technique (Thijsse, Hollanders, and Hendrikse, 1998, Computers in Physics 12, 393) to address this difficulty.

  7. General complex rotated finite-element method for predissociation studies of diatomic molecules: An application on the (1-6)1Σg+ states of H2

    International Nuclear Information System (INIS)

    Andersson, Stefan; Elander, Nils

    2004-01-01

    An exterior complex rotated finite element method was applied on the diabatic multichannel Schroedinger equation in order to compute and compare rovibronic energy structures, predissociation widths, and nonradiative lifetimes for levels in the (1-4) (1-5), and (1-6) 1 Σ g + manifolds of H 2 . The rotationless (v,J=0) levels are found to be more or less shifted relative to each other when comparing the results for these three manifolds. The existence of homogeneous spectroscopic perturbations was investigated by studying the rovibronic (v,J=0-10) sequences for energies and level widths. Known experimental and theoretical radiative lifetimes were used to estimate present levels that might be spectroscopically measurable. The computed level widths for the EF, GK, and H electronic levels were generally found to be about two orders of magnitude larger than previously reported [P. Quadrelli, K. Pressler, and L. Woiniewicz, J. Chem. Phys. 93, 4958 (1990)], indicating a somewhat stronger predissociation

  8. Spectroscopic investigation of protein corona

    Science.gov (United States)

    Choudhary, Poonam

    Nanotechnology has revolutionalized the landscape of modern science and technology, including materials, electronics, therapeutics, bioimaging, sensing, and the environment. Research in the past decade has examined the fate of nanomaterials in vitro and in vivo, as well as the interactions between nanoparticles and biological and ecosystems using primarily toxicological and ecotoxicological approaches. However, due to the versatility in the physical and physicochemical properties of nanoparticles, and due to the vast complexity of their hosting systems, the solubility, transformation, and biocompatibility of nanomaterials are still poorly understood. Nanotechnology has been undergoing tremendous development in recent decades, driven by realized perceived applications of nanomaterials in electronics, therapeutics, imaging, sensing, environmental remediation, and consumer products. Nanoparticles on entering the blood stream undergo an identity change, they become coated with proteins. There are different kind of proteins present in blood. Proteins compete for getting coated over the surface of nanoparticle and this whole entity of proteins coated over nanoparticle surface is called Protein Corona. Proteins tightly bound to the surface of nanoparticle form hard corona and the ones loosely bound on the outer surface form soft corona. This dissertation is aimed at spectroscopic investigation of Protein Corona. Chapter I of this dissertation offers a comprehensive review of the literature based on nanomaterials with the focus on carbon based nanomaterilas and introduction to Protein Corona. Chapter II is based different methods used for Graphene Synthesis,different types of defects and doping. In Chapter III influence of defects on Graphene Protein Corona was investigated. Chapter IV is based on the study of Apoptosis induced cell death by Gold and silver nanoparticles. In vitro study of effect of Protein Corona on toxicity of cells was done.

  9. Atomic data for controlled fusion research. Volume IV. Spectroscopic data for iron

    International Nuclear Information System (INIS)

    Wiese, W.L.

    1985-02-01

    Comprehensive spectroscopic data tables are presented for all ions of Fe. Tables of ionization potentials, wave lengths of spectral lines, atomic energy levels, and transition probabilities are given which were excerpted from general critical compilations. All utilized compilations are less than five years old and include data on electric dipole as well as magnetic dipole transitions

  10. Atomic data for controlled fusion research. Volume IV. Spectroscopic data for iron

    Energy Technology Data Exchange (ETDEWEB)

    Wiese, W.L. (ed.)

    1985-02-01

    Comprehensive spectroscopic data tables are presented for all ions of Fe. Tables of ionization potentials, wave lengths of spectral lines, atomic energy levels, and transition probabilities are given which were excerpted from general critical compilations. All utilized compilations are less than five years old and include data on electric dipole as well as magnetic dipole transitions.

  11. Atomic Data for Fusion: Volume 6, Spectroscopic data for titanium, chromium, and nickel

    Energy Technology Data Exchange (ETDEWEB)

    Wiese, W.L.; Musgrove, A. (eds.) (National Inst. of Standards and Technology, Gaithersburg, MD (USA))

    1989-09-01

    Comprehensive spectroscopic data tables are presented for all ionization stages of chromium. Tables of ionization potentials, spectral lines, energy levels, and transition probabilities are presented. These tables contain data which have been excerpted from general critical compilations prepared under the sponsorship of the National Standard Reference Data System (NSRDS).

  12. Spectroscopic monitoring of batch reactions for on-line fault detection and diagnosis

    NARCIS (Netherlands)

    Westerhuis, J. A.; Gurden, S. P.; Smilde, A. K.

    2000-01-01

    This paper presents the general methodology to use spectroscopic measurements directly for on-line process monitoring and detection and diagnosis of disturbances. An application of the on-line monitoring of a chemical batch reaction using UV-visible spectroscopy is discussed in detail. Successful

  13. Atomic Data for Fusion: Volume 6, Spectroscopic data for titanium, chromium, and nickel

    International Nuclear Information System (INIS)

    Wiese, W.L.; Musgrove, A.

    1989-09-01

    Comprehensive spectroscopic data tables are presented for all ionization stages of chromium. Tables of ionization potentials, spectral lines, energy levels, and transition probabilities are presented. These tables contain data which have been excerpted from general critical compilations prepared under the sponsorship of the National Standard Reference Data System (NSRDS)

  14. Generalized Free-Surface Effect and Random Vibration Theory: a new tool for computing moment magnitudes of small earthquakes using borehole data

    Science.gov (United States)

    Malagnini, Luca; Dreger, Douglas S.

    2016-07-01

    Although optimal, computing the moment tensor solution is not always a viable option for the calculation of the size of an earthquake, especially for small events (say, below Mw 2.0). Here we show an alternative approach to the calculation of the moment-rate spectra of small earthquakes, and thus of their scalar moments, that uses a network-based calibration of crustal wave propagation. The method works best when applied to a relatively small crustal volume containing both the seismic sources and the recording sites. In this study we present the calibration of the crustal volume monitored by the High-Resolution Seismic Network (HRSN), along the San Andreas Fault (SAF) at Parkfield. After the quantification of the attenuation parameters within the crustal volume under investigation, we proceed to the spectral correction of the observed Fourier amplitude spectra for the 100 largest events in our data set. Multiple estimates of seismic moment for the all events (1811 events total) are obtained by calculating the ratio of rms-averaged spectral quantities based on the peak values of the ground velocity in the time domain, as they are observed in narrowband-filtered time-series. The mathematical operations allowing the described spectral ratios are obtained from Random Vibration Theory (RVT). Due to the optimal conditions of the HRSN, in terms of signal-to-noise ratios, our network-based calibration allows the accurate calculation of seismic moments down to Mw < 0. However, because the HRSN is equipped only with borehole instruments, we define a frequency-dependent Generalized Free-Surface Effect (GFSE), to be used instead of the usual free-surface constant F = 2. Our spectral corrections at Parkfield need a different GFSE for each side of the SAF, which can be quantified by means of the analysis of synthetic seismograms. The importance of the GFSE of borehole instruments increases for decreasing earthquake's size because for smaller earthquakes the bandwidth available

  15. A study of electricity planning in Thailand: An integrated top-down and bottom-up Computable General Equilibrium (CGE) modeling analysis

    Science.gov (United States)

    Srisamran, Supree

    This dissertation examines the potential impacts of three electricity policies on the economy of Thailand in terms of macroeconomic performance, income distribution, and unemployment rate. The three considered policies feature responses to potential disruption of imported natural gas used in electricity generation, alternative combinations (portfolios) of fuel feedstock for electricity generation, and increases in investment and local electricity consumption. The evaluation employs Computable General Equilibrium (CGE) approach with the extension of electricity generation and transmission module to simulate the counterfactual scenario for each policy. The dissertation consists of five chapters. Chapter one begins with a discussion of Thailand's economic condition and is followed by a discussion of the current state of electricity generation and consumption and current issues in power generation. The security of imported natural gas in power generation is then briefly discussed. The persistence of imported natural gas disruption has always caused trouble to the country, however, the economic consequences of this disruption have not yet been evaluated. The current portfolio of power generation and the concerns it raises are then presented. The current portfolio of power generation is heavily reliant upon natural gas and so needs to be diversified. Lastly, the anticipated increase in investment and electricity consumption as a consequence of regional integration is discussed. Chapter two introduces the CGE model, its background and limitations. Chapter three reviews relevant literature of the CGE method and its application in electricity policies. In addition, the submodule characterizing the network of electricity generation and distribution and the method of its integration with the CGE model are explained. Chapter four presents the findings of the policy simulations. The first simulation illustrates the consequences of responses to disruptions in natural gas imports

  16. GPGPU COMPUTING

    Directory of Open Access Journals (Sweden)

    BOGDAN OANCEA

    2012-05-01

    Full Text Available Since the first idea of using GPU to general purpose computing, things have evolved over the years and now there are several approaches to GPU programming. GPU computing practically began with the introduction of CUDA (Compute Unified Device Architecture by NVIDIA and Stream by AMD. These are APIs designed by the GPU vendors to be used together with the hardware that they provide. A new emerging standard, OpenCL (Open Computing Language tries to unify different GPU general computing API implementations and provides a framework for writing programs executed across heterogeneous platforms consisting of both CPUs and GPUs. OpenCL provides parallel computing using task-based and data-based parallelism. In this paper we will focus on the CUDA parallel computing architecture and programming model introduced by NVIDIA. We will present the benefits of the CUDA programming model. We will also compare the two main approaches, CUDA and AMD APP (STREAM and the new framwork, OpenCL that tries to unify the GPGPU computing models.

  17. Genome-wide study of percent emphysema on computed tomography in the general population. The Multi-Ethnic Study of Atherosclerosis Lung/SNP Health Association Resource Study

    NARCIS (Netherlands)

    Manichaikul, Ani; Hoffman, Eric A.; Smolonska, Joanna; Gao, Wei; Cho, Michael H.; Baumhauer, Heather; Budoff, Matthew; Austin, John H. M.; Washko, George R.; Carr, J. Jeffrey; Kaufman, Joel D.; Pottinger, Tess; Powell, Charles A.; Wijmenga, Cisca; Zanen, Pieter; Groen, Harry J.M.; Postma, Dirkje S.; Wanner, Adam; Rouhani, Farshid N.; Brantly, Mark L.; Powell, Rhea; Smith, Benjamin M.; Rabinowitz, Dan; Raffel, Leslie J.; Stukovsky, Karen D. Hinckley; Crapo, James D.; Beaty, Terri H.; Hokanson, John E.; Silverman, Edwin K.; Dupuis, Josee; O'Connor, George T.; Boezen, Hendrika; Rich, Stephen S.; Barr, R. Graham

    2014-01-01

    Rationale: Pulmonary emphysema overlaps partially with spirometrically defined chronic obstructive pulmonary disease and is heritable, with moderately high familial clustering. Objectives: To complete a genome-wide association study (GWAS) for the percentage of emphysema-like lung on computed

  18. Computational Literacy

    DEFF Research Database (Denmark)

    Chongtay, Rocio; Robering, Klaus

    2016-01-01

    In recent years, there has been a growing interest in and recognition of the importance of Computational Literacy, a skill generally considered to be necessary for success in the 21st century. While much research has concentrated on requirements, tools, and teaching methodologies for the acquisit......In recent years, there has been a growing interest in and recognition of the importance of Computational Literacy, a skill generally considered to be necessary for success in the 21st century. While much research has concentrated on requirements, tools, and teaching methodologies...... for the acquisition of Computational Literacy at basic educational levels, focus on higher levels of education has been much less prominent. The present paper considers the case of courses for higher education programs within the Humanities. A model is proposed which conceives of Computational Literacy as a layered...

  19. Spectroscopic methods to analyze drug metabolites.

    Science.gov (United States)

    Yi, Jong-Jae; Park, Kyeongsoon; Kim, Won-Je; Rhee, Jin-Kyu; Son, Woo Sung

    2018-03-09

    Drug metabolites have been monitored with various types of newly developed techniques and/or combination of common analytical methods, which could provide a great deal of information on metabolite profiling. Because it is not easy to analyze whole drug metabolites qualitatively and quantitatively, a single solution of analytical techniques is combined in a multilateral manner to cover the widest range of drug metabolites. Mass-based spectroscopic analysis of drug metabolites has been expanded with the help of other parameter-based methods. The current development of metabolism studies through contemporary pharmaceutical research are reviewed with an overview on conventionally used spectroscopic methods. Several technical approaches for conducting drug metabolic profiling through spectroscopic methods are discussed in depth.

  20. A Speckle survey of Southern Hipparcos Visual Doubles and Geneva-Copenhagen Spectroscopic Binaries

    Science.gov (United States)

    Mendez, R. A.; Tokovinin, A.; Horch, E.

    2018-01-01

    We present a speckle survey of Hipparcos visual doubles and spectroscopic binary stars identified by the Geneva-Copenhagen spectroscopic survey with the SOAR 4m telescope + HRCam. These systems represent our best chance to take advantage of Gaia parallaxes for the purpose of stellar mass determinations. Many of these systems already have mass fractions (although generally no spectroscopic orbit - an astrometric orbit will determine individual masses), metallicity information, and Hipparcos distances. They will be used to improve our knowledge of the mass-luminosity relation, particularly for lower-metallicity stars. Our survey will create the first all-sky, volume-limited, speckle archive for the two primary samples, complementing a similar effort that has been recently been completed at the WIYN 3.5-m telescope in the Northern Hemisphere. This extension to the Southern Hemisphere will fill out the picture for a wider metallicity range.

  1. Liver Steatosis: Concordance of MR Imaging and MR Spectroscopic Data with Histologic Grade

    Science.gov (United States)

    Lam, Maggie M.; Merriman, Raphael B.; Ferrell, Linda; Qayyum, Aliya

    2012-01-01

    Purpose: To determine if the concordance of magnetic resonance (MR) imaging and MR spectroscopic data with histologic measures of steatosis is affected by histologic magnification level, tissue heterogeneity, or assessment of tissue area versus that of hepatocytes. Materials and Methods: This study was institutional review board approved and HIPAA compliant. Written informed consent was obtained. In- and out-of-phase MR imaging and MR spectroscopic measures of steatosis were compared in 33 patients with nonalcoholic fatty liver disease and in 15 healthy volunteers. Concordance of MR imaging and MR spectroscopic data with histologic findings was assessed for (a) histologic examination at standard (×40 and ×100) versus high magnification (×200 and ×400), (b) heterogeneity and homogeneity of livers, and (c) percentage of tissue and hepatocytes that contained lipids. Evaluations included linear regression and Fisher exact tests. Results: In- and out-of-phase MR imaging and MR spectroscopic data were well correlated (R2 = 0.93) and generally concordant with histologic measures. Patients in whom MR fat fractions were higher than expected compared with steatosis grades at standard magnification histologic examination were upgraded significantly more often when high magnification was used than were the remaining patients (100% [10 of 10] vs 47% [7 of 15], P spectroscopic data of homogeneous livers were significantly more likely than those of heterogeneous livers to be concordant with steatosis grades when high magnification was used (81% [13 of 16] vs 47% [8 of 17], P spectroscopic data were generally concordant with histologic measures of steatosis. Discordance between them may reflect differences in magnification at histologic examination and in liver heterogeneity. © RSNA, 2012 PMID:22723561

  2. New Developments of Broadband Cavity Enhanced Spectroscopic Techniques

    Science.gov (United States)

    Walsh, A.; Zhao, D.; Linnartz, H.; Ubachs, W.

    2013-06-01

    In recent years, cavity enhanced spectroscopic techniques, such as cavity ring-down spectroscopy (CRDS), cavity enhanced absorption spectroscopy (CEAS), and broadband cavity enhanced absorption spectroscopy (BBCEAS), have been widely employed as ultra-sensitive methods for the measurement of weak absorptions and in the real-time detection of trace species. In this contribution, we introduce two new cavity enhanced spectroscopic concepts: a) Optomechanical shutter modulated BBCEAS, a variant of BBCEAS capable of measuring optical absorption in pulsed systems with typically low duty cycles. In conventional BBCEAS applications, the latter substantially reduces the signal-to-noise ratio (S/N), consequently also reducing the detection sensitivity. To overcome this, we incorporate a fast optomechanical shutter as a time gate, modulating the detection scheme of BBCEAS and increasing the effective duty cycle reaches a value close to unity. This extends the applications of BBCEAS into pulsed samples and also in time-resolved studies. b) Cavity enhanced self-absorption spectroscopy (CESAS), a new spectroscopic concept capable of studying light emitting matter (plasma, flames, combustion samples) simultaneously in absorption and emission. In CESAS, a sample (plasma, flame or combustion source) is located in an optically stable cavity consisting of two high reflectivity mirrors, and here it acts both as light source and absorbing medium. A high detection sensitivity of weak absorption is reached without the need of an external light source, such as a laser or broadband lamp. The performance is illustrated by the first CESAS result on a supersonically expanding hydrocarbon plasma. We expect CESAS to become a generally applicable analytical tool for real time and in situ diagnostics. A. Walsh, D. Zhao, W. Ubachs, H. Linnartz, J. Phys. Chem. A, {dx.doi.org/10.1021/jp310392n}, in press, 2013. A. Walsh, D. Zhao, H. Linnartz Rev. Sci. Instrum. {84}(2), 021608 2013. A. Walsh, D. Zhao

  3. ABCXYZ: vector potential (A) and magnetic field (B) code (C) for Cartesian (XYZ) geometry using general current elements. [In LRL TRAN for CDC > 600 computer

    Energy Technology Data Exchange (ETDEWEB)

    Anderson, D.V.; Breazeal, J.; Finan, C.H.; Johnston, B.M.

    1976-09-14

    ABCXYZ is a computer code for obtaining the Cartesian components of the vector potential and the magnetic field on an observed grid from an arrangement of current-carrying wires. Arbitrary combinations of straight line segments, arcs, and loops are allowed in the specification of the currents. Arbitrary positions and orientations of the current-carrying elements are also allowed. Specification of the wire diameter permits the computation of well-defined fields, even in the interiors of the conductors. An optical feature generates magnetic field lines. Extensive graphical and printed output is available to the user including contour, grid-line, and field-line plots. 12 figures, 1 table.

  4. The DFBS Spectroscopic Database and the Armenian Virtual Observatory

    Directory of Open Access Journals (Sweden)

    Areg M Mickaelian

    2009-05-01

    Full Text Available The Digitized First Byurakan Survey (DFBS is the digitized version of the famous Markarian Survey. It is the largest low-dispersion spectroscopic survey of the sky, covering 17,000 square degrees at galactic latitudes |b|>15. DFBS provides images and extracted spectra for all objects present in the FBS plates. Programs were developed to compute astrometric solution, extract spectra, and apply wavelength and photometric calibration for objects. A DFBS database and catalog has been assembled containing data for nearly 20,000,000 objects. A classification scheme for the DFBS spectra is being developed. The Armenian Virtual Observatory is based on the DFBS database and other large-area surveys and catalogue data.

  5. Normal values of left ventricularmass and cardiac chamber volumes assessed by 320-detector computed tomography angiography in the Copenhagen General Population Study

    DEFF Research Database (Denmark)

    Fuchs, Andreas; Mejdahl, Mads Rams; Kühl, J Tobias

    2016-01-01

    Aims Normal values of left ventricular mass (LVM) and cardiac chamber sizes are prerequisites for the diagnosis of individuals with heart disease. LVM and cardiac chamber sizes may be recorded during cardiac computed tomography angiography (CCTA), and thus modality specific normal values are need...

  6. Computer Games : 5th Workshop on Computer Games, CGW 2016, and 5th Workshop on General Intelligence in Game-Playing Agents, GIGA 2016, held in conjunction with the 25th International Conference on Artificial Intelligence, IJCAI 2016, New York, USA, July 9-10, 2016, Revised selected papers

    NARCIS (Netherlands)

    Cazenave, Tristan; Winands, Mark H. M; Edelkamp, Stefan; Schiffel, Stephan; Thielscher, Michael; Togelius, Julian

    2017-01-01

    This book constitutes the refereed proceedings of the 5th Computer Games Workshop, CGW 2016, and the 5th Workshop on General Intelligence in Game-Playing Agents, GIGA 2016, held in conjunction with the 25th International Conference on Artificial Intelligence, IJCAI 2016, in New York, USA, in July

  7. Quantum chemical calculations and spectroscopic measurements of spectroscopic and thermodynamic properties of given uranyl complexes in aqueous solutions with possible environmental and industrial applications

    Science.gov (United States)

    Višňak, Jakub; Sobek, Lukáš

    2016-11-01

    A brief introduction into computational methodology and preliminary results for spectroscopic (excitation energies, vibrational frequencies in ground and excited electronic states) and thermodynamic (stability constants, standard enthalpies and entropies of complexation reactions) properties of some 1:1, 1:2 and 1:3 uranyl sulphato- and selenato- complexes in aqueos solutions will be given. The relativistic effects are included via Effective Core Potential (ECP), electron correlation via (TD)DFT/B3LYP (dispersion interaction corrected) and solvation is described via explicit inclusion of one hydration sphere beyond the coordinated water molecules. We acknowledge limits of this approximate description - more accurate calculations (ranging from semi-phenomenological two-component spin-orbit coupling up to four-component Dirac-Coulomb-Breit hamiltonian) and Molecular Dynamics simulations are in preparation. The computational results are compared with the experimental results from Time-resolved Laser-induced Fluorescence Spectroscopy (TRLFS) and UV-VIS spectroscopic studies (including our original experimental research on this topic). In case of the TRLFS and UV-VIS speciation studies, the problem of complex solution spectra decomposition into individual components is ill-conditioned and hints from theoretical chemistry could be very important. Qualitative agreement between our quantum chemical calculations of the spectroscopic properties and experimental data was achieved. Possible applications for geochemical modelling (e.g. safety studies of nuclear waste repositories, modelling of a future mining site) and analytical chemical studies (including natural samples) are discussed.

  8. Quantum chemical calculations and spectroscopic measurements of spectroscopic and thermodynamic properties of given uranyl complexes in aqueous solutions with possible environmental and industrial applications

    Directory of Open Access Journals (Sweden)

    Višňak Jakub

    2016-01-01

    Full Text Available A brief introduction into computational methodology and preliminary results for spectroscopic (excitation energies, vibrational frequencies in ground and excited electronic states and thermodynamic (stability constants, standard enthalpies and entropies of complexation reactions properties of some 1:1, 1:2 and 1:3 uranyl sulphato- and selenato- complexes in aqueos solutions will be given. The relativistic effects are included via Effective Core Potential (ECP, electron correlation via (TDDFT/B3LYP (dispersion interaction corrected and solvation is described via explicit inclusion of one hydration sphere beyond the coordinated water molecules. We acknowledge limits of this approximate description – more accurate calculations (ranging from semi-phenomenological two-component spin-orbit coupling up to four-component Dirac-Coulomb-Breit hamiltonian and Molecular Dynamics simulations are in preparation. The computational results are compared with the experimental results from Time-resolved Laser-induced Fluorescence Spectroscopy (TRLFS and UV-VIS spectroscopic studies (including our original experimental research on this topic. In case of the TRLFS and UV-VIS speciation studies, the problem of complex solution spectra decomposition into individual components is ill-conditioned and hints from theoretical chemistry could be very important. Qualitative agreement between our quantum chemical calculations of the spectroscopic properties and experimental data was achieved. Possible applications for geochemical modelling (e.g. safety studies of nuclear waste repositories, modelling of a future mining site and analytical chemical studies (including natural samples are discussed.

  9. Computational Pathology

    Science.gov (United States)

    Louis, David N.; Feldman, Michael; Carter, Alexis B.; Dighe, Anand S.; Pfeifer, John D.; Bry, Lynn; Almeida, Jonas S.; Saltz, Joel; Braun, Jonathan; Tomaszewski, John E.; Gilbertson, John R.; Sinard, John H.; Gerber, Georg K.; Galli, Stephen J.; Golden, Jeffrey A.; Becich, Michael J.

    2016-01-01

    Context We define the scope and needs within the new discipline of computational pathology, a discipline critical to the future of both the practice of pathology and, more broadly, medical practice in general. Objective To define the scope and needs of computational pathology. Data Sources A meeting was convened in Boston, Massachusetts, in July 2014 prior to the annual Association of Pathology Chairs meeting, and it was attended by a variety of pathologists, including individuals highly invested in pathology informatics as well as chairs of pathology departments. Conclusions The meeting made recommendations to promote computational pathology, including clearly defining the field and articulating its value propositions; asserting that the value propositions for health care systems must include means to incorporate robust computational approaches to implement data-driven methods that aid in guiding individual and population health care; leveraging computational pathology as a center for data interpretation in modern health care systems; stating that realizing the value proposition will require working with institutional administrations, other departments, and pathology colleagues; declaring that a robust pipeline should be fostered that trains and develops future computational pathologists, for those with both pathology and non-pathology backgrounds; and deciding that computational pathology should serve as a hub for data-related research in health care systems. The dissemination of these recommendations to pathology and bioinformatics departments should help facilitate the development of computational pathology. PMID:26098131

  10. Asiago spectroscopic classification of 3 transients

    Science.gov (United States)

    Tomasella, L.; Benetti, S.; Cappellaro, E.; Turatto, M.

    2018-01-01

    The Asiago Transient Classification Program (Tomasella et al. 2014, AN, 335, 841) reports the spectroscopic classification of AT 2018eq discovered by R. Belligoli (ISSP) in the direction of M31; PS18bq (AT2018bi) discovered by J. Grzegorzek and Pan-STARRS1 in UGC1791; and AT2018C (= Gaia18aak), a blue hostless transient discovered by Gaia.

  11. Ultraviolet spectroscopic evaluation of bioactive saponin fraction ...

    African Journals Online (AJOL)

    Ultraviolet spectroscopic evaluation of bioactive saponin fraction from the aqueous extract of Vernonia amygdalina [Esteraeceae] leaf. Paul Chukwuemeka ADIUKWU 1*, Martina BONSU 1, Inemesit OKON-BEN 1,. Paul PEPRAH 1, Paapa MENSAH-KANE 1, Jonathan JATO 1 and Grace NAMBATYA 2. 1School of Pharmacy ...

  12. Infrared Spectroscopic Imaging for Prostate Pathology Practice

    Science.gov (United States)

    2009-03-01

    imaging data for biochemical markers of tumor and develop numerical algorithms for grading cancer Goal: Develop algorithm for malignancy recognition...genetic algorithm based method to distinguish benign from malignant epithelium using infrared spectroscopic imaging data was shown to be effective...of existing practice. Larger validation studies are needed. 15. SUBJECT TERMS Spectroscopy, prostate, histopathology, cancer , optimization

  13. Ultraviolet spectroscopic evaluation of bioactive saponin fraction ...

    African Journals Online (AJOL)

    The separation and chromatogram development of resulting pure saponin components was carried out using a HPLC with UV-vis detection at 365 nm. Data for the antipyretic study agrees with previous bioactivity report for the saponin. Chromatographic and spectroscopic evaluation indicated the presence of three pure ...

  14. Nanoantenna-Enhanced Infrared Spectroscopic Chemical Imaging.

    Science.gov (United States)

    Kühner, Lucca; Hentschel, Mario; Zschieschang, Ute; Klauk, Hagen; Vogt, Jochen; Huck, Christian; Giessen, Harald; Neubrech, Frank

    2017-05-26

    Spectroscopic infrared chemical imaging is ideally suited for label-free and spatially resolved characterization of molecular species, but often suffers from low infrared absorption cross sections. Here, we overcome this limitation by utilizing confined electromagnetic near-fields of resonantly excited plasmonic nanoantennas, which enhance the molecular absorption by orders of magnitude. In the experiments, we evaporate microstructured chemical patterns of C 60 and pentacene with nanometer thickness on top of homogeneous arrays of tailored nanoantennas. Broadband mid-infrared spectra containing plasmonic and vibrational information were acquired with diffraction-limited resolution using a two-dimensional focal plane array detector. Evaluating the enhanced infrared absorption at the respective frequencies, spatially resolved chemical images were obtained. In these chemical images, the microstructured chemical patterns are only visible if nanoantennas are used. This confirms the superior performance of our approach over conventional spectroscopic infrared imaging. In addition to the improved sensitivity, our technique provides chemical selectivity, which would not be available with plasmonic imaging that is based on refractive index sensing. To extend the accessible spectral bandwidth of nanoantenna-enhanced spectroscopic imaging, we employed nanostructures with dual-band resonances, providing broadband plasmonic enhancement and sensitivity. Our results demonstrate the potential of nanoantenna-enhanced spectroscopic infrared chemical imaging for spatially resolved characterization of organic layers with thicknesses of several nanometers. This is of potential interest for medical applications which are currently hampered by state-of-art infrared techniques, e.g., for distinguishing cancerous from healthy tissues.

  15. Synthesis, spectroscopic characterization and catalytic oxidation ...

    Indian Academy of Sciences (India)

    Home; Journals; Journal of Chemical Sciences; Volume 123; Issue 3. Synthesis, spectroscopic characterization and catalytic oxidation properties of ONO/ONS donor Schiff base ruthenium(III) complexes containing PPh3/AsPh3. Priyarega M Muthu Tamizh R Karvembu R Prabhakaran K Natarajan. Volume 123 Issue 3 May ...

  16. Time resolved spectroscopic studies on some nanophosphors

    Indian Academy of Sciences (India)

    Wintec

    Abstract. Time resolved spectroscopy is an important tool for studying photophysical processes in phosphors. Present work investigates the steady state and time resolved photoluminescence (PL) spectroscopic characteristics of ZnS, ZnO and (Zn, Mg)O nanophosphors both in powder as well as thin film form.

  17. Highlights of the Brazilian Solar Spectroscope

    Czech Academy of Sciences Publication Activity Database

    Sawant, H. S.; Cecatto, J.R.; Mészárosová, Hana; Faria, C.; Fernandes, F. C. R.; Karlický, Marian; de Andrade, M. C.

    2009-01-01

    Roč. 44, č. 1 (2009), s. 54-57 ISSN 0273-1177 R&D Projects: GA AV ČR IAA300030701 Institutional research plan: CEZ:AV0Z10030501 Keywords : Sun istrumentation * spectroscope * corona * radio radiation Subject RIV: BN - Astronomy, Celestial Mechanics, Astrophysics Impact factor: 1.079, year: 2009

  18. Photoelectric Radial Velocities, Paper XIX Additional Spectroscopic ...

    Indian Academy of Sciences (India)

    ian velocity curve that does justice to the measurements, but it cannot be expected to have much predictive power. Key words. Stars: late-type—stars: radial velocities—spectroscopic binaries—orbits. 0. Preamble. The 'Redman K stars' are a lot of seventh-magnitude K stars whose radial velocities were first observed by ...

  19. The Gaia-ESO Public Spectroscopic Survey

    DEFF Research Database (Denmark)

    Gilmore, G.; Randich, S.; Asplund, M.

    2012-01-01

    The Gaia-ESO Public Spectroscopic Survey has begun and will obtain high quality spectroscopy of some 100000 Milky Way stars, in the field and in open clusters, down to magnitude 19, systematically covering all the major components of the Milky Way. This survey will provide the first homogeneous...

  20. 8th Czechoslovak spectroscopic conference. Abstracts

    International Nuclear Information System (INIS)

    1988-01-01

    Volume 3 of the conference proceedings contains abstracts of 17 invited papers, 101 poster presentations and 7 papers of instrument manufacturers, devoted to special spectroscopic techniques including X-ray microanalysis, X-ray spectral analysis, Moessbauer spectrometry, mass spectrometry, instrumental activation analysis and other instrumental radioanalytical methods, electron spectrometry, and techniques of environmental analysis. Sixty abstracts were inputted in INIS. (A.K.)

  1. Planar chromatography coupled with spectroscopic techniques.

    NARCIS (Netherlands)

    Somsen, G.W.; Wilson, I.D.; Morden, W.

    1995-01-01

    Recent progress in the combination of planar, or thin-layer chromatography (TLC) with a variety of modern spectroscopic techniques is reviewed. The utility of TLC for separation followed by mass spectrometry, with a variety of ionisation techniques, is illustrated with reference to a wide range of

  2. Synthesis, Spectroscopic and Pharmacological Studies of Bivalent ...

    African Journals Online (AJOL)

    NICO

    Synthesis, Spectroscopic and Pharmacological Studies of. Bivalent Copper, Zinc and Mercury Complexes of Thiourea. Shikha Parmar*, Yatendra Kumar and Ashu Mittal. I.T.S Paramedical College (Pharmacy), Delhi Meerut Road, Muradnagar, Ghaziabad 201206, India. Received 4 June 2010, revised 14 June 2010, ...

  3. Structural, thermal and spectroscopic properties of supramolecular ...

    Indian Academy of Sciences (India)

    Home; Journals; Journal of Chemical Sciences; Volume 118; Issue 6. Structural, thermal and spectroscopic properties of supramolecular coordination solids ... trans-[M(NC5H4--CO2)2(OH2)4], participate in exhaustive hydrogen-bond formation among themselves to lead to a robust 3D supramolecular network in the solid ...

  4. Performance optimization of spectroscopic process analyzers

    NARCIS (Netherlands)

    Boelens, Hans F. M.; Kok, Wim Th; de Noord, Onno E.; Smilde, Age K.

    2004-01-01

    To increase the power and the robustness of spectroscopic process analyzers, methods are needed that suppress the spectral variation that is not related to the property of interest in the process stream. An approach for the selection of a suitable method is presented. The approach uses the net

  5. Crystallization and spectroscopic studies of manganese malonate

    Indian Academy of Sciences (India)

    Administrator

    Abstract. The preparation of manganese malonate crystals by gel method and its spectroscopic studies are reported. X-ray diffraction (XRD) pattern reveals the crystalline nature. The FTIR and FT Raman spectra of the crystals are recorded and the vibrational assignments are given with possible explanations. Diffuse reflec-.

  6. A spectroscopic transfer standard for accurate atmospheric CO measurements

    Science.gov (United States)

    Nwaboh, Javis A.; Li, Gang; Serdyukov, Anton; Werhahn, Olav; Ebert, Volker

    2016-04-01

    Atmospheric carbon monoxide (CO) is a precursor of essential climate variables and has an indirect effect for enhancing global warming. Accurate and reliable measurements of atmospheric CO concentration are becoming indispensable. WMO-GAW reports states a compatibility goal of ±2 ppb for atmospheric CO concentration measurements. Therefore, the EMRP-HIGHGAS (European metrology research program - high-impact greenhouse gases) project aims at developing spectroscopic transfer standards for CO concentration measurements to meet this goal. A spectroscopic transfer standard would provide results that are directly traceable to the SI, can be very useful for calibration of devices operating in the field, and could complement classical gas standards in the field where calibration gas mixtures in bottles often are not accurate, available or stable enough [1][2]. Here, we present our new direct tunable diode laser absorption spectroscopy (dTDLAS) sensor capable of performing absolute ("calibration free") CO concentration measurements, and being operated as a spectroscopic transfer standard. To achieve the compatibility goal stated by WMO for CO concentration measurements and ensure the traceability of the final concentration results, traceable spectral line data especially line intensities with appropriate uncertainties are needed. Therefore, we utilize our new high-resolution Fourier-transform infrared (FTIR) spectroscopy CO line data for the 2-0 band, with significantly reduced uncertainties, for the dTDLAS data evaluation. Further, we demonstrate the capability of our sensor for atmospheric CO measurements, discuss uncertainty calculation following the guide to the expression of uncertainty in measurement (GUM) principles and show that CO concentrations derived using the sensor, based on the TILSAM (traceable infrared laser spectroscopic amount fraction measurement) method, are in excellent agreement with gravimetric values. Acknowledgement Parts of this work have been

  7. Roundtable discussion of nuclear spectroscopic quantities - Their determination and use

    International Nuclear Information System (INIS)

    Wood, J.L.

    1986-01-01

    The tools now available for nuclear spectroscopy permit studies of extraordinary breadth and detail. Capabilities generally lie considerably beyond the existing data base for any nucleus. When extended mass regions are considered, one finds that there are essentially no regions studied with the full spectroscopic potential at hand. The main reason for this is that such undertakings place heavy demands on manpower. They have reached a point in the study of low-energy nuclear structure where it is necessary to be highly selective in the problems chose for study. To ensure that the best problems are selected, strong interaction between theory and experiment is needed. Experimentalists need to be aware of the kind of structure problems that can be posed. Theoreticians need to be aware of the potential for generating new spectroscopic information with the available state-of-the-art techniques. With this in mind, the status of the topics covered in this symposium will be discussed with an eye on where the experiments and theoretical developments need to be directed in near future studies

  8. Computer Viruses. Technology Update.

    Science.gov (United States)

    Ponder, Tim, Comp.; Ropog, Marty, Comp.; Keating, Joseph, Comp.

    This document provides general information on computer viruses, how to help protect a computer network from them, measures to take if a computer becomes infected. Highlights include the origins of computer viruses; virus contraction; a description of some common virus types (File Virus, Boot Sector/Partition Table Viruses, Trojan Horses, and…

  9. Optical Computing

    Indian Academy of Sciences (India)

    Home; Journals; Resonance – Journal of Science Education; Volume 8; Issue 6. Optical Computing - Optical Components and Storage Systems. Debabrata Goswami. General Article Volume 8 Issue 6 June 2003 pp 56-71. Fulltext. Click here to view fulltext PDF. Permanent link:

  10. Optical Computing

    Indian Academy of Sciences (India)

    Home; Journals; Resonance – Journal of Science Education; Volume 8; Issue 7. Optical Computing - Research Trends. Debabrata Goswami. General Article Volume 8 Issue 7 July 2003 pp 8-21. Fulltext. Click here to view fulltext PDF. Permanent link: http://www.ias.ac.in/article/fulltext/reso/008/07/0008-0021. Keywords.

  11. Quantum Computation

    Indian Academy of Sciences (India)

    Home; Journals; Resonance – Journal of Science Education; Volume 16; Issue 9. Quantum Computation - Particle and Wave Aspects of Algorithms. Apoorva Patel. General Article Volume 16 Issue 9 September 2011 pp 821-835. Fulltext. Click here to view fulltext PDF. Permanent link:

  12. Quantum Computing

    Indian Academy of Sciences (India)

    quantum dynamics. The study of quantum systems for computation has come into its own since then. In this article we will look at a few concepts which make this framewor k so powerful. 2. Quantum Physics Basics. Consider an electron (say, in a H atom) with two energy levels (ground state and one excited state). In general ...

  13. Structural, spectroscopic, and electrochemical behavior of trans-phenolato cobalt(III) complexes of asymmetric NN'O ligands as archetypes for metallomesogens.

    Science.gov (United States)

    Shakya, Rajendra; Imbert, Camille; Hratchian, Hrant P; Lanznaster, Mauricio; Heeg, Mary Jane; McGarvey, Bruce R; Allard, Marco; Schlegel, H Bernhard; Verani, Claudio N

    2006-06-07

    In order to understand and predict structural, redox, magnetic, and optical properties of more complex and potentially mesogenic electroactive compounds such as [Co(III)(L(t-BuLC))2]ClO4 (1), five archetypical complexes of general formula [Co(III)(L(RA))2]ClO4, where R = H (2), tert-butyl (3), methoxy (4), nitro (5), and chloro (6), were obtained and studied by means of several spectrometric, spectroscopic, and electrochemical methods. The complexes 2, 4, and 6 were characterized by single-crystal X-ray diffraction, and show the metal center in an approximate D2h symmetry. Experimental results support the fact that the electron donating or withdrawing nature of the phenolate-appended substituents changes dramatically the redox and spectroscopic properties of these compounds. The 3d6 electronic configuration of the metal ion dominates the overall geometry adopted by these compounds with the phenolate rings occupying trans positions to one another. Formation of phenoxyl radicals has been observed for 1, 3, and 6, but irreversible ligand oxidation takes place upon bulk electrolysis. These data were compared to detailed B3LYP/6-31G (d)-level computational calculations and have been used to account for the results observed. A comparison between compound 1 and archetype 3, validates the approach of using archetypical models to study metal-containing soft materials.

  14. Forces in General Relativity

    Science.gov (United States)

    Ridgely, Charles T.

    2010-01-01

    Many textbooks dealing with general relativity do not demonstrate the derivation of forces in enough detail. The analyses presented herein demonstrate straightforward methods for computing forces by way of general relativity. Covariant divergence of the stress-energy-momentum tensor is used to derive a general expression of the force experienced…

  15. Cognitive Computing for Security.

    Energy Technology Data Exchange (ETDEWEB)

    Debenedictis, Erik [Sandia National Lab. (SNL-NM), Albuquerque, NM (United States); Rothganger, Fredrick [Sandia National Lab. (SNL-NM), Albuquerque, NM (United States); Aimone, James Bradley [Sandia National Lab. (SNL-NM), Albuquerque, NM (United States); Marinella, Matthew [Sandia National Lab. (SNL-NM), Albuquerque, NM (United States); Evans, Brian Robert [Sandia National Lab. (SNL-NM), Albuquerque, NM (United States); Warrender, Christina E. [Sandia National Lab. (SNL-NM), Albuquerque, NM (United States); Mickel, Patrick [Sandia National Lab. (SNL-NM), Albuquerque, NM (United States)

    2015-12-01

    Final report for Cognitive Computing for Security LDRD 165613. It reports on the development of hybrid of general purpose/ne uromorphic computer architecture, with an emphasis on potential implementation with memristors.

  16. Spectroscopic properties of a two-dimensional time-dependent Cepheid model. II. Determination of stellar parameters and abundances

    Science.gov (United States)

    Vasilyev, V.; Ludwig, H.-G.; Freytag, B.; Lemasle, B.; Marconi, M.

    2018-03-01

    Context. Standard spectroscopic analyses of variable stars are based on hydrostatic 1D model atmospheres. This quasi-static approach has not been theoretically validated. Aim. We aim at investigating the validity of the quasi-static approximation for Cepheid variables. We focus on the spectroscopic determination of the effective temperature Teff, surface gravity log g, microturbulent velocity ξt, and a generic metal abundance log A, here taken as iron. Methods: We calculated a grid of 1D hydrostatic plane-parallel models covering the ranges in effective temperature and gravity that are encountered during the evolution of a 2D time-dependent envelope model of a Cepheid computed with the radiation-hydrodynamics code CO5BOLD. We performed 1D spectral syntheses for artificial iron lines in local thermodynamic equilibrium by varying the microturbulent velocity and abundance. We fit the resulting equivalent widths to corresponding values obtained from our dynamical model for 150 instances in time, covering six pulsational cycles. In addition, we considered 99 instances during the initial non-pulsating stage of the temporal evolution of the 2D model. In the most general case, we treated Teff, log g, ξt, and log A as free parameters, and in two more limited cases, we fixed Teff and log g by independent constraints. We argue analytically that our approach of fitting equivalent widths is closely related to current standard procedures focusing on line-by-line abundances. Results: For the four-parametric case, the stellar parameters are typically underestimated and exhibit a bias in the iron abundance of ≈-0.2 dex. To avoid biases of this type, it is favorable to restrict the spectroscopic analysis to photometric phases ϕph ≈ 0.3…0.65 using additional information to fix the effective temperature and surface gravity. Conclusions: Hydrostatic 1D model atmospheres can provide unbiased estimates of stellar parameters and abundances of Cepheid variables for particular

  17. Spectroscopic diagnosis of foam z-pinch plasmas on SATURN

    International Nuclear Information System (INIS)

    Nash, T.J.; Derzon, M.S.; Allshouse, G.; Deeney, C.; Jobe, D.; McGurn, J.; MacFarlane, J.J.; Wang, P.

    1996-01-01

    Solid and annular silicon aerogel and agar foams were shot on the accelerator SATURN to study plasma initiation, acceleration, and stagnation. SATURN delivers 7 MA with a 50 nsec rise time to these foam loads. We fielded several spectroscopic diagnostics to measure plasma parameters throughout the z-pinch discharge. A spatially resolved single frame time-gated EUV spectrometer measured the extent of plasma ablation off the surface foam. A time integrated crystal spectrometer showed that characteristic K shell radiation of silicon in the aerogel and of S and Na impurities in the agar were all attenuated when the foam loads were coated with a conductive layer of gold. The time resolved pinhole camera showed that in general the quality of the pinch implosions was poor but improved with increasing efforts to improve current continuity such as prepulse and conductive coatings

  18. Analytical Raman spectroscopic discrimination between yellow pigments of the Renaissance

    Science.gov (United States)

    Edwards, Howell G. M.

    2011-10-01

    The Renaissance represented a major advance in painting techniques, subject matter, artistic style and the use of pigments and pigment mixtures. However, most pigments in general use were still mineral-based as most organic dyes were believed to be fugitive; the historical study of artists' palettes and recipes has assumed importance for the attribution of art works to the Renaissance period. Although the application of diagnostic elemental and molecular spectroscopic techniques play vital and complementary roles in the analysis of art works, elemental techniques alone cannot definitively provide the data needed for pigment identification. The advantages and limitations of Raman spectroscopy for the definitive diagnostic characterisation of yellow pigments that were in use during the Renaissance is demonstrated here in consideration of heavy metal oxides and sulphides; these data will be compared with those obtained from analyses of synthetic yellow pigments that were available during the eighteenth and nineteenth Centuries which could have been used in unrecorded restorations of Renaissance paintings.

  19. CT colonography: effect of computer-aided detection of colonic polyps as a second and concurrent reader for general radiologists with moderate experience in CT colonography

    International Nuclear Information System (INIS)

    Mang, Thomas; Ringel, Helmut; Weber, Michael; Bogoni, Luca; Anand, Vikram X.; Hermosillo, Gerardo; Raykar, Vikas; Salganicoff, Marcos; Wolf, Matthias; Chandra, Dass; Curtin, Andrew J.; Lev-Toaff, Anna S.; Noah, Ralph; Shaw, Robert; Summerton, Susan; Tappouni, Rafel F.R.; Obuchowski, Nancy A.

    2014-01-01

    To assess the effectiveness of computer-aided detection (CAD) as a second reader or concurrent reader in helping radiologists who are moderately experienced in computed tomographic colonography (CTC) to detect colorectal polyps. Seventy CTC datasets (34 patients: 66 polyps ≥6 mm; 36 patients: no abnormalities) were retrospectively reviewed by seven radiologists with moderate CTC experience. After primary unassisted evaluation, a CAD second read and, after a time interval of ≥4 weeks, a CAD concurrent read were performed. Areas under the receiver operating characteristic (ROC) curve (AUC), along with per-segment, per-polyp and per-patient sensitivities, and also reading times, were calculated for each reader with and without CAD. Of seven readers, 86 % and 71 % achieved a higher accuracy (segment-level AUC) when using CAD as second and concurrent reader respectively. Average segment-level AUCs with second and concurrent CAD (0.853 and 0.864) were significantly greater (p < 0.0001) than average AUC in the unaided evaluation (0.781). Per-segment, per-polyp, and per-patient sensitivities for polyps ≥6 mm were significantly higher in both CAD reading paradigms compared with unaided evaluation. Second-read CAD reduced readers' average segment and patient specificity by 0.007 and 0.036 (p = 0.005 and 0.011), respectively. CAD significantly improves the sensitivities of radiologists moderately experienced in CTC for polyp detection, both as second reader and concurrent reader. (orig.)

  20. A novel computer system for the evaluation of nasolabial morphology, symmetry and aesthetics after cleft lip and palate treatment. Part 1: General concept and validation.

    Science.gov (United States)

    Pietruski, Piotr; Majak, Marcin; Debski, Tomasz; Antoszewski, Boguslaw

    2017-04-01

    The need for a widely accepted method suitable for a multicentre quantitative evaluation of facial aesthetics after surgical treatment of cleft lip and palate (CLP) has been emphasized for years. The aim of this study was to validate a novel computer system 'Analyse It Doc' (A.I.D.) as a tool for objective anthropometric analysis of the nasolabial region. An indirect anthropometric analysis of facial photographs was conducted with the A.I.D. system and Adobe Photoshop/ImageJ software. Intra-rater and inter-rater reliability and the time required for the analysis were estimated separately for each method and compared. Analysis with A.I.D. system was nearly 10-fold faster than that with the reference evaluation method. The A.I.D. system provided strong inter-rater and intra-rater correlations for linear, angular and area measurements of the nasolabial region, as well as a significantly higher accuracy and reproducibility of angular measurements in submental view. No statistically significant inter-method differences were found for other measurements. The hereby presented novel computer system is suitable for simple, time-efficient and reliable multicenter photogrammetric analyses of the nasolabial region in CLP patients and healthy subjects. Copyright © 2017 European Association for Cranio-Maxillo-Facial Surgery. Published by Elsevier Ltd. All rights reserved.

  1. Integrated photonics for infrared spectroscopic sensing

    Science.gov (United States)

    Lin, Hongtao; Kita, Derek; Han, Zhaohong; Su, Peter; Agarwal, Anu; Yadav, Anupama; Richardson, Kathleen; Gu, Tian; Hu, Juejun

    2017-05-01

    Infrared (IR) spectroscopy is widely recognized as a gold standard technique for chemical analysis. Traditional IR spectroscopy relies on fragile bench-top instruments located in dedicated laboratory settings, and is thus not suitable for emerging field-deployed applications such as in-line industrial process control, environmental monitoring, and point-ofcare diagnosis. Recent strides in photonic integration technologies provide a promising route towards enabling miniaturized, rugged platforms for IR spectroscopic analysis. Chalcogenide glasses, the amorphous compounds containing S, Se or Te, have stand out as a promising material for infrared photonic integration given their broadband infrared transparency and compatibility with silicon photonic integration. In this paper, we discuss our recent work exploring integrated chalcogenide glass based photonic devices for IR spectroscopic chemical analysis, including on-chip cavityenhanced chemical sensing and monolithic integration of mid-IR waveguides with photodetectors.

  2. Spectroscopic follow up of Kepler planet candidates

    DEFF Research Database (Denmark)

    Latham..[], D. W.; Cochran, W. D.; Marcy, G.W.

    2010-01-01

    and not planets, our strategy is to start with reconnaissance spectroscopy using smaller telescopes, to sort out and reject as many of the false positives as possible before going to Keck. During the first Kepler observing season in 2009, more than 100 nights of telescope time were allocated for this work, using......Spectroscopic follow-up observations play a crucial role in the confirmation and characterization of transiting planet candidates identified by Kepler. The most challenging part of this work is the determination of radial velocities with a precision approaching 1 m/s in order to derive masses from...... spectroscopic orbits. The most precious resource for this work is HIRES on Keck I, to be joined by HARPS-North on the William Herschel Telescope when that new spectrometer comes on line in two years. Because a large fraction of the planet candidates are in fact stellar systems involving eclipsing stars...

  3. Spectroscopic follow up of Kepler planet candidates

    DEFF Research Database (Denmark)

    Latham..[], D. W.; Cochran, W. D.; Marcy, G.W.

    2010-01-01

    Spectroscopic follow-up observations play a crucial role in the confirmation and characterization of transiting planet candidates identified by Kepler. The most challenging part of this work is the determination of radial velocities with a precision approaching 1 m/s in order to derive masses from...... spectroscopic orbits. The most precious resource for this work is HIRES on Keck I, to be joined by HARPS-North on the William Herschel Telescope when that new spectrometer comes on line in two years. Because a large fraction of the planet candidates are in fact stellar systems involving eclipsing stars...... and not planets, our strategy is to start with reconnaissance spectroscopy using smaller telescopes, to sort out and reject as many of the false positives as possible before going to Keck. During the first Kepler observing season in 2009, more than 100 nights of telescope time were allocated for this work, using...

  4. Spectroscopic Chemical Analysis Methods and Apparatus

    Science.gov (United States)

    Hug, William F. (Inventor); Reid, Ray D. (Inventor); Bhartia, Rohit (Inventor); Lane, Arthur L. (Inventor)

    2017-01-01

    Spectroscopic chemical analysis methods and apparatus are disclosed which employ deep ultraviolet (e.g. in the 200 nm to 300 nm spectral range) electron beam pumped wide bandgap semiconductor lasers, incoherent wide bandgap semiconductor light emitting devices, and hollow cathode metal ion lasers to perform non-contact, non-invasive detection of unknown chemical analytes. These deep ultraviolet sources enable dramatic size, weight and power consumption reductions of chemical analysis instruments. In some embodiments, Raman spectroscopic detection methods and apparatus use ultra-narrow-band angle tuning filters, acousto-optic tuning filters, and temperature tuned filters to enable ultra-miniature analyzers for chemical identification. In some embodiments Raman analysis is conducted along with photoluminescence spectroscopy (i.e. fluorescence and/or phosphorescence spectroscopy) to provide high levels of sensitivity and specificity in the same instrument.

  5. Complex-Plane Generalization of Scalar Levin Transforms: A Robust, Rapidly Convergent Method to Compute Potentials and Fields in Multi-Layered Media

    OpenAIRE

    Sainath, Kamalesh; Teixeira, Fernando; Donderici, Burkay

    2013-01-01

    We propose the complex-plane generalization of a powerful algebraic sequence acceleration algorithm, the Method of Weighted Averages (MWA), to guarantee exponential-cum-algebraic convergence of Fourier and Fourier-Hankel (F-H) integral transforms. This "complex-plane" MWA, effected via a linear-path detour in the complex plane, results in rapid, absolute convergence of field/potential solutions in multi-layered environments regardless of the source-observer geometry and anisotropy/loss of the...

  6. COMPUTATIONAL THINKING

    Directory of Open Access Journals (Sweden)

    Evgeniy K. Khenner

    2016-01-01

    Full Text Available Abstract. The aim of the research is to draw attention of the educational community to the phenomenon of computational thinking which actively discussed in the last decade in the foreign scientific and educational literature, to substantiate of its importance, practical utility and the right on affirmation in Russian education.Methods. The research is based on the analysis of foreign studies of the phenomenon of computational thinking and the ways of its formation in the process of education; on comparing the notion of «computational thinking» with related concepts used in the Russian scientific and pedagogical literature.Results. The concept «computational thinking» is analyzed from the point of view of intuitive understanding and scientific and applied aspects. It is shown as computational thinking has evolved in the process of development of computers hardware and software. The practice-oriented interpretation of computational thinking which dominant among educators is described along with some ways of its formation. It is shown that computational thinking is a metasubject result of general education as well as its tool. From the point of view of the author, purposeful development of computational thinking should be one of the tasks of the Russian education.Scientific novelty. The author gives a theoretical justification of the role of computational thinking schemes as metasubject results of learning. The dynamics of the development of this concept is described. This process is connected with the evolution of computer and information technologies as well as increase of number of the tasks for effective solutions of which computational thinking is required. Author substantiated the affirmation that including «computational thinking » in the set of pedagogical concepts which are used in the national education system fills an existing gap.Practical significance. New metasubject result of education associated with

  7. The Gaia-ESO Public Spectroscopic Survey

    OpenAIRE

    Gilmore, G.; Randich, S.; Asplund, M.; Binney, J.; Bonifacio, P.; Drew, J.; Feltzing, S.; Ferguson, A.; Jeffries, R.; Micela, G.; Negueruela, I.; Prusti, T.; Rix, H.-W.; Vallenari, A.; Alfaro, E.

    2012-01-01

    The Gaia-ESO Public Spectroscopic Survey has begun and will obtain high quality spectroscopy of some 100000 Milky Way stars, in the field and in open clusters, down to magnitude 19, systematically covering all the major components of the Milky Way. This survey will provide the first homogeneous overview of the distributions of kinematics and chemical element abundances in the Galaxy. The motivation, organisation and implementation of the Gaia-ESO Survey are described, emphasising the compleme...

  8. Algorithmically specialized parallel computers

    CERN Document Server

    Snyder, Lawrence; Gannon, Dennis B

    1985-01-01

    Algorithmically Specialized Parallel Computers focuses on the concept and characteristics of an algorithmically specialized computer.This book discusses the algorithmically specialized computers, algorithmic specialization using VLSI, and innovative architectures. The architectures and algorithms for digital signal, speech, and image processing and specialized architectures for numerical computations are also elaborated. Other topics include the model for analyzing generalized inter-processor, pipelined architecture for search tree maintenance, and specialized computer organization for raster

  9. Detection of spectroscopic binaries in the Gaia-ESO Survey

    Science.gov (United States)

    Van der Swaelmen, M.; Merle, T.; Van Eck, S.; Jorissen, A.

    2017-12-01

    The Gaia-ESO survey (GES) is a ground-based spectroscopic survey, complementing the Gaia mission, in order to obtain high accuracy radial velocities and chemical abundances for 10^5 stars. Thanks to the numerous spectra collected by the GES, the detection of spectroscopic multiple system candidates (SBn, n ≥ 2) is one of the science case that can be tackled. We developed at IAA (Institut d'Astronomie et d'Astrophysique) a novative automatic method to detect multiple components from the cross-correlation function (CCF) of spectra and applied it to the CCFs provided by the GES. Since the bulk of the Milky Way field targets has been observed in both HR10 and HR21 GIRAFFE settings, we are also able to compare the efficiency of our SB detection tool depending on the wavelength range. In particular, we show that HR21 leads to a less efficient detection compared to HR10. The presence of strong and/or saturated lines (Ca II triplet, Mg I line, Paschen lines) in the wavelength domain covered by HR21 hampers the computation of CCFs, which tend to be broadened compared to their HR10 counterpart. The main drawback is that the minimal detectable radial velocity difference is ˜ \\SI{60}km/s for HR21 while it is ˜ \\SI{25}km/s for HR10. A careful design of CCF masks (especially masking Ca triplet lines) can substantially improve the detectability rate of HR21. Since HR21 spectra are quite similar to the one produced by the RVS spectrograph of the Gaia mission, analysis of RVS spectra in the context of spectroscpic binaries can take adavantage of the lessons learned from the GES to maximize the detection rate.

  10. Specialized computer architectures for computational aerodynamics

    Science.gov (United States)

    Stevenson, D. K.

    1978-01-01

    In recent years, computational fluid dynamics has made significant progress in modelling aerodynamic phenomena. Currently, one of the major barriers to future development lies in the compute-intensive nature of the numerical formulations and the relative high cost of performing these computations on commercially available general purpose computers, a cost high with respect to dollar expenditure and/or elapsed time. Today's computing technology will support a program designed to create specialized computing facilities to be dedicated to the important problems of computational aerodynamics. One of the still unresolved questions is the organization of the computing components in such a facility. The characteristics of fluid dynamic problems which will have significant impact on the choice of computer architecture for a specialized facility are reviewed.

  11. PL-1 program system for generalized Patterson superpositions. [PL1GEN, SYMPL1, and ALSPL1, in PL/1 for IBM 360/65 computer

    Energy Technology Data Exchange (ETDEWEB)

    Hubbard, C.R.; Babich, M.W.; Jacobson, R.A.

    1977-01-01

    A new system of three programs written in PL/1 can calculate symmetry and Patterson superposition maps for triclinic, monoclinic, and orthorhombic space groups as well as any space group reducible to one of these three. These programs are based on a system of FORTRAN programs developed at Ames Laboratory, but are more general and have expanded utility, especially with regard to large unit cells. The program PLIGEN calculates a direct access data set, SYMPL1 calculates a direct access symmetry map, and ALSPL1 calculates a superposition map using one or multiple superpositions. A detailed description of the use of these programs including symbolic program listings is included. 2 tables.

  12. Spectroscopic Parameters of Lumbar Intervertebral Disc Material

    Science.gov (United States)

    Terbetas, G.; Kozlovskaja, A.; Varanius, D.; Graziene, V.; Vaitkus, J.; Vaitkuviene, A.

    2009-06-01

    There are numerous methods of investigating intervertebral disc. Visualization methods are widely used in clinical practice. Histological, imunohistochemical and biochemical methods are more used in scientific research. We propose that a new spectroscopic investigation would be useful in determining intervertebral disc material, especially when no histological specimens are available. Purpose: to determine spectroscopic parameters of intervertebral disc material; to determine emission spectra common for all intervertebral discs; to create a background for further spectroscopic investigation where no histological specimen will be available. Material and Methods: 20 patients, 68 frozen sections of 20 μm thickness from operatively removed intervertebral disc hernia were excited by Nd:YAG microlaser STA-01-TH third harmonic 355 nm light throw 0, 1 mm fiber. Spectrophotometer OceanOptics USB2000 was used for spectra collection. Mathematical analysis of spectra was performed by ORIGIN multiple Gaussian peaks analysis. Results: In each specimen of disc hernia were found distinct maximal spectral peaks of 4 types supporting the histological evaluation of mixture content of the hernia. Fluorescence in the spectral regions 370-700 nm was detected in the disc hernias. The main spectral component was at 494 nm and the contribution of the components with the peak wavelength values at 388 nm, 412 nm and 435±5 nm were varying in the different groups of samples. In comparison to average spectrum of all cases, there are 4 groups of different spectral signatures in the region 400-500 nm in the patient groups, supporting a clinical data on different clinical features of the patients. Discussion and Conclusion: besides the classical open discectomy, new minimally invasive techniques of treating intervertebral disc emerge (PLDD). Intervertebral disc in these techniques is assessed by needle, no histological specimen is taken. Spectroscopic investigation via fiber optics through the

  13. Theoretical and experimental investigation on the spectroscopic properties of indigo dye

    Science.gov (United States)

    Amat, Anna; Rosi, Francesca; Miliani, Costanza; Sgamellotti, Antonio; Fantacci, Simona

    2011-05-01

    The spectroscopic properties of indigo, one of the most important natural dyes present in nature, have been investigated by means of DFT and TD-DFT calculations and Raman and IR spectroscopies. The absorption spectra of this dye, in vacuo and in different solvents, have been computed. The formation of aggregates in solvent have been investigated by computing the electronic absorption spectra of the dimer and the trimer, thus evaluating the effects of the aggregation on the optical properties of indigo. The IR and Raman spectra have been measured and computed. The comparison between the experimental and theoretical spectra and the potential energy distribution (PED) of the computed normal modes have been used to perform the assignment of the experimental features in terms of functional group displacements. Finally, the effects of the intermolecular hydrogen bond present in the solid state have been evaluated by computing the vibrational spectra of the dimer. The intention of the present work is to give an insight into both the vibrational and optical properties of indigo as well as to evaluate DFT and TD-DFT potentialities in the study of organic dyes' spectroscopic properties of interest in the cultural heritage field.

  14. Molecular docking, spectroscopic studies and quantum calculations on nootropic drug.

    Science.gov (United States)

    Uma Maheswari, J; Muthu, S; Sundius, Tom

    2014-04-05

    A systematic vibrational spectroscopic assignment and analysis of piracetam [(2-oxo-1-pyrrolidineacetamide)] have been carried out using FT-IR and FT-Raman spectral data. The vibrational analysis was aided by an electronic structure calculation based on the hybrid density functional method B3LYP using a 6-311G++(d,p) basis set. Molecular equilibrium geometries, electronic energies, IR and Raman intensities, and harmonic vibrational frequencies have been computed. The assignments are based on the experimental IR and Raman spectra, and a complete assignment of the observed spectra has been proposed. The UV-visible spectrum of the compound was recorded and the electronic properties, such as HOMO and LUMO energies and the maximum absorption wavelengths λmax were determined by the time-dependent DFT (TD-DFT) method. The geometrical parameters, vibrational frequencies and absorption wavelengths were compared with the experimental data. The complete vibrational assignments are performed on the basis of the potential energy distributions (PED) of the vibrational modes in terms of natural internal coordinates. The simulated FT-IR, FT-Raman, and UV spectra of the title compound have been constructed. Molecular docking studies have been carried out in the active site of piracetam by using Argus Lab. In addition, the potential energy surface, HOMO and LUMO energies, first-order hyperpolarizability and the molecular electrostatic potential have been computed. Copyright © 2014 Elsevier B.V. All rights reserved.

  15. Complex-plane generalization of scalar Levin transforms: A robust, rapidly convergent method to compute potentials and fields in multi-layered media

    International Nuclear Information System (INIS)

    Sainath, Kamalesh; Teixeira, Fernando L.; Donderici, Burkay

    2014-01-01

    We propose the complex-plane generalization of a powerful algebraic sequence acceleration algorithm, the method of weighted averages (MWA), to guarantee exponential-cum-algebraic convergence of Fourier and Fourier–Hankel (F–H) integral transforms. This “complex-plane” MWA, effected via a linear-path detour in the complex plane, results in rapid, absolute convergence of field and potential solutions in multi-layered environments regardless of the source-observer geometry and anisotropy/loss of the media present. In this work, we first introduce a new integration path used to evaluate the field contribution arising from the radiation spectra. Subsequently, we (1) exhibit the foundational relations behind the complex-plane extension to a general Levin-type sequence convergence accelerator, (2) specialize this analysis to one member of the Levin transform family (the MWA), (3) address and circumvent restrictions, arising for two-dimensional integrals associated with wave dynamics problems, through minimal complex-plane detour restrictions and a novel partition of the integration domain, (4) develop and compare two formulations based on standard/real-axis MWA variants, and (5) present validation results and convergence characteristics for one of these two formulations

  16. Characterizing the collision of potassium atoms with a siloxane coated glass surface using spectroscopic methods

    Science.gov (United States)

    Morgus, Tyler Christophe

    2001-07-01

    We have developed a series of three experiments to characterize the collisions between potassium atoms and a siloxane coated non-stick surface on a glass substrate. The first experiment looks at the aggregate effect of multiple collisions of the potassium atoms with the surface. The atoms are observed spectroscopically. The spectroscopic information allows for the calculation of the flux, average velocity, and density of the potassium atoms. These quantities are also calculated with a computer model. The parameters of the model are the probability that a potassium atom will stick to the surface during a collision, and the probabilities that the collision is specular or diffuse. The second experiment uses the photo-desorption effect to create a spatially peaked non-equilibrium density distribution. The rate of decay of this distribution is fit with a computer model whose free parameter is proportional to the probability that an atom will stick to the siloxane coated wall during a collision. The third experiment is designed to observe the results of a single collision with a siloxane coated surface. Again, the potassium atoms are observed spectroscopically, the Doppler effect providing velocity resolution. The intensity of the fluorescence is related to the velocity-density distribution. The density is then theoretically modeled using the same simple kernel, accounting for contributions to the density from the potassium source, specular collisions, and diffuse collisions.

  17. Soliton-like solutions of a generalized variable-coefficient higher order nonlinear Schroedinger equation from inhomogeneous optical fibers with symbolic computation

    International Nuclear Information System (INIS)

    Li Juan; Zhang Haiqiang; Xu Tao; Zhang, Ya-Xing; Tian Bo

    2007-01-01

    For the long-distance communication and manufacturing problems in optical fibers, the propagation of subpicosecond or femtosecond optical pulses can be governed by the variable-coefficient nonlinear Schroedinger equation with higher order effects, such as the third-order dispersion, self-steepening and self-frequency shift. In this paper, we firstly determine the general conditions for this equation to be integrable by employing the Painleve analysis. Based on the obtained 3 x 3 Lax pair, we construct the Darboux transformation for such a model under the corresponding constraints, and then derive the nth-iterated potential transformation formula by the iterative process of Darboux transformation. Through the one- and two-soliton-like solutions, we graphically discuss the features of femtosecond solitons in inhomogeneous optical fibers

  18. Program MASTERCALC: an interactive computer program for radioanalytical computations. Description and operating instructions

    International Nuclear Information System (INIS)

    Goode, W.

    1980-10-01

    MASTERCALC is a computer program written to support radioanalytical computations in the Los Alamos Scientific Laboratory (LASL) Environmental Surveillance Group. Included in the program are routines for gross alpha and beta, 3 H, gross gamma, 90 Sr and alpha spectroscopic determinations. A description of MASTERCALC is presented and its source listing is included. Operating instructions and example computing sessions are given for each type of analysis

  19. Protonated Nitrous Oxide, NNOH(+): Fundamental Vibrational Frequencies and Spectroscopic Constants from Quartic Force Fields

    Science.gov (United States)

    Huang, Xinchuan; Fortenberry, Ryan C.; Lee, Timothy J.

    2013-01-01

    The interstellar presence of protonated nitrous oxide has been suspected for some time. Using established high-accuracy quantum chemical techniques, spectroscopic constants and fundamental vibrational frequencies are provided for the lower energy O-protonated isomer of this cation and its deuterated isotopologue. The vibrationally-averaged B0 and C0 rotational constants are within 6 MHz of their experimental values and the D(subJ) quartic distortion constants agree with experiment to within 3%. The known gas phase O-H stretch of NNOH(+) is 3330.91 cm(exp-1), and the vibrational configuration interaction computed result is 3330.9 cm(exp-1). Other spectroscopic constants are also provided, as are the rest of the fundamental vibrational frequencies for NNOH(+) and its deuterated isotopologue. This high-accuracy data should serve to better inform future observational or experimental studies of the rovibrational bands of protonated nitrous oxide in the ISM and the laboratory.

  20. RADIAL VELOCITIES OF GALACTIC O-TYPE STARS. II. SINGLE-LINED SPECTROSCOPIC BINARIES

    International Nuclear Information System (INIS)

    Williams, S. J.; Gies, D. R.; Hillwig, T. C.; McSwain, M. V.; Huang, W.

    2013-01-01

    We report on new radial velocity measurements of massive stars that are either suspected binaries or lacking prior observations. This is part of a survey to identify and characterize spectroscopic binaries among O-type stars with the goal of comparing the binary fraction of field and runaway stars with those in clusters and associations. We present orbits for HDE 308813, HD 152147, HD 164536, BD–16°4826, and HDE 229232, Galactic O-type stars exhibiting single-lined spectroscopic variation. By fitting model spectra to our observed spectra, we obtain estimates for effective temperature, surface gravity, and rotational velocity. We compute orbital periods and velocity semiamplitudes for each system and note the lack of photometric variation for any system. These binaries probably appear single-lined because the companions are faint and because their orbital Doppler shifts are small compared to the width of the rotationally broadened lines of the primary.

  1. COMPUTERS HAZARDS

    Directory of Open Access Journals (Sweden)

    Andrzej Augustynek

    2007-01-01

    Full Text Available In June 2006, over 12.6 million Polish users of the Web registered. On the average, each of them spent 21 hours and 37 minutes monthly browsing the Web. That is why the problems of the psychological aspects of computer utilization have become an urgent research subject. The results of research into the development of Polish information society carried out in AGH University of Science and Technology, under the leadership of Leslaw H. Haber, in the period from 2000 until present time, indicate the emergence dynamic changes in the ways of computer utilization and their circumstances. One of the interesting regularities has been the inverse proportional relation between the level of computer skills and the frequency of the Web utilization.It has been found that in 2005, compared to 2000, the following changes occurred:- A significant drop in the number of students who never used computers and the Web;- Remarkable increase in computer knowledge and skills (particularly pronounced in the case of first years student- Decreasing gap in computer skills between students of the first and the third year; between male and female students;- Declining popularity of computer games.It has been demonstrated also that the hazard of computer screen addiction was the highest in he case of unemployed youth outside school system. As much as 12% of this group of young people were addicted to computer. A lot of leisure time that these youths enjoyed inducted them to excessive utilization of the Web. Polish housewives are another population group in risk of addiction to the Web. The duration of long Web charts carried out by younger and younger youths has been another matter of concern. Since the phenomenon of computer addiction is relatively new, no specific therapy methods has been developed. In general, the applied therapy in relation to computer addition syndrome is similar to the techniques applied in the cases of alcohol or gambling addiction. Individual and group

  2. Evaluation of liver parenchyma and perfusion using dynamic contrast-enhanced computed tomography and contrast-enhanced ultrasonography in captive green iguanas (Iguana iguana) under general anesthesia.

    Science.gov (United States)

    Nardini, Giordano; Di Girolamo, Nicola; Leopardi, Stefania; Paganelli, Irene; Zaghini, Anna; Origgi, Francesco C; Vignoli, Massimo

    2014-05-13

    Contrast-enhanced diagnostic imaging techniques are considered useful in veterinary and human medicine to evaluate liver perfusion and focal hepatic lesions. Although hepatic diseases are a common occurrence in reptile medicine, there is no reference to the use of contrast-enhanced ultrasound (CEUS) and contrast-enhanced computed tomography (CECT) to evaluate the liver in lizards. Therefore, the aim of this study was to evaluate the pattern of change in echogenicity and attenuation of the liver in green iguanas (Iguana iguana) after administration of specific contrast media. An increase in liver echogenicity and density was evident during CEUS and CECT, respectively. In CEUS, the mean ± SD (median; range) peak enhancement was 19.9% ± 7.5 (18.3; 11.7-34.6). Time to peak enhancement was 134.0 ± 125.1 (68.4; 59.6-364.5) seconds. During CECT, first visualization of the contrast medium was at 3.6 ± 0.5 (4; 3-4) seconds in the aorta, 10.7 ± 2.2 (10.5; 7-14) seconds in the hepatic arteries, and 15 ± 4.5 (14.5; 10-24) seconds in the liver parenchyma. Time to peak was 14.1 ± 3.4 (13; 11-21) and 31 ± 9.6 (29; 23-45) seconds in the aorta and the liver parenchyma, respectively. CEUS and dynamic CECT are practical means to determine liver hemodynamics in green iguanas. Distribution of contrast medium in iguana differed from mammals. Specific reference ranges of hepatic perfusion for diagnostic evaluation of the liver in iguanas are necessary since the use of mammalian references may lead the clinician to formulate incorrect diagnostic suspicions.

  3. Computed tomography of the brain, hepatotoxic drugs and high alcohol consumption in male alcoholic patients and a random sample from the general male population

    Energy Technology Data Exchange (ETDEWEB)

    Muetzell, S. (Univ. Hospital of Uppsala (Sweden). Dept. of Family Medicine)

    1992-01-01

    Computed tomography (CT) of the brain was performed in a random sample of a total of 195 men and 211 male alcoholic patients admitted for the first time during a period of two years from the same geographically limited area of Greater Stockholm as the sample. Laboratory tests were performed, including liver and pancreatic tests. Toxicological screening was performed and the consumption of hepatotoxic drugs was also investigated. The groups were then subdivided with respect to alcohol consumption and use of hepatotoxic drugs: group IA, men from the random sample with low or moderate alcohol consumption and no use of hepatotoxic drugs; IB, men from the random sample with low or moderate alcohol consumption with use of hepatotoxic drugs; IIA, alcoholic inpatients with use of alcohol and no drugs; and IIB, alcoholic inpatients with use of alcohol and drugs. Group IIB was found to have a higher incidence of cortical and subcortical changes than group IA. Group IB had a higher incidence of subcortical changes than group IA, and they differed only in drug use. Groups IIN and IIA only differed in drug use, and IIB had a higher incidence of brian damage except for anterior horn index and wide cerebellar sulci indicating vermian atrophy. Significantly higher serum levels of bilirubin, GGT, ASAT, ALAT, CK LD, and amylase were found in IIB. The results indicate that drug use influences the incidence of cortical and subcortical aberrations, except anterior horn index. It is concluded that the groups with alcohol abuse who used hepatotoxic drugs showed a picture of cortical changes (wide transport sulci and clear-cut of high-grade cortical changes) and also of subcortical aberrations, expressed as an increased widening on the third ventricle.

  4. Computed tomography of the brain, hepatotoxic drugs and high alcohol consumption in male alcoholic patients and a random sample from the general male population

    International Nuclear Information System (INIS)

    Muetzell, S.

    1992-01-01

    Computed tomography (CT) of the brain was performed in a random sample of a total of 195 men and 211 male alcoholic patients admitted for the first time during a period of two years from the same geographically limited area of Greater Stockholm as the sample. Laboratory tests were performed, including liver and pancreatic tests. Toxicological screening was performed and the consumption of hepatotoxic drugs was also investigated. The groups were then subdivided with respect to alcohol consumption and use of hepatotoxic drugs: group IA, men from the random sample with low or moderate alcohol consumption and no use of hepatotoxic drugs; IB, men from the random sample with low or moderate alcohol consumption with use of hepatotoxic drugs; IIA, alcoholic inpatients with use of alcohol and no drugs; and IIB, alcoholic inpatients with use of alcohol and drugs. Group IIB was found to have a higher incidence of cortical and subcortical changes than group IA. Group IB had a higher incidence of subcortical changes than group IA, and they differed only in drug use. Groups IIN and IIA only differed in drug use, and IIB had a higher incidence of brian damage except for anterior horn index and wide cerebellar sulci indicating vermian atrophy. Significantly higher serum levels of bilirubin, GGT, ASAT, ALAT, CK LD, and amylase were found in IIB. The results indicate that drug use influences the incidence of cortical and subcortical aberrations, except anterior horn index. It is concluded that the groups with alcohol abuse who used hepatotoxic drugs showed a picture of cortical changes (wide transport sulci and clear-cut of high-grade cortical changes) and also of subcortical aberrations, expressed as an increased widening on the third ventricle

  5. ORCODE. 77: a computer routine to control a nuclear physics experiment by a PDP-15 + CAMAC system, written in assembler language and including many new routines of general interest

    Energy Technology Data Exchange (ETDEWEB)

    Dickens, J.K.; McConnell, J.W.

    1977-03-29

    ORCODE.77 is a versatile data-handling computer routine written in MACRO (assembler) language for a PDP-15 computer with EAE (extended arithmetic capability) connected to a CAMAC interface. The Interrupt feature of the computer is utilized. Although the code is oriented for a specific experimental problem, there are many routines of general interest, including a CAMAC Scaler handler, an executive routine to interpret and act upon three-character teletype commands, concise routines to type out double-precision integers (both octal and decimal) and floating-point numbers and to read in integers and floating-point numbers, a routine to convert to and from PDP-15 FORTRAN-IV floating-point format, a routine to handle clock interrupts, and our own DECTAPE handling routine. Routines having specific applications which are applicable to other very similar applications include a display routine using CAMAC instructions, control of external mechanical equipment using CAMAC instructions, storage of data from an Analog-to-digital Converter, analysis of stored data into time-dependent pulse-height spectra, and a routine to read the contents of a Nuclear Data 5050 Analyzer and to prepare DECTAPE output of these data for subsequent analysis by a code written in PDP-15-compiled FORTRAN-IV.

  6. ORCODE.77: a computer routine to control a nuclear physics experiment by a PDP-15 + CAMAC system, written in assembler language and including many new routines of general interest

    International Nuclear Information System (INIS)

    Dickens, J.K.; McConnell, J.W.

    1977-01-01

    ORCODE.77 is a versatile data-handling computer routine written in MACRO (assembler) language for a PDP-15 computer with EAE (extended arithmetic capability) connected to a CAMAC interface. The Interrupt feature of the computer is utilized. Although the code is oriented for a specific experimental problem, there are many routines of general interest, including a CAMAC Scaler handler, an executive routine to interpret and act upon three-character teletype commands, concise routines to type out double-precision integers (both octal and decimal) and floating-point numbers and to read in integers and floating-point numbers, a routine to convert to and from PDP-15 FORTRAN-IV floating-point format, a routine to handle clock interrupts, and our own DECTAPE handling routine. Routines having specific applications which are applicable to other very similar applications include a display routine using CAMAC instructions, control of external mechanical equipment using CAMAC instructions, storage of data from an Analog-to-digital Converter, analysis of stored data into time-dependent pulse-height spectra, and a routine to read the contents of a Nuclear Data 5050 Analyzer and to prepare DECTAPE output of these data for subsequent analysis by a code written in PDP-15-compiled FORTRAN-IV

  7. Volunteer Computing for Science Gateways

    OpenAIRE

    Anderson, David

    2017-01-01

    This poster offers information about volunteer computing for science gateways that offer high-throughput computing services. Volunteer computing can be used to get computing power. This increases the visibility of the gateway to the general public as well as increasing computing capacity at little cost.

  8. Computational mechanics

    Energy Technology Data Exchange (ETDEWEB)

    Goudreau, G.L.

    1993-03-01

    The Computational Mechanics thrust area sponsors research into the underlying solid, structural and fluid mechanics and heat transfer necessary for the development of state-of-the-art general purpose computational software. The scale of computational capability spans office workstations, departmental computer servers, and Cray-class supercomputers. The DYNA, NIKE, and TOPAZ codes have achieved world fame through our broad collaborators program, in addition to their strong support of on-going Lawrence Livermore National Laboratory (LLNL) programs. Several technology transfer initiatives have been based on these established codes, teaming LLNL analysts and researchers with counterparts in industry, extending code capability to specific industrial interests of casting, metalforming, and automobile crash dynamics. The next-generation solid/structural mechanics code, ParaDyn, is targeted toward massively parallel computers, which will extend performance from gigaflop to teraflop power. Our work for FY-92 is described in the following eight articles: (1) Solution Strategies: New Approaches for Strongly Nonlinear Quasistatic Problems Using DYNA3D; (2) Enhanced Enforcement of Mechanical Contact: The Method of Augmented Lagrangians; (3) ParaDyn: New Generation Solid/Structural Mechanics Codes for Massively Parallel Processors; (4) Composite Damage Modeling; (5) HYDRA: A Parallel/Vector Flow Solver for Three-Dimensional, Transient, Incompressible Viscous How; (6) Development and Testing of the TRIM3D Radiation Heat Transfer Code; (7) A Methodology for Calculating the Seismic Response of Critical Structures; and (8) Reinforced Concrete Damage Modeling.

  9. Computer algebra applications

    International Nuclear Information System (INIS)

    Calmet, J.

    1982-01-01

    A survey of applications based either on fundamental algorithms in computer algebra or on the use of a computer algebra system is presented. Recent work in biology, chemistry, physics, mathematics and computer science is discussed. In particular, applications in high energy physics (quantum electrodynamics), celestial mechanics and general relativity are reviewed. (Auth.)

  10. TRAINING FUTURE TEACHERS OF COMPUTER SCIENCE FOR WORKING OUT TECHNOLOGICAL CARDS OF LESSONS IN THE CONDITIONS OF REALIZATION OF THE FEDERAL STATE EDUCATIONAL STANDARD FOR GENERAL EDUCATION

    Directory of Open Access Journals (Sweden)

    Екатерина Николаевна Кувшинова

    2017-12-01

    Full Text Available This article is devoted to a problem of readiness of future teachers of informatics for development of flow charts of the lessons displaying the main requirements of Federal state educational standards of the main general education (FGOS of Ltd company to planning and the organization of educational process taking into account system and activity approach in training. Content of system and activity approach in training, the universal educational actions (UEA reveals. Main units of the flow chart of a lesson of informatics are considered. The substantial block of the flow chart of a lesson of informatics determined by a training material which provides achievement of the planned subject results of training, and also forming and development of UUD, all-educational skills, ICT competences, competences of educational and research and project activities is stated.Subject results of training to which the abilities specific to a subject, types of activity on receipt of new knowledge within a subject, to its transformation and application in educational, educational and project and social and project situations, forming of scientific type of thinking, scientific ideas of key theories, types and types of the relations, ownership of scientific terminology, key concepts, methods and acceptances belong [10] are analyzed.Step-by-step training of future teachers of informatics for development of flow charts of lessons is discussed.

  11. Automatic rib segmentation and labeling in computed tomography scans using a general framework for detection, recognition and segmentation of objects in volumetric data.

    Science.gov (United States)

    Staal, Joes; van Ginneken, Bram; Viergever, Max A

    2007-02-01

    A system for automatic segmentation and labeling of the complete rib cage in chest CT scans is presented. The method uses a general framework for automatic detection, recognition and segmentation of objects in three-dimensional medical images. The framework consists of five stages: (1) detection of relevant image structures, (2) construction of image primitives, (3) classification of the primitives, (4) grouping and recognition of classified primitives and (5) full segmentation based on the obtained groups. For this application, first 1D ridges are extracted in 3D data. Then, primitives in the form of line elements are constructed from the ridge voxels. Next a classifier is trained to classify the primitives in foreground (ribs) and background. In the grouping stage centerlines are formed from the foreground primitives and rib numbers are assigned to the centerlines. In the final segmentation stage, the centerlines act as initialization for a seeded region growing algorithm. The method is tested on 20 CT-scans. Of the primitives, 97.5% is classified correctly (sensitivity is 96.8%, specificity is 97.8%). After grouping, 98.4% of the ribs are recognized. The final segmentation is qualitatively evaluated and is very accurate for over 80% of all ribs, with slight errors otherwise.

  12. Genome-Wide Study of Percent Emphysema on Computed Tomography in the General Population. The Multi-Ethnic Study of Atherosclerosis Lung/SNP Health Association Resource Study

    Science.gov (United States)

    Manichaikul, Ani; Hoffman, Eric A.; Smolonska, Joanna; Gao, Wei; Cho, Michael H.; Baumhauer, Heather; Budoff, Matthew; Austin, John H. M.; Washko, George R.; Carr, J. Jeffrey; Kaufman, Joel D.; Pottinger, Tess; Powell, Charles A.; Wijmenga, Cisca; Zanen, Pieter; Groen, Harry J. M.; Postma, Dirkje S.; Wanner, Adam; Rouhani, Farshid N.; Brantly, Mark L.; Powell, Rhea; Smith, Benjamin M.; Rabinowitz, Dan; Raffel, Leslie J.; Hinckley Stukovsky, Karen D.; Crapo, James D.; Beaty, Terri H.; Hokanson, John E.; Silverman, Edwin K.; Dupuis, Josée; O’Connor, George T.; Boezen, H. Marike; Rich, Stephen S.

    2014-01-01

    Rationale: Pulmonary emphysema overlaps partially with spirometrically defined chronic obstructive pulmonary disease and is heritable, with moderately high familial clustering. Objectives: To complete a genome-wide association study (GWAS) for the percentage of emphysema-like lung on computed tomography in the Multi-Ethnic Study of Atherosclerosis (MESA) Lung/SNP Health Association Resource (SHARe) Study, a large, population-based cohort in the United States. Methods: We determined percent emphysema and upper-lower lobe ratio in emphysema defined by lung regions less than −950 HU on cardiac scans. Genetic analyses were reported combined across four race/ethnic groups: non-Hispanic white (n = 2,587), African American (n = 2,510), Hispanic (n = 2,113), and Chinese (n = 704) and stratified by race and ethnicity. Measurements and Main Results: Among 7,914 participants, we identified regions at genome-wide significance for percent emphysema in or near SNRPF (rs7957346; P = 2.2 × 10−8) and PPT2 (rs10947233; P = 3.2 × 10−8), both of which replicated in an additional 6,023 individuals of European ancestry. Both single-nucleotide polymorphisms were previously implicated as genes influencing lung function, and analyses including lung function revealed independent associations for percent emphysema. Among Hispanics, we identified a genetic locus for upper-lower lobe ratio near the α-mannosidase–related gene MAN2B1 (rs10411619; P = 1.1 × 10−9; minor allele frequency [MAF], 4.4%). Among Chinese, we identified single-nucleotide polymorphisms associated with upper-lower lobe ratio near DHX15 (rs7698250; P = 1.8 × 10−10; MAF, 2.7%) and MGAT5B (rs7221059; P = 2.7 × 10−8; MAF, 2.6%), which acts on α-linked mannose. Among African Americans, a locus near a third α-mannosidase–related gene, MAN1C1 (rs12130495; P = 9.9 × 10−6; MAF, 13.3%) was associated with percent emphysema. Conclusions: Our results suggest that some genes previously identified as

  13. Theory of computation

    CERN Document Server

    Tourlakis, George

    2012-01-01

    Learn the skills and acquire the intuition to assess the theoretical limitations of computer programming Offering an accessible approach to the topic, Theory of Computation focuses on the metatheory of computing and the theoretical boundaries between what various computational models can do and not do—from the most general model, the URM (Unbounded Register Machines), to the finite automaton. A wealth of programming-like examples and easy-to-follow explanations build the general theory gradually, which guides readers through the modeling and mathematical analysis of computational pheno

  14. Enhancing forensic science with spectroscopic imaging

    Science.gov (United States)

    Ricci, Camilla; Kazarian, Sergei G.

    2006-09-01

    This presentation outlines the research we are developing in the area of Fourier Transform Infrared (FTIR) spectroscopic imaging with the focus on materials of forensic interest. FTIR spectroscopic imaging has recently emerged as a powerful tool for characterisation of heterogeneous materials. FTIR imaging relies on the ability of the military-developed infrared array detector to simultaneously measure spectra from thousands of different locations in a sample. Recently developed application of FTIR imaging using an ATR (Attenuated Total Reflection) mode has demonstrated the ability of this method to achieve spatial resolution beyond the diffraction limit of infrared light in air. Chemical visualisation with enhanced spatial resolution in micro-ATR mode broadens the range of materials studied with FTIR imaging with applications to pharmaceutical formulations or biological samples. Macro-ATR imaging has also been developed for chemical imaging analysis of large surface area samples and was applied to analyse the surface of human skin (e.g. finger), counterfeit tablets, textile materials (clothing), etc. This approach demonstrated the ability of this imaging method to detect trace materials attached to the surface of the skin. This may also prove as a valuable tool in detection of traces of explosives left or trapped on the surfaces of different materials. This FTIR imaging method is substantially superior to many of the other imaging methods due to inherent chemical specificity of infrared spectroscopy and fast acquisition times of this technique. Our preliminary data demonstrated that this methodology will provide the means to non-destructive detection method that could relate evidence to its source. This will be important in a wider crime prevention programme. In summary, intrinsic chemical specificity and enhanced visualising capability of FTIR spectroscopic imaging open a window of opportunities for counter-terrorism and crime-fighting, with applications ranging

  15. PRIMitive Asteroids Spectroscopic Survey - PRIMASS: First Results

    Science.gov (United States)

    de Leon, Julia; Pinilla-Alonso, Noemi; Campins, Humberto; Lorenzi, Vania; Licandro, Javier; Morate, David; Tanga, Paolo; Cellino, Alberto; Delbo, Marco

    2015-11-01

    NASA OSIRIS-REx and JAXA Hayabusa 2 sample-return missions have targeted two near-Earth asteroids: (101955) Bennu and (162173) 1999 JU3, respectively. These are primitive asteroids that are believed to originate in the inner belt, where five distinct sources have been identified: four primitive collisional families (Polana, Erigone, Sulamitis, and Clarissa), and a population of low-albedo and low-inclination background asteroids. Identifying and characterizing the populations from which these two NEAs might originate will enchance the science return of the two missions.With this main objective in mind, we initiated in 2010 a spectroscopic survey in the visible and the near-infrared to characterize the primitive collisional families in the inner belt and the low-albedo background population. This is the PRIMitive Asteroids Spectroscopic Survey - PRIMASS. So far we have obtained more than 200 spectra using telescopes located at different observatories. PRIMASS uses a variety of ground based facilities. Most of the spectra have been obtained using the 10.4m Gran Telescopio Canarias (GTC), and the 3.6m Telescopio Nazionale Galileo (TNG), both located at the El Roque de los Muchachos Observatory (La Palma, Spain), and the 3.0m NASA Infrared Telescope Facility on Mauna Kea (Hawai, USA).We present the first results from our on-going survey (de Leon et al. 2015; Pinilla-Alonso et al. 2015; Morate et al. 2015), focused on the Polana and the Erigone primitive families, with visible and near-infrared spectra of more than 200 objects, most of them with no previous spectroscopic data. Our survey is already the largest database of primitive asteroids spectra, and we keep obtaining data on the Sulamitis and the Clarissa families, as well as on the background low-albedo population.

  16. Exploratory multivariate spectroscopic study on human skin.

    Science.gov (United States)

    Lauridsen, Rikke Kragh; Everland, Hanne; Nielsen, Lene Feldskov; Engelsen, Søren Balling; Nørgaard, Lars

    2003-05-01

    Spectroscopy on human skin is a field that is being adopted increasingly because of its rapidity and high reproducibility. Infrared reflectance (IR), near-infrared reflectance (NIR), and fluorescence spectroscopy have previously been applied to human skin in vivo to compare healthy and sick skin, including skin cancer, atopy, and leprosy. Exploratory data analysis/chemometrics is a tool for evaluating multivariate data such as spectroscopic measurements. The objective of this study was to explore the spectral variance spanned by people with normal integument, and to demonstrate the advantages of multivariate analysis to skin research. IR, NIR and fluorescence spectroscopy have been carried out in vivo on 216 volunteers' forearms before and after four tape strippings. The subjects were asked to fill in a questionnaire regarding factors suspected to influence the measurement results. Principal Component Analysis (PCA) was used to investigate whether the population can be divided into groups on the basis of their skin chemistry. Unless otherwise stated, the results are from the measurements prior to stripping. In contrast to IR and fluorescence spectra, NIR spectra proved able to detect gender differences. By use of PCA, classifications on male and female subjects were observed from the IR and NIR measurements, and as an indication from the fluorescence measurements. The NIR and fluorescence measurements varied between elderly and young subjects. The largest variance in the fluorescence landscapes was seen between pigmented and non-pigmented skin. No connection was found between the spectroscopic measurements and smoking or drinking habits. Future spectroscopic skin investigations should be balanced as regards to gender and age, as these can possibly affect the measurement results. Chemometrics proved to be superior to traditional attempts of interpreting the spectra.

  17. Isospin asymmetry dependence of the α spectroscopic factor for heavy nuclei

    International Nuclear Information System (INIS)

    Seif, W. M.; Shalaby, M.; Alrakshy, M. F.

    2011-01-01

    Both the valence nucleons (holes) and the isospin asymmetry dependencies of the preformation probability of an α-cluster inside parents radioactive nuclei are investigated. The calculations are employed in the framework of the density-dependent cluster model of an α-decay process for the even-even spherical parents nuclei with protons number around the closed shell Z 0 = 82 and neutrons number around the closed shells Z 0 = 82 and Z 0 = 126. The microscopic α-daughter nuclear interaction potential is calculated in the framework of the Hamiltonian energy density approach based on the SLy4 Skyrme-like effective interaction. Also, the calculations based on the realistic effective M3Y-Paris nucleon-nucleon force have been used to confirm the results. The calculations then proceed to find the assault frequency and the α penetration probability within the WKB approximation. The half-lives of the different mentioned α decays are then determined and have been used in turn to find the α spectroscopic factor. We found that the spectroscopic factor increases with increasing the isospin asymmetry of the parent nuclei if they have valence protons and neutrons. When the parent nuclei have neutron or proton holes in addition to the valence protons or neutrons, then the spectroscopic factor is found to decrease with increasing isospin asymmetry. The obtained results show also that the deduced spectroscopic factors follow individual linear behaviors as a function of the multiplication of the valence proton (N p ) and neutron (N n ) numbers. These linear dependencies are correlated with the closed shells core (Z 0 ,N 0 ). The same individual linear behaviors are obtained as a function of the multiplication of N p N n and the isospin asymmetry parameter, N p N n I. Moreover, the whole deduced spectroscopic factors are found to exhibit a nearly general linear trend with the function N p N n /(Z 0 +N 0 ).

  18. Automated reliability assessment for spectroscopic redshift measurements

    Science.gov (United States)

    Jamal, S.; Le Brun, V.; Le Fèvre, O.; Vibert, D.; Schmitt, A.; Surace, C.; Copin, Y.; Garilli, B.; Moresco, M.; Pozzetti, L.

    2018-03-01

    Context. Future large-scale surveys, such as the ESA Euclid mission, will produce a large set of galaxy redshifts (≥106) that will require fully automated data-processing pipelines to analyze the data, extract crucial information and ensure that all requirements are met. A fundamental element in these pipelines is to associate to each galaxy redshift measurement a quality, or reliability, estimate. Aim. In this work, we introduce a new approach to automate the spectroscopic redshift reliability assessment based on machine learning (ML) and characteristics of the redshift probability density function. Methods: We propose to rephrase the spectroscopic redshift estimation into a Bayesian framework, in order to incorporate all sources of information and uncertainties related to the redshift estimation process and produce a redshift posterior probability density function (PDF). To automate the assessment of a reliability flag, we exploit key features in the redshift posterior PDF and machine learning algorithms. Results: As a working example, public data from the VIMOS VLT Deep Survey is exploited to present and test this new methodology. We first tried to reproduce the existing reliability flags using supervised classification in order to describe different types of redshift PDFs, but due to the subjective definition of these flags (classification accuracy 58%), we soon opted for a new homogeneous partitioning of the data into distinct clusters via unsupervised classification. After assessing the accuracy of the new clusters via resubstitution and test predictions (classification accuracy 98%), we projected unlabeled data from preliminary mock simulations for the Euclid space mission into this mapping to predict their redshift reliability labels. Conclusions: Through the development of a methodology in which a system can build its own experience to assess the quality of a parameter, we are able to set a preliminary basis of an automated reliability assessment for

  19. Spectroscopic methods in gas hydrate research.

    Science.gov (United States)

    Rauh, Florian; Mizaikoff, Boris

    2012-01-01

    Gas hydrates are crystalline structures comprising a guest molecule surrounded by a water cage, and are particularly relevant due to their natural occurrence in the deep sea and in permafrost areas. Low molecular weight molecules such as methane and carbon dioxide can be sequestered into that cage at suitable temperatures and pressures, facilitating the transition to the solid phase. While the composition and structure of gas hydrates appear to be well understood, their formation and dissociation mechanisms, along with the dynamics and kinetics associated with those processes, remain ambiguous. In order to take advantage of gas hydrates as an energy resource (e.g., methane hydrate), as a sequestration matrix in (for example) CO(2) storage, or for chemical energy conservation/storage, a more detailed molecular level understanding of their formation and dissociation processes, as well as the chemical, physical, and biological parameters that affect these processes, is required. Spectroscopic techniques appear to be most suitable for analyzing the structures of gas hydrates (sometimes in situ), thus providing access to such information across the electromagnetic spectrum. A variety of spectroscopic methods are currently used in gas hydrate research to determine the composition, structure, cage occupancy, guest molecule position, and binding/formation/dissociation mechanisms of the hydrate. To date, the most commonly applied techniques are Raman spectroscopy and solid-state nuclear magnetic resonance (NMR) spectroscopy. Diffraction methods such as neutron and X-ray diffraction are used to determine gas hydrate structures, and to study lattice expansions. Furthermore, UV-vis spectroscopic techniques and scanning electron microscopy (SEM) have assisted in structural studies of gas hydrates. Most recently, waveguide-coupled mid-infrared spectroscopy in the 3-20 μm spectral range has demonstrated its value for in situ studies on the formation and dissociation of gas

  20. Association of computed tomography-derived left ventricular size with major cardiovascular events in the general population: the Heinz Nixdorf recall study.

    Science.gov (United States)

    Dykun, Iryna; Geisel, Marie H; Kälsch, Hagen; Lehmann, Nils; Bauer, Marcus; Moebus, Susanne; Jöckel, Karl-Heinz; Möhlenkamp, Stefan; Erbel, Raimund; Mahabadi, Amir A

    2015-05-01

    To investigate the relationship between LV size as determined by non-contrast enhanced cardiac CT with incident cardiovascular disease in the general population free of clinical cardiovascular disease. LV axial area was quantified from non-contrast CT in axial, end-diastolic images at a mid-ventricular slice in participants from the population-based Heinz Nixdorf recall study, free of cardiovascular disease (n=3926, 59±8years, 53%female). LV size index (LVI) was defined as the quotient of LV area and body surface area. Major CV events (coronary events, stroke, CV death) were assessed during follow-up. Association of LVI with events was assessed using Cox regression analysis in unadjusted and multivariable adjusted models. During 8.0±1.5years of follow-up, 219 subjects developed a major CV event. Those with events had larger LVI at baseline (2258±352 vs. 2149±276 mm2/m2, p<0.0001). In univariate analysis, increase of LVI by 1 standard deviation was associated with 40% higher risk of events (HR(95%CI):1.41(1.26-1.59), p<0.0001). Associations remained statistically significant after adjustment for CV risk factors (1.24(1.10-1.40), p=0.0007) and when further adjusting for CAC (1.21(1.07-1.37), p=0.003). There was a trend towards stronger association for subjects with low CAC-score (CAC<100:1.41(1.16-1.71), p=0.0005, CAC≥100:1.24(1.06-1.44), p=0.006) in univariate analysis which persisted after multivariable adjustment (CAC<100: 1.41(1.14-1.73), p=0.001, CAC≥100: 1.12(0.96-1.31), p=0.16). CT-derived LV size is associated with incident major CV events independent of traditional risk factors and CAC-score in a population-based cohort and may improve the prediction of hard events especially in subjects with low CAC-scores. Copyright © 2015 Elsevier Ireland Ltd. All rights reserved.

  1. Association of computed tomography-derived left atrial size with major cardiovascular events in the general population: the Heinz Nixdorf Recall Study.

    Science.gov (United States)

    Mahabadi, Amir A; Geisel, Marie H; Lehmann, Nils; Lammerding, Christian; Kälsch, Hagen; Bauer, Marcus; Moebus, Susanne; Jöckel, Karl-Heinz; Erbel, Raimund; Möhlenkamp, Stefan

    2014-06-15

    Echocardiography based data suggests that left atrial (LA) size is associated with cardiovascular morbidity and mortality. Once non-contrast cardiac CT is performed for prevention purposes, information on the LA is readily available. We aimed to determine whether LA area from non-contrast cardiac CT is associated with incident major cardiovascular (CV) events, independent of CV risk factors and coronary artery calcium (CAC), based on a general population cohort. Subjects aged 45-75 years without prevalent CV disease from the population-based Heinz Nixdorf Recall Study were enrolled between 2000 and 2003. LA area at the level of the mitral valve was quantified from non-contrast cardiac CT. Major CV events (coronary event, stroke, CV death) were assessed during follow-up. The association of LA with events was assessed using Cox regression analysis. Overall, 3958 subjects (59.2 ± 7.7 years, 53% female) were included. Mean LA area was 17.64 ± 4.22 cm(2) (range: 7.16-44.13 cm(2)). During 8.0 ± 1.5 years of follow-up, 221 major CV events occurred. In univariate analysis, increase of LA size by 1 standard deviation was associated with nearly 50% excess events (HR (95%CI): 1.48 (1.32-1.65)), which remained significant after adjustment for CV risk factors (HR (95%CI): 1.25 (1.09-1.43)) and when additionally adjusting for CAC (HR (95%CI): 1.22 (1.07-1.40)). Associations for LA size were similar for each endpoint and again independent of risk factors and CAC (coronary event: HR (95%CI): 1.21 (1.01-1.45); stroke: 1.31 (1.05-1.63); CV death: 1.33 (1.03-1.71)). LA size is associated with incident major CV events independent of risk factors and CAC-score. Once cardiac CT imaging is performed, assessment of LA size may complement information of this imaging modality. Copyright © 2014 Elsevier Ireland Ltd. All rights reserved.

  2. Spectroscopic investigations of carious tooth decay.

    Science.gov (United States)

    Thareja, R K; Sharma, A K; Shukla, Shobha

    2008-11-01

    We report on the elemental composition of healthy and infected part of human tooth using laser induced breakdown spectroscopy (LIBS). We have used prominent constituent transitions in laser-excited tooth to diagnose the state of the tooth. A nanosecond laser pulse (355nm, 5ns) was used as an ablating pulse and the sodium (3s2S-3p2P) at 588.99 and (3s2S-3p2P) at 589.99nm, strontium (5s21S-1s5P) at 460.55nm, and calcium (3d3D-4f 3F0) at 452.55nm transitions for spectroscopic analysis. The spectroscopic observations in conjunction with discriminate analysis showed that calcium attached to the hydroxyapatite structure of the tooth was affected severely at the infected part of the tooth. The position-time plots generated from two-dimensional (2D) images conclusively showed a decrease in calcium concentration in the infected region of the irradiated tooth. Using the technique, we could distinguish between the healthy and carious parts of the tooth with significant accuracy.

  3. Spectroscopic studies of pulsed-power plasmas

    International Nuclear Information System (INIS)

    Maron, Y.; Arad, R.; Dadusc, G.; Davara, G.; Duvall, R.E.; Fisher, V.; Foord, M.E.; Fruchtman, A.; Gregorian, L.; Krasik, Ya.

    1993-01-01

    Recently developed spectroscopic diagnostic techniques are used to investigate the plasma behavior in a Magnetically Insulated Ion Diode, a Plasma Opening Switch, and a gas-puffed Z-pinch. Measurements with relatively high spectral, temporal, and spatial resolutions are performed. The particle velocity and density distributions within a few tens of microns from the dielectric-anode surface are observed using laser spectroscopy. Collective fluctuating electric fields in the plasma are inferred from anisotropic Stark broadening. For the Plasma Opening Switch experiment, a novel gaseous plasma source was developed which is mounted inside the high-voltage inner conductor. The properties of this source, together with spectroscopic observations of the electron density and particle velocities of the injected plasma, are described. Emission line intensities and spectral profiles give the electron kinetic energies during the switch operation and the ion velocity distributions. Secondary plasma ejection from the electrodes is also studied. In the Z-pinch experiment, spectral emission-line profiles are studied during the implosion phase. Doppler line shifts and widths yield the radial velocity distributions for various charge states in various regions of the plasma. Effects of plasma ejection from the cathode are also studied

  4. Spectroscopic Analysis of Planetary Host Stars

    Science.gov (United States)

    Rittipruk, P.; Yushchenko, A.; Kang, Y. W.

    2014-08-01

    We observed the high resolution spectra of extra-solar planet host stars. The spectroscopic data of host stars were observed using the CHIRON echelle spectrometer and R-C Spectrograph for magnetic activity on the SMART-1.5 meter telescope at CTIO, Chile. The analysis of spectroscopic data was performed using URAN and SYNTHE programs. These spectra allow us to determine the effective temperatures, surface gravities, microturbulent velocities and, finally, the chemical composition of the hosts was obtained by spectrum synthesis. One of the targets, namely HD 47536, the host of two planets, appeared to be a halo star with overabundances of neutron capture elements. The effective temperature and the surface gravity of this star are 4400 K and log=1.5 respectively, the iron is underabundant by 0.6 dex. The heavy elements (up to thorium, Z=90) show the overabundances with respect to iron. The signs of accretion of interstellar gas are found in the atmosphere of this star.

  5. Spectroscopic enhancement in nanoparticles embedded glasses

    Energy Technology Data Exchange (ETDEWEB)

    Sahar, M. R., E-mail: mrahim057@gmail.com; Ghoshal, S. K., E-mail: mrahim057@gmail.com [Advanced Optical Material Research Group, Department of Physics, Faculty of Science, Universiti Teknologi Malaysia, 81310, Skudai, Johor Bahru, Johor (Malaysia)

    2014-09-25

    This presentation provides an overview of the recent progress in the enhancement of the spectroscopic characteristics of the glass embedded with nanoparticles (NPs). Some of our research activities with few significantly new results are highlighted and facilely analyzed. The science and technology dealing with the manipulation of the physical properties of rare earth doped inorganic glasses by embedding metallic NPs or nanoclusters produce the so-called 'nanoglass'. Meanwhile, the spectroscopic enhancement relates the intensity of the luminescence measured at certain transition. The enhancement which expectedly due to the 'plasmonics wave' (referring to the coherent coupling of photons to free electron oscillations called plasmon) occurs at the interface between a conductor and a dielectric. Plasmonics being an emerging concept in advanced optical material of nanophotonics has given this material the ability to exploit the optical response at nanoscale and opened up a new avenue in metal-based glass optics. There is a vast array of plasmonic NPs concepts yet to be explored, with applications spanning solar cells, (bio) sensing, communications, lasers, solid-state lighting, waveguides, imaging, optical data transfer, display and even bio-medicine. Localized surface plasmon resonance (LSPR) can enhance the optical response of nanoglass by orders of magnitude as observed. The luminescence enhancement and surface enhanced Raman scattering (SERS) are new paradigm of research. The enhancement of luminescence due to the influence of metallic NPs is the recurring theme of this paper.

  6. Grating Spectroscopes and How to Use Them

    CERN Document Server

    Harrison, Ken M

    2012-01-01

    Transmission grating spectroscopes look like simple filters and are designed to screw into place on the eyepiece tube of a telescope for visual use, or into a camera adapter for digicam or CCD imaging. They are relatively inexpensive and by far the easiest type of astronomical spectroscope to use, and so are the starting point for most beginners. Using the most popular commercially made filter gratings - from Rainbow Optics in the United States to Star Analyser in the United Kingdon - as examples, the book provides all the information needed to set up and use the grating to obtain stellar spectra. It also presents methods of analyzing the results. No heavy mathematics or formulas are involved, although a reasonable level of proficiency in using an astronomic telescope and, if relevant, imaging camera, is assumed. This book contains many practical hints and tips - something that is almost essential to success when starting out. It encourages new users to get quick results, and by following the worked examples,...

  7. Man and computer

    International Nuclear Information System (INIS)

    Fischbach, K.F.

    1981-01-01

    The discussion of cultural and sociological consequences of computer evolution is hindered by human prejudice. For example the sentence 'a computer is at best as intelligent as its programmer' veils actual developments. Theoretical limits of computer intelligence are the limits of intelligence in general. Modern computer systems replace not only human labour, but also human decision making and thereby human responsibility. The historical situation is unique. Human head-work is being automated and man is loosing function. (orig.) [de

  8. Computer Simulation and Data Analysis in Molecular Biology and Biophysics An Introduction Using R

    CERN Document Server

    Bloomfield, Victor

    2009-01-01

    This book provides an introduction, suitable for advanced undergraduates and beginning graduate students, to two important aspects of molecular biology and biophysics: computer simulation and data analysis. It introduces tools to enable readers to learn and use fundamental methods for constructing quantitative models of biological mechanisms, both deterministic and with some elements of randomness, including complex reaction equilibria and kinetics, population models, and regulation of metabolism and development; to understand how concepts of probability can help in explaining important features of DNA sequences; and to apply a useful set of statistical methods to analysis of experimental data from spectroscopic, genomic, and proteomic sources. These quantitative tools are implemented using the free, open source software program R. R provides an excellent environment for general numerical and statistical computing and graphics, with capabilities similar to Matlab®. Since R is increasingly used in bioinformat...

  9. An important step forward in continuous spectroscopic imaging of ionising radiations using ASICs

    CERN Document Server

    Fessler, P; Eberle, H; Raad-Iseli, C D; Hilt, B; Huss, D; Krummenacher, F; Lutz, Jean Robert; Prevot, G; Renouprez, Albert Jean; Sigward, M H; Schwaller, B; Voltolini, C

    1999-01-01

    Characterization results are given for an original ASIC allowing continuous acquisition of ionising radiation images in spectroscopic mode. Ionising radiation imaging in general and spectroscopic imaging in particular must primarily be guided by the attempt to decrease statistical noise, which requires detection systems designed to allow very high counting rates. Any source of dead time must therefore be avoided. Thus, the use of on-line corrections of the inevitable dispersion of characteristics between the large number of electronic channels of the detection system, shall be precluded. Without claiming to achieve ultimate noise levels, the work described is focused on how to prevent good individual acquisition channel noise performance from being totally destroyed by the dispersion between channels without introducing dead times. With this goal, we developed an automatic charge amplifier output voltage offset compensation system which operates regardless of the cause of the offset (detector or electronic). ...

  10. Iterative estimation of the background in noisy spectroscopic data

    Energy Technology Data Exchange (ETDEWEB)

    Zhu, M.H. [Space Exploration Laboratory, Macao University of Science and Technology, Taipa (Macao)], E-mail: peter_zu@163.com; Liu, L.G.; Cheng, Y.S.; Dong, T.K.; You, Z.; Xu, A.A. [Space Exploration Laboratory, Macao University of Science and Technology, Taipa (Macao)

    2009-04-21

    In this paper, we present an iterative filtering method to estimate the background of noisy spectroscopic data. The proposed method avoids the calculation of the average full width at half maximum (FWHM) of the whole spectrum and the peak regions, and it can estimate the background efficiently, especially for spectroscopic data with the Compton continuum.

  11. Preparation of cesium targets for gamma-spectroscopic studies

    Science.gov (United States)

    Bhattacharyya, S.; Basu, S. K.; Chanda, S.; Deb, P.; Eqbal, Md; Kundu, S.; Joseph, D.

    2000-11-01

    A procedure to prepare monoisotopic cesium compound targets for gamma-spectroscopic experiments is described. Using this procedure, uniform targets up to thicknesses of 0.6-1.2 mg/cm 2 were prepared and used for in-beam spectroscopic studies. The purity of the target was tested by energy dispersive X-ray fluorescence (EDXRF) measurements.

  12. Fundamental spectroscopic studies of carbenes and hydrocarbon radicals

    Energy Technology Data Exchange (ETDEWEB)

    Gottlieb, C.A.; Thaddeus, P. [Harvard Univ., Cambridge, MA (United States)

    1993-12-01

    Highly reactive carbenes and carbon-chain radicals are studied at millimeter wavelengths by observing their rotational spectra. The purpose is to provide definitive spectroscopic identification, accurate spectroscopic constants in the lowest vibrational states, and reliable structures of the key intermediates in reactions leading to aromatic hydrocarbons and soot particles in combustion.

  13. Deformed shell model studies of spectroscopic properties of Zn and ...

    Indian Academy of Sciences (India)

    2014-04-05

    Apr 5, 2014 ... the generating coordinate method framework (GCM+PNAMP), (v) projected Hartree– ... shall first study its spectroscopic properties using deformed shell model (DSM) to test the effectiveness of the model for ... Section. 3 gives DSM results for 64Zn for spectroscopic properties and then the results for both 2ν.

  14. Spectroscopic factors for two-proton radioactive nuclei

    Indian Academy of Sciences (India)

    This method has been used in ref. [1] for the calculation of spectroscopic factors of one-proton emitting systems but so far has not been applied to the two-proton case. In this paper, we present calculations of spectroscopic factor for two-proton unstable nuclei in the framework of the inde- pendent quasiparticle BCS model.

  15. Velocity Curve Studies of Spectroscopic Binary Stars V380 Cygni ...

    Indian Academy of Sciences (India)

    Abstract. Using measured radial velocity data of five double lined spectroscopic binary systems V380 Cygni, V401 Cyg, V523 Cas, V373 Cas and V2388 Oph, we find corresponding orbital and spectroscopic elements via the method introduced by Karami & Mohebi (2007) and Karami &. Teimoorinia (2007). Our numerical ...

  16. Spectroscopic study of small absorptions in optical coatings

    Science.gov (United States)

    Hansen, W. N.

    1982-07-01

    This report concerns research performed by the Utah University surface physics group for the Air Force Weapons Laboratory (AFWL), Kirtland Air Force Base, New Mexico. It is a supplement to AFWL-TR-79-197. It reports the continued study of thorium fluoride (ThF4) as an optical coating, showing that the moisture found in the ThF4 films probably originated from the preparation itself, and that ThF4 may not degrade by moisture absorption from the atmosphere as rapidly as previously thought. Further advances are reported in the characterization procedures themselves, including computer methods for data handling. New procedures were instituted for determining the optical constants of liquids. To test the procedures, the optical constants of liquid water were determined and compared with values found in literature. The procedures used are reported. A sample of Si3N4 film on germanium was analyzed spectroscopically. The dominant feature was a large infrared band revealing the presence of large amounts of silicon hydride. Finally, new procedures are reported for determining impurity concentrations in optical thin films which takes into account the local electromagnetic field strength seen by an impurity in a known optical material as matrix.

  17. The limit of detection for explosives in spectroscopic differential reflectometry

    Science.gov (United States)

    Dubroca, Thierry; Vishwanathan, Karthik; Hummel, Rolf E.

    2011-05-01

    In the wake of recent terrorist attacks, such as the 2008 Mumbai hotel explosion or the December 25th 2009 "underwear bomber", our group has developed a technique (US patent #7368292) to apply differential reflection spectroscopy to detect traces of explosives. Briefly, light (200-500 nm) is shone on a surface such as a piece of luggage at an airport. Upon reflection, the light is collected with a spectrometer combined with a CCD camera. A computer processes the data and produces in turn a differential reflection spectrum involving two adjacent areas of the surface. This differential technique is highly sensitive and provides spectroscopic data of explosives. As an example, 2,4,6, trinitrotoluene (TNT) displays strong and distinct features in differential reflectograms near 420 nm. Similar, but distinctly different features are observed for other explosives. One of the most important criteria for explosive detection techniques is the limit of detection. This limit is defined as the amount of explosive material necessary to produce a signal to noise ratio of three. We present here, a method to evaluate the limit of detection of our technique. Finally, we present our sample preparation method and experimental set-up specifically developed to measure the limit of detection for our technology. This results in a limit ranging from 100 nano-grams to 50 micro-grams depending on the method and the set-up parameters used, such as the detector-sample distance.

  18. Generalized connectivity of graphs

    CERN Document Server

    Li, Xueliang

    2016-01-01

    Noteworthy results, proof techniques, open problems and conjectures in generalized (edge-) connectivity are discussed in this book. Both theoretical and practical analyses for generalized (edge-) connectivity of graphs are provided. Topics covered in this book include: generalized (edge-) connectivity of graph classes, algorithms, computational complexity, sharp bounds, Nordhaus-Gaddum-type results, maximum generalized local connectivity, extremal problems, random graphs, multigraphs, relations with the Steiner tree packing problem and generalizations of connectivity. This book enables graduate students to understand and master a segment of graph theory and combinatorial optimization. Researchers in graph theory, combinatorics, combinatorial optimization, probability, computer science, discrete algorithms, complexity analysis, network design, and the information transferring models will find this book useful in their studies.

  19. Spectroscopic Needs for Imaging Dark Energy Experiments

    International Nuclear Information System (INIS)

    Newman, Jeffrey A.; Abate, Alexandra; Abdalla, Filipe B.; Allam, Sahar; Allen, Steven W.; Ansari, Reza; Bailey, Stephen; Barkhouse, Wayne A.; Beers, Timothy C.; Blanton, Michael R.; Brodwin, Mark; Brownstein, Joel R.; Brunner, Robert J.; Carrasco-Kind, Matias; Cervantes-Cota, Jorge; Chisari, Nora Elisa; Colless, Matthew; Coupon, Jean; Cunha, Carlos E.; Frye, Brenda L.; Gawiser, Eric J.; Gehrels, Neil; Grady, Kevin; Hagen, Alex; Hall, Patrick B.; Hearin, Andrew P.; Hildebrandt, Hendrik; Hirata, Christopher M.; Ho, Shirley; Huterer, Dragan; Ivezic, Zeljko; Kneib, Jean-Paul; Kruk, Jeffrey W.; Lahav, Ofer; Mandelbaum, Rachel; Matthews, Daniel J.; Miquel, Ramon; Moniez, Marc; Moos, H. W.; Moustakas, John; Papovich, Casey; Peacock, John A.; Rhodes, Jason; Ricol, Jean-Stepane; Sadeh, Iftach; Schmidt, Samuel J.; Stern, Daniel K.; Tyson, J. Anthony; Von der Linden, Anja; Wechsler, Risa H.; Wood-Vasey, W. M.; Zentner, A.

    2015-01-01

    Ongoing and near-future imaging-based dark energy experiments are critically dependent upon photometric redshifts (a.k.a. photo-z's): i.e., estimates of the redshifts of objects based only on flux information obtained through broad filters. Higher-quality, lower-scatter photo-z's will result in smaller random errors on cosmological parameters; while systematic errors in photometric redshift estimates, if not constrained, may dominate all other uncertainties from these experiments. The desired optimization and calibration is dependent upon spectroscopic measurements for secure redshift information; this is the key application of galaxy spectroscopy for imaging-based dark energy experiments. Hence, to achieve their full potential, imaging-based experiments will require large sets of objects with spectroscopically-determined redshifts, for two purposes: Training: Objects with known redshift are needed to map out the relationship between object color and z (or, equivalently, to determine empirically-calibrated templates describing the rest-frame spectra of the full range of galaxies, which may be used to predict the color-z relation). The ultimate goal of training is to minimize each moment of the distribution of differences between photometric redshift estimates and the true redshifts of objects, making the relationship between them as tight as possible. The larger and more complete our ''training set'' of spectroscopic redshifts is, the smaller the RMS photo-z errors should be, increasing the constraining power of imaging experiments; Requirements: Spectroscopic redshift measurements for ∼30,000 objects over >∼15 widely-separated regions, each at least ∼20 arcmin in diameter, and reaching the faintest objects used in a given experiment, will likely be necessary if photometric redshifts are to be trained and calibrated with conventional techniques. Larger, more complete samples (i.e., with longer exposure times) can improve photo

  20. Quantum computing

    International Nuclear Information System (INIS)

    Steane, Andrew

    1998-01-01

    The subject of quantum computing brings together ideas from classical information theory, computer science, and quantum physics. This review aims to summarize not just quantum computing, but the whole subject of quantum information theory. Information can be identified as the most general thing which must propagate from a cause to an effect. It therefore has a fundamentally important role in the science of physics. However, the mathematical treatment of information, especially information processing, is quite recent, dating from the mid-20th century. This has meant that the full significance of information as a basic concept in physics is only now being discovered. This is especially true in quantum mechanics. The theory of quantum information and computing puts this significance on a firm footing, and has led to some profound and exciting new insights into the natural world. Among these are the use of quantum states to permit the secure transmission of classical information (quantum cryptography), the use of quantum entanglement to permit reliable transmission of quantum states (teleportation), the possibility of preserving quantum coherence in the presence of irreversible noise processes (quantum error correction), and the use of controlled quantum evolution for efficient computation (quantum computation). The common theme of all these insights is the use of quantum entanglement as a computational resource. It turns out that information theory and quantum mechanics fit together very well. In order to explain their relationship, this review begins with an introduction to classical information theory and computer science, including Shannon's theorem, error correcting codes, Turing machines and computational complexity. The principles of quantum mechanics are then outlined, and the Einstein, Podolsky and Rosen (EPR) experiment described. The EPR-Bell correlations, and quantum entanglement in general, form the essential new ingredient which distinguishes quantum from