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Sample records for inrem ii computer

  1. PREREM: an interactive data preprocessing code for INREM II. Part I: user's manual. Part II: code structure

    SciTech Connect

    Ryan, M.T.; Fields, D.E.

    1981-05-01

    PREREM is an interactive computer code developed as a data preprocessor for the INREM-II (Killough, Dunning, and Pleasant, 1978a) internal dose program. PREREM is intended to provide easy access to current and self-consistent nuclear decay and radionuclide-specific metabolic data sets. Provision is made for revision of metabolic data, and the code is intended for both production and research applications. Documentation for the code is in two parts. Part I is a user's manual which emphasizes interpretation of program prompts and choice of user input. Part II stresses internal structure and flow of program control and is intended to assist the researcher who wishes to revise or modify the code or add to its capabilities. PREREM is written for execution on a Digital Equipment Corporation PDP-10 System and much of the code will require revision before it can be run on other machines. The source program length is 950 lines (116 blocks) and computer core required for execution is 212 K bytes. The user must also have sufficient file space for metabolic and S-factor data sets. Further, 64 100 K byte blocks of computer storage space are required for the nuclear decay data file. Computer storage space must also be available for any output files produced during the PREREM execution. 9 refs., 8 tabs.

  2. Distributed Computing at Belle II

    NASA Astrophysics Data System (ADS)

    Bansal, Vikas; Belle Collaboration, II

    2016-03-01

    The Belle II experiment at the SuperKEKB collider in Tsukuba, Japan, will start physics data taking in 2018 and will accumulate 50 ab-1 of e+e- collision data, about 50 times larger than the data set of the earlier Belle experiment. The computing requirements of Belle II are comparable to those of a RUN I high-pT LHC experiment. Computing will make full use of high speed networking and of the Computing Grids in North America, Asia and Europe. Results of an initial MC simulation campaign with 5 ab-1 equivalent luminosity will be described.

  3. Computer Applications I & II. Revised.

    ERIC Educational Resources Information Center

    North Carolina State Dept. of Public Instruction, Raleigh. Div. of Vocational Education.

    This sequence of courses is designed to teach students how to use computers as a business and personal tool through the use of application software. Various jobs in computer-related fields are examined and employability skills, proper work habits, and leadership skills are taught. The major part of the guide consists of 18 units of instruction:…

  4. 10 CFR Appendix II to Part 504 - Fuel Price Computation

    Code of Federal Regulations, 2011 CFR

    2011-01-01

    ... 10 Energy 4 2011-01-01 2011-01-01 false Fuel Price Computation II Appendix II to Part 504 Energy DEPARTMENT OF ENERGY (CONTINUED) ALTERNATE FUELS EXISTING POWERPLANTS Pt. 504, App. II Appendix II to Part 504—Fuel Price Computation (a) Introduction. This appendix provides the equations and...

  5. 10 CFR Appendix II to Part 504 - Fuel Price Computation

    Code of Federal Regulations, 2010 CFR

    2010-01-01

    ... 10 Energy 4 2010-01-01 2010-01-01 false Fuel Price Computation II Appendix II to Part 504 Energy DEPARTMENT OF ENERGY (CONTINUED) ALTERNATE FUELS EXISTING POWERPLANTS Pt. 504, App. II Appendix II to Part 504—Fuel Price Computation (a) Introduction. This appendix provides the equations and...

  6. 10 CFR Appendix II to Part 504 - Fuel Price Computation

    Code of Federal Regulations, 2012 CFR

    2012-01-01

    ... 10 Energy 4 2012-01-01 2012-01-01 false Fuel Price Computation II Appendix II to Part 504 Energy DEPARTMENT OF ENERGY (CONTINUED) ALTERNATE FUELS EXISTING POWERPLANTS Pt. 504, App. II Appendix II to Part 504—Fuel Price Computation (a) Introduction. This appendix provides the equations and...

  7. Embedded computer systems for control applications in EBR-II

    SciTech Connect

    Carlson, R.B.; Start, S.E.

    1993-03-01

    The purpose of this paper is to describe the embedded computer systems approach taken at Experimental Breeder Reactor II (EBR-II) for non-safety related systems. The hardware and software structures for typical embedded systems are presented The embedded systems development process is described. Three examples are given which illustrate typical embedded computer applications in EBR-II.

  8. Embedded computer systems for control applications in EBR-II

    SciTech Connect

    Carlson, R.B.; Start, S.E.

    1993-01-01

    The purpose of this paper is to describe the embedded computer systems approach taken at Experimental Breeder Reactor II (EBR-II) for non-safety related systems. The hardware and software structures for typical embedded systems are presented The embedded systems development process is described. Three examples are given which illustrate typical embedded computer applications in EBR-II.

  9. 10 CFR Appendix II to Part 504 - Fuel Price Computation

    Code of Federal Regulations, 2014 CFR

    2014-01-01

    ... 10 Energy 4 2014-01-01 2014-01-01 false Fuel Price Computation II Appendix II to Part 504 Energy DEPARTMENT OF ENERGY (CONTINUED) ALTERNATE FUELS EXISTING POWERPLANTS Pt. 504, App. II Appendix II to Part... example fuel price and inflation indices based on the latest data appearing in the Energy...

  10. 10 CFR Appendix II to Part 504 - Fuel Price Computation

    Code of Federal Regulations, 2013 CFR

    2013-01-01

    ... 10 Energy 4 2013-01-01 2013-01-01 false Fuel Price Computation II Appendix II to Part 504 Energy DEPARTMENT OF ENERGY (CONTINUED) ALTERNATE FUELS EXISTING POWERPLANTS Pt. 504, App. II Appendix II to Part... example fuel price and inflation indices based on the latest data appearing in the Energy...

  11. 75 FR 64258 - Cloud Computing Forum & Workshop II

    Federal Register 2010, 2011, 2012, 2013, 2014

    2010-10-19

    ...NIST announces the Cloud Computing Forum & Workshop II to be held on November 4 and 5, 2010. This workshop will provide information on a Cloud Computing Roadmap Strategy as well as provide an updated status on NIST efforts to help develop open standards in interoperability, portability and security in cloud computing. The goals of this workshop are: Public announcement of the Cloud Computing......

  12. COMPUTATION OF GLOBAL PHOTOCHEMISTRY WITH SMVGEAR II (R823186)

    EPA Science Inventory

    A computer model was developed to simulate global gas-phase photochemistry. The model solves chemical equations with SMVGEAR II, a sparse-matrix, vectorized Gear-type code. To obtain SMVGEAR II, the original SMVGEAR code was modified to allow computation of different sets of chem...

  13. SuperPILOT: A Comprehensive Computer-Assisted Instruction Programming Language for the Apple II Computer.

    ERIC Educational Resources Information Center

    Falleur, David M.

    This presentation describes SuperPILOT, an extended version of Apple PILOT, a programming language for developing computer-assisted instruction (CAI) with the Apple II computer that includes the features of its early PILOT (Programmed Inquiry, Learning or Teaching) ancestors together with new features that make use of the Apple computer's advanced…

  14. Computing Models of CDF and D0 in Run II

    SciTech Connect

    Lammel, S.

    1997-05-01

    The next collider run of the Fermilab Tevatron, Run II, is scheduled for autumn of 1999. Both experiments, the Collider Detector at Fermilab (CDF) and the D0 experiment are being modified to cope with the higher luminosity and shorter bunch spacing of the Tevatron. New detector components, higher event complexity, and an increased data volume require changes from the data acquisition systems up to the analysis systems. In this paper we present a summary of the computing models of the two experiments for Run II.

  15. Job monitoring on DIRAC for Belle II distributed computing

    NASA Astrophysics Data System (ADS)

    Kato, Yuji; Hayasaka, Kiyoshi; Hara, Takanori; Miyake, Hideki; Ueda, Ikuo

    2015-12-01

    We developed a monitoring system for Belle II distributed computing, which consists of active and passive methods. In this paper we describe the passive monitoring system, where information stored in the DIRAC database is processed and visualized. We divide the DIRAC workload management flow into steps and store characteristic variables which indicate issues. These variables are chosen carefully based on our experiences, then visualized. As a result, we are able to effectively detect issues. Finally, we discuss the future development for automating log analysis, notification of issues, and disabling problematic sites.

  16. SAMGrid experiences with the Condor technology in Run II computing

    SciTech Connect

    Baranovski, A.; Loebel-Carpenter, L.; Garzoglio, G.; Herber, R.; Illingworth, R.; Kennedy, R.; Kreymer, A.; Kumar, A.; Lueking, L.; Lyon, A.; Merritt, W.; Terekhov, I.; Trumbo, J.; Veseli, S.; White, S.; St. Denis, R.; Jain, S.; Nishandar, A.; /Texas U., Arlington

    2004-12-01

    SAMGrid is a globally distributed system for data handling and job management, developed at Fermilab for the D0 and CDF experiments in Run II. The Condor system is being developed at the University of Wisconsin for management of distributed resources, computational and otherwise. We briefly review the SAMGrid architecture and its interaction with Condor, which was presented earlier. We then present our experiences using the system in production, which have two distinct aspects. At the global level, we deployed Condor-G, the Grid-extended Condor, for the resource brokering and global scheduling of our jobs. At the heart of the system is Condor's Matchmaking Service. As a more recent work at the computing element level, we have been benefiting from the large computing cluster at the University of Wisconsin campus. The architecture of the computing facility and the philosophy of Condor's resource management have prompted us to improve the application infrastructure for D0 and CDF, in aspects such as parting with the shared file system or reliance on resources being dedicated. As a result, we have increased productivity and made our applications more portable and Grid-ready. Our fruitful collaboration with the Condor team has been made possible by the Particle Physics Data Grid.

  17. Computer Design in an Introductory Course--Part II.

    ERIC Educational Resources Information Center

    Spoerri, Peter

    1990-01-01

    Describes the use of a logic circuit simulator to design a computer in an introductory computer course. Discusses the design of a sequence generator, control circuits, and testing of a computer's instruction set. (YP)

  18. Social Studies: Application Units. Course II, Teachers. Computer-Oriented Curriculum. REACT (Relevant Educational Applications of Computer Technology).

    ERIC Educational Resources Information Center

    Tecnica Education Corp., San Carlos, CA.

    This book is one of a series in Course II of the Relevant Educational Applications of Computer Technology (REACT) Project. It is designed to point out to teachers two of the major applications of computers in the social sciences: simulation and data analysis. The first section contains a variety of simulation units organized under the following…

  19. PARIS II: Computer Aided Solvent Design for Pollution Prevention

    EPA Science Inventory

    This product is a summary of U.S. EPA researchers' work developing the solvent substitution software tool PARIS II (Program for Assisting the Replacement of Industrial Solvents, version 2.0). PARIS II finds less toxic solvents or solvent mixtures to replace more toxic solvents co...

  20. Mental Health Computing in the 1980s: II. Clinical Applications.

    ERIC Educational Resources Information Center

    Hedlund, James L.; And Others

    1985-01-01

    Presents the second of a two-part state-of-the-art review concerning current trends in mental health computing, with special clinical applications in automated psychological testing, computer interviews, computerized diagnosis, clinical consultation, computer-aided instruction, computerized treatment intervention, and user acceptance. (Author/ABB)

  1. Today's Personal Computers: Products for Every Need--Part II.

    ERIC Educational Resources Information Center

    Personal Computing, 1981

    1981-01-01

    Looks at microcomputers manufactured by Altos Computer Systems, Cromemco, Exidy, Intelligent Systems, Intertec Data Systems, Mattel, Nippon Electronics, Northstar, Personal Micro Computers, and Sinclair. (Part I of this article, examining other computers, appeared in the May 1981 issue.) Journal availability: Hayden Publishing Company, 50 Essex…

  2. Computational molecular characterization of the flavonoid Morin and its Pt(II), Pd(II) and Zn(II) complexes.

    PubMed

    Payán-Gómez, Sergio A; Flores-Holguín, Norma; Pérez-Hernández, Antonino; Piñón-Miramontes, Manuel; Glossman-Mitnik, Daniel

    2011-05-01

    In this work, we make use of a model chemistry within density functional theory (DFT) recently presented, which is called M05-2X, to calculate the molecular structure of the flavonoid Morin and its Pt(II), Pd(II) and Zn(II) complexes, as well to predict their IR and UV-Vis spectra, the dipole moment and polarizability, the free energy of solvation in different solvents as an indication of solubility, the HOMO and LUMO orbitals, and the chemical reactivity parameters that arise from Conceptual DFT. The calculated values are compared with the available experimental data for these molecules. PMID:20628776

  3. Wusor II: A Computer Aided Instruction Program with Student Modelling Capabilities. AI Memo 417.

    ERIC Educational Resources Information Center

    Carr, Brian

    Wusor II is the second intelligent computer aided instruction (ICAI) program that has been developed to monitor the progress of, and offer suggestions to, students playing Wumpus, a computer game designed to teach logical thinking and problem solving. From the earlier efforts with Wusor I, it was possible to produce a rule-based expert which…

  4. User's manual for WDCSIM II wet/dry cooling computer program. Final report, October 1980

    SciTech Connect

    Guyer, E.C.; Brownell, D.L.

    1980-08-01

    A user's guide to the WDCSIM II computer program has been compiled. Instructions are provided for the application of the computer program to the modeling of the thermal performance and economics of combined wet- and dry-cooling systems for large steam-electric plants. A FORTRAN listing of the program is presented along with a sample output.

  5. Computer Programs for Chemistry Experiments I and II.

    ERIC Educational Resources Information Center

    Reynard, Dale C.

    This unit of instruction includes nine laboratory experiments. All of the experiments are from the D.C. Health Revision of the Chemical Education Materials Study (CHEMS) with one exception. Program six is the lab from the original version of the CHEMS program. Each program consists of three parts (1) the lab and computer hints, (2) the description…

  6. Computer Business Applications II. Course Two. Information Systems Curriculum.

    ERIC Educational Resources Information Center

    O'Neil, Sharon Lund; Everett, Donna R.

    This course is the second of seven in the Information Systems curriculum. The purpose of the course is to build on the skills acquired in the prerequisite course, Computer Business Applications I, through the manipulation of word processing, spreadsheet, database management, and graphics software. An overview of the course sets forth the condition…

  7. Variance analysis. Part II, The use of computers.

    PubMed

    Finkler, S A

    1991-09-01

    This is the second in a two-part series on variance analysis. In the first article (JONA, July/August 1991), the author discussed flexible budgeting, including the calculation of price, quantity, volume, and acuity variances. In this second article, the author focuses on the use of computers by nurse managers to aid in the process of calculating, understanding, and justifying variances. PMID:1919788

  8. Accelerating Scientific Discovery Through Computation and Visualization II

    PubMed Central

    Sims, James S.; George, William L.; Satterfield, Steven G.; Hung, Howard K.; Hagedorn, John G.; Ketcham, Peter M.; Griffin, Terence J.; Hagstrom, Stanley A.; Franiatte, Julien C.; Bryant, Garnett W.; Jaskólski, W.; Martys, Nicos S.; Bouldin, Charles E.; Simmons, Vernon; Nicolas, Oliver P.; Warren, James A.; am Ende, Barbara A.; Koontz, John E.; Filla, B. James; Pourprix, Vital G.; Copley, Stefanie R.; Bohn, Robert B.; Peskin, Adele P.; Parker, Yolanda M.; Devaney, Judith E.

    2002-01-01

    This is the second in a series of articles describing a wide variety of projects at NIST that synergistically combine physical science and information science. It describes, through examples, how the Scientific Applications and Visualization Group (SAVG) at NIST has utilized high performance parallel computing, visualization, and machine learning to accelerate research. The examples include scientific collaborations in the following areas: (1) High Precision Energies for few electron atomic systems, (2) Flows of suspensions, (3) X-ray absorption, (4) Molecular dynamics of fluids, (5) Nanostructures, (6) Dendritic growth in alloys, (7) Screen saver science, (8) genetic programming. PMID:27446728

  9. Photoisomerization among ring-open merocyanines. II. A computational study

    NASA Astrophysics Data System (ADS)

    Walter, Christof; Ruetzel, Stefan; Diekmann, Meike; Nuernberger, Patrick; Brixner, Tobias; Engels, Bernd

    2014-06-01

    The photochemical isomerization of the trans-trans-cis to the trans-trans-trans isomer of the merocyanine form of 6-nitro BIPS, which has been studied with femtosecond transient absorption spectroscopy [S. Ruetzel, M. Diekmann, P. Nuernberger, C. Walter, B. Engels, and T. Brixner, J. Chem. Phys. 140, 224310 (2014)], is investigated using time-dependent density functional theory in conjunction with polarizable continuum models. Benchmark calculations against SCS-ADC(2) evaluate the applicability of the CAM-B3LYP functional. Apart from a relaxed scan in the ground state with additional computation of the corresponding excitation energies, which produces the excited-state surface vertical to the ground-state isomerization coordinate, a relaxed scan in the S1 gives insight into the geometric changes orthogonal to the reaction coordinate and the fluorescence conditions. The shape of the potential energy surface (PES) along the reaction coordinate is found to be highly sensitive to solvation effects, with the method of solvation (linear response vs. state-specific) being critical. The shape of the PES as well as the computed harmonic frequencies in the S1 minima are in line with the experimental results and offer a straightforward interpretation.

  10. Improvements of the KIVA-II computer program for numerical combustion

    NASA Astrophysics Data System (ADS)

    O'Rourke, P. J.; Amsden, A. A.; Butler, T. D.; McKinley, T. L.

    This paper describes and illustrates the principal differences between the newly-released KIVA-II and the KIVA computer programs. Both programs are for the numerical calculation of two- and three-dimensional fluid flows with chemical reactions and sprays. Because of improvements to KIVA-II, it is faster, more accurate, and applicable to a wider variety of problems involving combustion and two-phase flow.

  11. Comprehensive computer model for magnetron sputtering. II. Charged particle transport

    SciTech Connect

    Jimenez, Francisco J. Dew, Steven K.; Field, David J.

    2014-11-01

    Discharges for magnetron sputter thin film deposition systems involve complex plasmas that are sensitively dependent on magnetic field configuration and strength, working gas species and pressure, chamber geometry, and discharge power. The authors present a numerical formulation for the general solution of these plasmas as a component of a comprehensive simulation capability for planar magnetron sputtering. This is an extensible, fully three-dimensional model supporting realistic magnetic fields and is self-consistently solvable on a desktop computer. The plasma model features a hybrid approach involving a Monte Carlo treatment of energetic electrons and ions, along with a coupled fluid model for thermalized particles. Validation against a well-known one-dimensional system is presented. Various strategies for improving numerical stability are investigated as is the sensitivity of the solution to various model and process parameters. In particular, the effect of magnetic field, argon gas pressure, and discharge power are studied.

  12. Computing Hopf bifurcations II: Three examples from neurophysiology

    SciTech Connect

    Guckenheimer, J.; Myers, M.

    1996-11-01

    In [Guckenheimer, Myers, and Sturmfels, SIAM J. Numer. Anal., 34 (1997)] the authors present algorithms for detecting Hopf bifurcations in two-parameter families of vector fields based on classical algebraic construction in addition to their utility as augmented systems for use with standard Newton-type continuation methods, they are shown to be particularly well adapted for solution by computer algebra techniques for vector fields of small or moderate dimension. The present study examines the performance of these methods on test problems selected from current research interest in neurophysiology. Implementation issues are examined and the numerical properties of the proposed methods are compared with several alternative algorithms for Hopf path following that appear in the literature.

  13. GSTARS computer models and their applications, Part II: Applications

    USGS Publications Warehouse

    Simoes, F.J.M.; Yang, C.T.

    2008-01-01

    In part 1 of this two-paper series, a brief summary of the basic concepts and theories used in developing the Generalized Stream Tube model for Alluvial River Simulation (GSTARS) computer models was presented. Part 2 provides examples that illustrate some of the capabilities of the GSTARS models and how they can be applied to solve a wide range of river and reservoir sedimentation problems. Laboratory and field case studies are used and the examples show representative applications of the earlier and of the more recent versions of GSTARS. Some of the more recent capabilities implemented in GSTARS3, one of the latest versions of the series, are also discussed here with more detail. ?? 2008 International Research and Training Centre on Erosion and Sedimentation and the World Association for Sedimentation and Erosion Research.

  14. COYOTE II - a finite element computer program for nonlinear heat conduction problems. Part I - theoretical background

    SciTech Connect

    Gartling, D.K.; Hogan, R.E.

    1994-10-01

    The theoretical and numerical background for the finite element computer program, COYOTE II, is presented in detail. COYOTE II is designed for the multi-dimensional analysis of nonlinear heat conduction problems and other types of diffusion problems. A general description of the boundary value problems treated by the program is presented. The finite element formulation and the associated numerical methods used in COYOTE II are also outlined. Instructions for use of the code are documented in SAND94-1179; examples of problems analyzed with the code are provided in SAND94-1180.

  15. STS-39 Discovery, Orbiter Vehicle (OV) 103, SPAS II IBSS computer animation

    NASA Technical Reports Server (NTRS)

    1991-01-01

    STS-39 Discovery, Orbiter Vehicle (OV) 103, Shuttle Pallet Satellite (SPAS) II Infrared Background Signature Survey (IBSS) and Chemical Release Observation (CRO) experiment illustrated with computer graphics. Views include SPAS II (in foreground) deployed by OV-103 (27771), orbital maneuvering system (OMS) primary reaction control system (PRCS) plume firings after SPAS II deployment (27772), Chemical Release Observation (CRO) experiment in orbit (27773), and CRO deployed from OV-103 payload bay (27774). View (27772) used in the STS-39 Press Information (PUB 3546-V Rev 4-91) p27, April 1991 and for T-30 flight directors' briefing.

  16. Phase II Final Report Computer Optimization of Electron Guns

    SciTech Connect

    R. Lawrence Ives; Thuc Bui; Hien Tran; Michael Read; Adam Attarian; William Tallis

    2011-04-15

    This program implemented advanced computer optimization into an adaptive mesh, finite element, 3D, charged particle code. The routines can optimize electron gun performance to achieve a specified current, beam size, and perveance. It can also minimize beam ripple and electric field gradients. The magnetics optimization capability allows design of coil geometries and magnetic material configurations to achieve a specified axial magnetic field profile. The optimization control program, built into the charged particle code Beam Optics Analyzer (BOA) utilizes a 3D solid modeling package to modify geometry using design tables. Parameters within the graphical user interface (currents, voltages, etc.) can be directly modified within BOA. The program implemented advanced post processing capability for the optimization routines as well as the user. A Graphical User Interface allows the user to set up goal functions, select variables, establish ranges of variation, and define performance criteria. The optimization capability allowed development of a doubly convergent multiple beam gun that could not be designed using previous techniques.

  17. Design layout for gas monitoring system II (GMS-2) computer system

    SciTech Connect

    Vo, V.; Philipp, B.L.; Manke, M.P.

    1995-08-02

    This document provides a general overview of the computer systems software that perform the data acquisition and control for the 241-SY-101 Gas Monitoring System II (GMS-2). It outlines the system layout, and contains descriptions of components and the functions they perform. The GMS-2 system was designed and implemented by Los Alamos National Laboratory and supplied to Westinghouse Hanford Company

  18. Alkyl sulfonic acide hydrazides: Synthesis, characterization, computational studies and anticancer, antibacterial, anticarbonic anhydrase II (hCA II) activities

    NASA Astrophysics Data System (ADS)

    O. Ozdemir, Ummuhan; İlbiz, Firdevs; Balaban Gunduzalp, Ayla; Ozbek, Neslihan; Karagoz Genç, Zuhal; Hamurcu, Fatma; Tekin, Suat

    2015-11-01

    Methane sulfonic acide hydrazide, CH3SO2NHNH2 (1), ethane sulfonic acide hydrazide, CH3CH2SO2NHNH2 (2), propane sulfonic acide hydrazide, CH3CH2CH2SO2NHNH2 (3) and butane sulfonic acide hydrazide, CH3CH2CH2CH2SO2NHNH2 (4) have been synthesized as homologous series and characterized by using elemental analysis, spectrophotometric methods (1H-13C NMR, FT-IR, LC-MS). In order to gain insight into the structure of the compounds, we have performed computational studies by using 6-311G(d, p) functional in which B3LYP functional were implemented. The geometry of the sulfonic acide hydrazides were optimized at the DFT method with Gaussian 09 program package. A conformational analysis of compounds were performed by using NMR theoretical calculations with DFT/B3LYP/6-311++G(2d, 2p) level of theory by applying the (GIAO) approach. The anticancer activities of these compounds on MCF-7 human breast cancer cell line investigated by comparing IC50 values. The antibacterial activities of synthesized compounds were studied against Gram positive bacteria; Staphylococcus aureus ATCC 6538, Bacillus subtilis ATCC 6633, Bacillus cereus NRRL-B-3711, Enterococcus faecalis ATCC 29212 and Gram negative bacteria; Escherichia coli ATCC 11230, Pseudomonas aeruginosa ATCC 15442, Klebsiella pneumonia ATCC 70063 by using the disc diffusion method. The inhibition activities of these compounds on carbonic anhydrase II enzyme (hCA II) have been investigated by comparing IC50 and Ki values. The biological activity screening shows that butane sulfonic acide hydrazide (4) has more activity than the others against tested breast cancer cell lines MCF-7, Gram negative/Gram positive bacteria and carbonic anhydrase II (hCA II) isoenzyme.

  19. The KIVA-II computer program for transient multidimensional chemically reactive flows with sprays

    SciTech Connect

    Amsden, A.A.; Butler, T.D.; O'Rourke, P.J.

    1987-01-01

    Since its public release in 1985, the KIVA computer program has been utilized for the time dependent analysis of chemically reacting flows with sprays in two and three space dimensions. This paper describes some of the improvements to the original version that have been made since that time. The new code called KIVA-II is planned for public release in early 1988. KIVA-II improves the earlier version in the accuracy and efficiency of the computational procedure, the accuracy of the physics submodels, and in versatility and ease of use. Numerical improvements include the use of the ICE solution procedure in place of the acoustic subcycling method and the implementation of a quasi-second-order-accurate convection scheme. Major extensions to the physical submodels include the inclusion of an optional k-epsilon turbulence model, and several additions to the spray model. We illustrate some of the new capabilities by means of example solutions. 25 refs., 7 figs.

  20. Janus II: A new generation application-driven computer for spin-system simulations

    NASA Astrophysics Data System (ADS)

    Baity-Jesi, M.; Baños, R. A.; Cruz, A.; Fernandez, L. A.; Gil-Narvion, J. M.; Gordillo-Guerrero, A.; Iñiguez, D.; Maiorano, A.; Mantovani, F.; Marinari, E.; Martin-Mayor, V.; Monforte-Garcia, J.; Muñoz Sudupe, A.; Navarro, D.; Parisi, G.; Perez-Gaviro, S.; Pivanti, M.; Ricci-Tersenghi, F.; Ruiz-Lorenzo, J. J.; Schifano, S. F.; Seoane, B.; Tarancon, A.; Tripiccione, R.; Yllanes, D.

    2014-02-01

    This paper describes the architecture, the development and the implementation of Janus II, a new generation application-driven number cruncher optimized for Monte Carlo simulations of spin systems (mainly spin glasses). This domain of computational physics is a recognized grand challenge of high-performance computing: the resources necessary to study in detail theoretical models that can make contact with experimental data are by far beyond those available using commodity computer systems. On the other hand, several specific features of the associated algorithms suggest that unconventional computer architectures-that can be implemented with available electronics technologies-may lead to order of magnitude increases in performance, reducing to acceptable values on human scales the time needed to carry out simulation campaigns that would take centuries on commercially available machines. Janus II is one such machine, recently developed and commissioned, that builds upon and improves on the successful JANUS machine, which has been used for physics since 2008 and is still in operation today. This paper describes in detail the motivations behind the project, the computational requirements, the architecture and the implementation of this new machine and compares its expected performances with those of currently available commercial systems.

  1. Uncertainty quantification based on pillars of experiment, theory, and computation. Part II: Theory and computation

    NASA Astrophysics Data System (ADS)

    Elishakoff, I.; Sarlin, N.

    2016-06-01

    This paper deals with theoretical and computational aspects of different uncertainty calculi, introduced in Part I, specifically when the data is bounded by any of the following five figures: triangle; rectangle; parallelogram; ellipse or super ellipse. We consider elastic structures subjected to uncertainty, and evaluate the least favorable, maximum response and the most favorable, minimum response. Comparison is conducted between the treated uncertainty calculi with preference given to the one which predicts the least estimate for the favorable response. In considered elastic structures the solution or displacements is available analytically; in cases when analytical solution is absent purely numerical solution ought to be implemented. Such a case is now under development and will be published elsewhere.

  2. Computer Aided Drafting Packages for Secondary Education. Edition 1. Apple II and Macintosh. A MicroSIFT Quarterly Report.

    ERIC Educational Resources Information Center

    Pollard, Jim

    This report reviews software packages for Apple Macintosh and Apple II computers available to secondary schools to teach computer-aided drafting (CAD). Products for the report were gathered through reviews of CAD periodicals, computers in education periodicals, advertisements, and teacher recommendations. The first section lists the primary…

  3. The computed distribution of copper(II) and zinc(II) ions among seventeen amino acids present in human blood plasma

    PubMed Central

    Hallman, P. S.; Perrin, D. D.; Watt, Ann E.

    1971-01-01

    The equilibrium distribution of copper(II) and zinc(II) ions among a mixture of 17 amino acids has been computed from stability-constant and blood-plasma-composition data. At pH7.4, 98% of the copper(II) in the simulated plasma solution is co-ordinated to histidine and cystine, predominantly as the mixed-ligand complexes [Cu·His·Cystine]− and [Cu·H·His·Cystine]. Approximately half of the zinc(II) is co-ordinated to cysteine and histidine, but appreciable complex-formation occurs with most of the other amino acids. Stability constants are given for copper(II) and zinc(II) amino acid complexes, including some mixed-ligand species, at 37°C and I=0.15m. PMID:5119792

  4. Electronic structure of nickel(II) and zinc(II) borohydrides from spectroscopic measurements and computational modeling.

    PubMed

    Desrochers, Patrick J; Sutton, Christopher A; Abrams, Micah L; Ye, Shengfa; Neese, Frank; Telser, Joshua; Ozarowski, Andrew; Krzystek, J

    2012-03-01

    The previously reported Ni(II) complex, Tp*Ni(κ(3)-BH(4)) (Tp* = hydrotris(3,5-dimethylpyrazolyl)borate anion), which has an S = 1 spin ground state, was studied by high-frequency and -field electron paramagnetic resonance (HFEPR) spectroscopy as a solid powder at low temperature, by UV-vis-NIR spectroscopy in the solid state and in solution at room temperature, and by paramagnetic (11)B NMR. HFEPR provided its spin Hamiltonian parameters: D = 1.91(1) cm(-1), E = 0.285(8) cm(-1), g = [2.170(4), 2.161(3), 2.133(3)]. Similar, but not identical parameters were obtained for its borodeuteride analogue. The previously unreported complex, Tp*Zn(κ(2)-BH(4)), was prepared, and IR and NMR spectroscopy allowed its comparison with analogous closed shell borohydride complexes. Ligand-field theory was used to model the electronic transitions in the Ni(II) complex successfully, although it was less successful at reproducing the zero-field splitting (zfs) parameters. Advanced computational methods, both density functional theory (DFT) and ab initio wave function based approaches, were applied to these Tp*MBH(4) complexes to better understand the interaction between these metals and borohydride ion. DFT successfully reproduced bonding geometries and vibrational behavior of the complexes, although it was less successful for the spin Hamiltonian parameters of the open shell Ni(II) complex. These were instead best described using ab initio methods. The origin of the zfs in Tp*Ni(κ(3)-BH(4)) is described and shows that the relatively small magnitude of D results from several spin-orbit coupling (SOC) interactions of large magnitude, but with opposite sign. Spin-spin coupling (SSC) is also shown to be significant, a point that is not always appreciated in transition metal complexes. Overall, a picture of bonding and electronic structure in open and closed shell late transition metal borohydrides is provided, which has implications for the use of these complexes in catalysis and

  5. DOC II 32-bit digital optical computer: optoelectronic hardware and software

    NASA Astrophysics Data System (ADS)

    Stone, Richard V.; Zeise, Frederick F.; Guilfoyle, Peter S.

    1991-12-01

    This paper describes current electronic hardware subsystems and software code which support OptiComp's 32-bit general purpose digital optical computer (DOC II). The reader is referred to earlier papers presented in this section for a thorough discussion of theory and application regarding DOC II. The primary optoelectronic subsystems include the drive electronics for the multichannel acousto-optic modulators, the avalanche photodiode amplifier, as well as threshold circuitry, and the memory subsystems. This device utilizes a single optical Boolean vector matrix multiplier and its VME based host controller interface in performing various higher level primitives. OptiComp Corporation wishes to acknowledge the financial support of the Office of Naval Research, the National Aeronautics and Space Administration, the Rome Air Development Center, and the Strategic Defense Initiative Office for the funding of this program under contracts N00014-87-C-0077, N00014-89-C-0266 and N00014-89-C- 0225.

  6. Computational Estimate of the Photophysical Capabilities of Four Series of Organometallic Iron(II) Complexes.

    PubMed

    Dixon, Isabelle M; Boissard, Gauthier; Whyte, Hannah; Alary, Fabienne; Heully, Jean-Louis

    2016-06-01

    In this study, we examine a large range of organometallic iron(II) complexes with the aim of computationally identifying the most promising ones in terms of photophysical properties. These complexes combine polypyridine, bis(phosphine), and carbon-bound ligands. Density functional theory has allowed us to establish a comparative Jablonski diagram displaying the lowest singlet, triplet, and quintet states. All of the proposed FeN5C or FeN3P2C complexes unfavorably possess a lowest triplet state of metal-centered (MC) nature. Among the FeN4C2 and FeN2P2C2 series, the carbene complexes display the least favorable excited-state distribution, also having a low-lying (3)MC state. Validating our design strategy, we are now able to propose seven iron(II) complexes displaying a lowest excited state of triplet metal-to-ligand charge-transfer nature. PMID:27228301

  7. HYDRA-II: A hydrothermal analysis computer code: Volume 3, Verification/validation assessments

    SciTech Connect

    McCann, R.A.; Lowery, P.S.

    1987-10-01

    HYDRA-II is a hydrothermal computer code capable of three-dimensional analysis of coupled conduction, convection, and thermal radiation problems. This code is especially appropriate for simulating the steady-state performance of spent fuel storage systems. The code has been evaluated for this application for the US Department of Energy's Commercial Spent Fuel Management Program. HYDRA-II provides a finite difference solution in cartesian coordinates to the equations governing the conservation of mass, momentum, and energy. A cylindrical coordinate system may also be used to enclose the cartesian coordinate system. This exterior coordinate system is useful for modeling cylindrical cask bodies. The difference equations for conservation of momentum are enhanced by the incorporation of directional porosities and permeabilities that aid in modeling solid structures whose dimensions may be smaller than the computational mesh. The equation for conservation of energy permits modeling of orthotropic physical properties and film resistances. Several automated procedures are available to model radiation transfer within enclosures and from fuel rod to fuel rod. The documentation of HYDRA-II is presented in three separate volumes. Volume I - Equations and Numerics describes the basic differential equations, illustrates how the difference equations are formulated, and gives the solution procedures employed. Volume II - User's Manual contains code flow charts, discusses the code structure, provides detailed instructions for preparing an input file, and illustrates the operation of the code by means of a model problem. This volume, Volume III - Verification/Validation Assessments, provides a comparison between the analytical solution and the numerical simulation for problems with a known solution. This volume also documents comparisons between the results of simulations of single- and multiassembly storage systems and actual experimental data. 11 refs., 55 figs., 13 tabs.

  8. Emergency Response Equipment and Related Training: Airborne Radiological Computer System (Model II)

    SciTech Connect

    David P. Colton

    2007-02-28

    The materials included in the Airborne Radiological Computer System, Model-II (ARCS-II) were assembled with several considerations in mind. First, the system was designed to measure and record the airborne gamma radiation levels and the corresponding latitude and longitude coordinates, and to provide a first overview look of the extent and severity of an accident's impact. Second, the portable system had to be light enough and durable enough that it could be mounted in an aircraft, ground vehicle, or watercraft. Third, the system must control the collection and storage of the data, as well as provide a real-time display of the data collection results to the operator. The notebook computer and color graphics printer components of the system would only be used for analyzing and plotting the data. In essence, the provided equipment is composed of an acquisition system and an analysis system. The data can be transferred from the acquisition system to the analysis system at the end of the data collection or at some other agreeable time.

  9. HYDRA-II: A hydrothermal analysis computer code: Volume 2, User's manual

    SciTech Connect

    McCann, R.A.; Lowery, P.S.; Lessor, D.L.

    1987-09-01

    HYDRA-II is a hydrothermal computer code capable of three-dimensional analysis of coupled conduction, convection, and thermal radiation problems. This code is especially appropriate for simulating the steady-state performance of spent fuel storage systems. The code has been evaluated for this application for the US Department of Energy's Commercial Spent Fuel Management Program. HYDRA-II provides a finite-difference solution in cartesian coordinates to the equations governing the conservation of mass, momentum, and energy. A cylindrical coordinate system may also be used to enclose the cartesian coordinate system. This exterior coordinate system is useful for modeling cylindrical cask bodies. The difference equations for conservation of momentum incorporate directional porosities and permeabilities that are available to model solid structures whose dimensions may be smaller than the computational mesh. The equation for conservation of energy permits modeling of orthotropic physical properties and film resistances. Several automated methods are available to model radiation transfer within enclosures and from fuel rod to fuel rod. The documentation of HYDRA-II is presented in three separate volumes. Volume 1 - Equations and Numerics describes the basic differential equations, illustrates how the difference equations are formulated, and gives the solution procedures employed. This volume, Volume 2 - User's Manual, contains code flow charts, discusses the code structure, provides detailed instructions for preparing an input file, and illustrates the operation of the code by means of a sample problem. The final volume, Volume 3 - Verification/Validation Assessments, provides a comparison between the analytical solution and the numerical simulation for problems with a known solution. 6 refs.

  10. Dicopper(II) metallacyclophanes as multifunctional magnetic devices: a joint experimental and computational study.

    PubMed

    Castellano, María; Ruiz-García, Rafael; Cano, Joan; Ferrando-Soria, Jesús; Pardo, Emilio; Fortea-Pérez, Francisco R; Stiriba, Salah-Eddine; Julve, Miguel; Lloret, Francesc

    2015-03-17

    Metallosupramolecular complexes constitute an important advance in the emerging fields of molecular spintronics and quantum computation and a useful platform in the development of active components of spintronic circuits and quantum computers for applications in information processing and storage. The external control of chemical reactivity (electro- and photochemical) and physical properties (electronic and magnetic) in metallosupramolecular complexes is a current challenge in supramolecular coordination chemistry, which lies at the interface of several other supramolecular disciplines, including electro-, photo-, and magnetochemistry. The specific control of current flow or spin delocalization through a molecular assembly in response to one or many input signals leads to the concept of developing a molecule-based spintronics that can be viewed as a potential alternative to the classical molecule-based electronics. A great variety of factors can influence over these electronically or magnetically coupled, metallosupramolecular complexes in a reversible manner, electronic or photonic external stimuli being the most promising ones. The response ability of the metal centers and/or the organic bridging ligands to the application of an electric field or light irradiation, together with the geometrical features that allow the precise positioning in space of substituent groups, make these metal-organic systems particularly suitable to build highly integrated molecular spintronic circuits. In this Account, we describe the chemistry and physics of dinuclear copper(II) metallacyclophanes with oxamato-containing dinucleating ligands featuring redox- and photoactive aromatic spacers. Our recent works on dicopper(II) metallacyclophanes and earlier ones on related organic cyclophanes are now compared in a critical manner. Special focus is placed on the ligand design as well as in the combination of experimental and computational methods to demonstrate the multifunctionality

  11. Computational Study of Coordinated Ni(II) Complex with High Nitrogen Content Ligands

    PubMed Central

    Tang, Bo; Ye, Jia-Hai; Ju, Xue-Hai

    2011-01-01

    Density functional computations were performed on two tetracoordinated Ni(II) complexes as high nitrogen content energetic materials (1: dinickel bishydrazine ter[(1H-Tetrazol-3-yl)methan-3yl]-1H-tetrazole and 2: dinickel tetraazide ter[(1H-Tetrazol-3-yl)methan-3yl]-1H-tetrazolate). The geometrical structures, relative stabilities and sensitivities, and thermodynamic properties of the complexes were investigated. The energy gaps of frontier molecular orbital (HOMO and LUMO) and vibrational spectroscopies were also examined. There are minor Jahn-Teller distortions in both complexes 1 and 2, with two long Ni–N bond lengths and two short ones. The enthalpies of combustion for both complexes are over 3600 kJ/mol. The N–N bond lengths in the moieties of hydrazine and azide ligands increase in the coordination process compared to those of the isolated molecules. PMID:24052834

  12. On the computational ability of the RNA polymerase II carboxy terminal domain

    PubMed Central

    Karagiannis, Jim

    2014-01-01

    The RNA polymerase II carboxy terminal domain has long been known to play an important role in the control of eukaryotic transcription. This role is mediated, at least in part, through complex post-translational modifications that take place on specific residues within the heptad repeats of the domain. In this addendum, a speculative, but formal mathematical conceptualization of this biological phenomenon (in the form of a semi-Thue string rewriting system) is presented. Since the semi-Thue formalism is known to be Turing complete, this raises the possibility that the CTD – in association with the regulatory pathways controlling its post-translational modification – functions as a biological incarnation of a universal computing machine. PMID:25371772

  13. VISA-II: a computer code for predicting the probability of reactor pressure vessel failure

    SciTech Connect

    Simonen, F.A.; Johnson, K.I.; Liebetrau, A.M.; Engel, D.W.; Simonen, E.P.

    1986-03-01

    The VISA-II (Vessel Integrity Simulation Analysis code was originally developed as part of the NRC staff evaluation of pressurized thermal shock. VISA-II uses Monte Carlo simulation to evaluate the failure probability of a pressurized water reactor (PWR) pressure vessel subjected to a pressure and thermal transient specified by the user. Linear elastic fracture mechanics methods are used to model crack initiation and propagation. Parameters for initial crack size and location, copper content, initial reference temperature of the nil-ductility transition, fluence, crack-initiation fracture toughness, and arrest fracture toughness are treated as random variables. This report documents an upgraded version of the original VISA code as described in NUREG/CR-3384. Improvements include a treatment of cladding effects, a more general simulation of flaw size, shape and location, a simulation of inservice inspection, an updated simulation of the reference temperature of the nil-ductility transition, and treatment of vessels with multiple welds and initial flaws. The code has been extensively tested and verified and is written in FORTRAN for ease of installation on different computers. 38 refs., 25 figs.

  14. COYOTE II: A Finite Element Computer Program for nonlinear heat conduction problems. Part 2, User`s manual

    SciTech Connect

    Gartling, D.K.; Hogan, R.E.

    1994-10-01

    User instructions are given for the finite element computer program, COYOTE II. COYOTE II is designed for the multi-dimensional analysis of nonlinear heat conduction problems including the effects of enclosure radiation and chemical reaction. The theoretical background and numerical methods used in the program are documented in SAND94-1173. Examples of the use of the code are presented in SAND94-1180.

  15. TORO II: A finite element computer program for nonlinear quasi-static problems in electromagnetics: Part 1, Theoretical background

    SciTech Connect

    Gartling, D.K.

    1996-05-01

    The theoretical and numerical background for the finite element computer program, TORO II, is presented in detail. TORO II is designed for the multi-dimensional analysis of nonlinear, electromagnetic field problems described by the quasi-static form of Maxwell`s equations. A general description of the boundary value problems treated by the program is presented. The finite element formulation and the associated numerical methods used in TORO II are also outlined. Instructions for the use of the code are documented in SAND96-0903; examples of problems analyzed with the code are also provided in the user`s manual. 24 refs., 8 figs.

  16. Computational structural investigation of select II-VI compounds and radtkeite (alpha-mercury(3) sulfur(2) chlorine iodine)

    NASA Astrophysics Data System (ADS)

    Sellepack, Steven Matthew

    2000-12-01

    Computational modeling of novel materials is an increasingly powerful tool being used in the development of advanced materials and their device applications. This course of study has been undertaken to discern: (1) the present state of computational simulation of materials; (2) the present ability of computational hardware and software to model new materials; and (3) the ability to apply computational modeling to a relatively poorly studied solid state system, namely mercury(II) chalcogenide halides. Initial interest in this system was fostered by the reported tubular growth of radtkeite (alpha-Hg3S2ClI), which can display a tubular crystal habit tens of micrometers long and micrometers in diameter. To validate that the structures and energies of mercury(II) chalcogenides could be accurately modeled the pressure induced phase transitions in the HgS system were studied using ab initio DF (density functional) calculations. Select MS (M = Ca, Ba, Zn, Cd, Hg, S) compounds were modeled in the cinnabar and zinc-blende structures to discern that they could be accurately modeled. A qualitative description of the MS compounds in the cinnabar structure is provided along with reasoning concerning their relative stability. Three possible radtkeite structures were identified using a brute force methodology of powder x-ray diffraction pattern simulation and then modeled using A initio DF calculations. The cell based upon the gamma-Hg3S 2Cl2 structure was deemed as the best match. This study has validated that computational methods can be used for structural prediction of mercury(II) chalcogenides and chalcogenide halides, however certain methods produced unacceptable results. Materials application statement. This study seeks to discern halogen interactions within II--VI semiconducting materials, namely the mercury(II) chalcogenides. The strategy and methodology of the research will be to invoke computer simulations. The ultimate goal being the correlation of atomic to bulk scale

  17. Structure of donor side components in photosystem II predicted by computer modelling.

    PubMed Central

    Svensson, B; Vass, I; Cedergren, E; Styring, S

    1990-01-01

    Thirty-one and eleven sequences for the photosystem II reaction centre proteins D1 and D2 respectively, were compared to identify conserved single amino acid residues and regions in the sequences. Both proteins are highly conserved. One important difference is that the lumenal parts of the D1 protein are more conserved than the corresponding parts in the D2 protein. The three-dimensional structures around the electron donors tyrosineZ and tyrosineD on the oxidizing side of photosystem II have been predicted by computer modelling using the photosynthetic reaction centre from purple bacteria as a framework. In the model the tyrosines occupy two cavities close to the lumenal surface of the membrane. They are symmetrically arranged around the primary donor P680 and the distances between the centre of the tyrosines and the closest Mg ion in P680 are around 14 A. Both tyrosineZ and tyrosineD are suggested to form a hydrogen bond with histidine 190 from the loop connecting helices C and D in the D1 and D2 proteins, respectively. The Mn cluster in the oxygen evolving complex has been localized by using known and estimated distances from the tyrosine radicals. It is suggested that a binding region for the Mn cluster is constituted by the lumenal ends of helices A and B and the loop connecting them in the D1 protein. This part of the D1 protein contains a large number of strictly conserved carboxylic acid residues and histidines which could participate in the Mn binding. There is little probability that the Mn cluster binds on the lumenal surface of the D2 protein. Images Fig. 2. Fig. 3. PMID:2192860

  18. Learning Science in Grades 3-8 Using Probeware and Computers: Findings from the TEEMSS II Project

    ERIC Educational Resources Information Center

    Zucker, Andrew A.; Tinker, Robert; Staudt, Carolyn; Mansfield, Amie; Metcalf, Shari

    2008-01-01

    The Technology Enhanced Elementary and Middle School Science II project (TEEMSS), funded by the National Science Foundation, produced 15 inquiry-based instructional science units for teaching in grades 3-8. Each unit uses computers and probeware to support students' investigations of real-world phenomena using probes (e.g., for temperature or…

  19. Spectroscopic and computational characterization of the base-off forms of cob(II)alamin.

    PubMed

    Liptak, Matthew D; Fleischhacker, Angela S; Matthews, Rowena G; Telser, Joshua; Brunold, Thomas C

    2009-04-16

    The one-electron-reduced form of vitamin B(12), cob(II)alamin (Co(2+)Cbl), is found in several essential human enzymes, including the cobalamin-dependent methionine synthase (MetH). In this work, experimentally validated electronic structure descriptions for two "base-off" Co(2+)Cbl species have been generated using a combined spectroscopic and computational approach, so as to obtain definitive clues as to how these and related enzymes catalyze the thermodynamically challenging reduction of Co(2+)Cbl to cob(I)alamin (Co(1+)Cbl). Specifically, electron paramagnetic resonance (EPR), electronic absorption (Abs), and magnetic circular dichroism (MCD) spectroscopic techniques have been employed as complementary tools to characterize the two distinct forms of base-off Co(2+)Cbl that can be trapped in the H759G variant of MetH, one containing a five-coordinate and the other containing a four-coordinate, square-planar Co(2+) center. Accurate spin Hamiltonian parameters for these low-spin Co(2+) centers have been determined by collecting EPR data using both X- and Q-band microwave frequencies, and Abs and MCD spectroscopic techniques have been employed to probe the corrin-centered pi --> pi* and Co-based d --> d excitations, respectively. By using these spectroscopic data to evaluate electronic structure calculations, we found that density functional theory provides a reasonable electronic structure description for the five-coordinate form of base-off Co(2+)Cbl. However, it was necessary to resort to a multireference ab initio treatment to generate a more realistic description of the electronic structure of the four-coordinate form. Consistent with this finding, our computational data indicate that, in the five-coordinate Co(2+)Cbl species, the unpaired spin density is primarily localized in the Co 3d(z(2))-based molecular orbital, as expected, whereas in the four-coordinate form, extensive Co 3d orbital mixing, configuration interaction, and spin-orbit coupling cause the

  20. Towards an accurate and computationally-efficient modelling of Fe(II)-based spin crossover materials.

    PubMed

    Vela, Sergi; Fumanal, Maria; Ribas-Arino, Jordi; Robert, Vincent

    2015-07-01

    The DFT + U methodology is regarded as one of the most-promising strategies to treat the solid state of molecular materials, as it may provide good energetic accuracy at a moderate computational cost. However, a careful parametrization of the U-term is mandatory since the results may be dramatically affected by the selected value. Herein, we benchmarked the Hubbard-like U-term for seven Fe(ii)N6-based pseudo-octahedral spin crossover (SCO) compounds, using as a reference an estimation of the electronic enthalpy difference (ΔHelec) extracted from experimental data (T1/2, ΔS and ΔH). The parametrized U-value obtained for each of those seven compounds ranges from 2.37 eV to 2.97 eV, with an average value of U = 2.65 eV. Interestingly, we have found that this average value can be taken as a good starting point since it leads to an unprecedented mean absolute error (MAE) of only 4.3 kJ mol(-1) in the evaluation of ΔHelec for the studied compounds. Moreover, by comparing our results on the solid state and the gas phase of the materials, we quantify the influence of the intermolecular interactions on the relative stability of the HS and LS states, with an average effect of ca. 5 kJ mol(-1), whose sign cannot be generalized. Overall, the findings reported in this manuscript pave the way for future studies devoted to understand the crystalline phase of SCO compounds, or the adsorption of individual molecules on organic or metallic surfaces, in which the rational incorporation of the U-term within DFT + U yields the required energetic accuracy that is dramatically missing when using bare-DFT functionals. PMID:26040609

  1. The Computer and Personal Privacy, Part II: The Emerging Worldwide Response to the Threat to Privacy from Computer Databases.

    ERIC Educational Resources Information Center

    Rubin, Michael Rogers

    1988-01-01

    The second of three articles on abusive data collection and usage practices and their effect on personal privacy, discusses the evolution of data protection laws worldwide, and compares the scope, major provisions, and enforcement components of the laws. A chronology of key events in the regulation of computer databanks in included. (1 reference)…

  2. A user`s guide to LUGSAN II. A computer program to calculate and archive lug and sway brace loads for aircraft-carried stores

    SciTech Connect

    Dunn, W.N.

    1998-03-01

    LUG and Sway brace ANalysis (LUGSAN) II is an analysis and database computer program that is designed to calculate store lug and sway brace loads for aircraft captive carriage. LUGSAN II combines the rigid body dynamics code, SWAY85, with a Macintosh Hypercard database to function both as an analysis and archival system. This report describes the LUGSAN II application program, which operates on the Macintosh System (Hypercard 2.2 or later) and includes function descriptions, layout examples, and sample sessions. Although this report is primarily a user`s manual, a brief overview of the LUGSAN II computer code is included with suggested resources for programmers.

  3. Conference Abstracts: Fourth Annual World Conference on Computers in Education-Part II.

    ERIC Educational Resources Information Center

    Baird, William E.

    1986-01-01

    Presented are abstracts from volume two of the World Conference on Computers in Education, 1985. Four topics are: (1) cognitive and visual style; (2) computer graphics and descriptive geometry; (3) LOGO and educational research; and (4) algorithms, programing, and computer literacy. (JM)

  4. Computer Literacy. Part II--A Teacher's Guide. A Staff Development Publication.

    ERIC Educational Resources Information Center

    Lloyd, Jo; And Others

    This teacher's guide, consisting of learning modules, lists of resources, and assessment recommendations, is designed as a tool for developing a computer literacy component of an existing prevocational course or in teaching a free-standing computer literacy course. A list of aims and objectives for a computer literacy course is provided first.…

  5. WE-B-BRD-01: Innovation in Radiation Therapy Planning II: Cloud Computing in RT

    SciTech Connect

    Moore, K; Kagadis, G; Xing, L; McNutt, T

    2014-06-15

    As defined by the National Institute of Standards and Technology, cloud computing is “a model for enabling ubiquitous, convenient, on-demand network access to a shared pool of configurable computing resources (e.g., networks, servers, storage, applications, and services) that can be rapidly provisioned and released with minimal management effort or service provider interaction.” Despite the omnipresent role of computers in radiotherapy, cloud computing has yet to achieve widespread adoption in clinical or research applications, though the transition to such “on-demand” access is underway. As this transition proceeds, new opportunities for aggregate studies and efficient use of computational resources are set against new challenges in patient privacy protection, data integrity, and management of clinical informatics systems. In this Session, current and future applications of cloud computing and distributed computational resources will be discussed in the context of medical imaging, radiotherapy research, and clinical radiation oncology applications. Learning Objectives: Understand basic concepts of cloud computing. Understand how cloud computing could be used for medical imaging applications. Understand how cloud computing could be employed for radiotherapy research.4. Understand how clinical radiotherapy software applications would function in the cloud.

  6. Unintended Results of Using Instructional Media, Part II: Learning from a Computer Simulation.

    ERIC Educational Resources Information Center

    Flanagan, Robin C.; Black, John B.

    Computer-based learning environments are proliferating in an effort to make more resources available to more students in more timely and individualized ways without overtaxing diminishing budgets. Many computer-based learning environments are designed to facilitate meaningful interaction, however, interactivity is only one of the factors that…

  7. Technical Specifications for Hardware and Software, and Maintenance in Support of Computer Literacy Program. Volume II.

    ERIC Educational Resources Information Center

    District of Columbia Public Schools, Washington, DC.

    Designed for use by vendors, this guide provides an overview of the objectives for the 5-year computer literacy program to be implemented in the District of Columbia Public Schools; outlines requirements which are mandatory elements of vendors' bids unless explicitly designated "desirable"; and details specifications for computing equipment,…

  8. A Comparison of Equality in Computer Algebra and Correctness in Mathematical Pedagogy (II)

    ERIC Educational Resources Information Center

    Bradford, Russell; Davenport, James H.; Sangwin, Chris

    2010-01-01

    A perennial problem in computer-aided assessment is that "a right answer", pedagogically speaking, is not the same thing as "a mathematically correct expression", as verified by a computer algebra system, or indeed other techniques such as random evaluation. Paper I in this series considered the difference in cases where there was "the right…

  9. Computer Chips and Paper Clips. Technology and Women's Employment. Volume II. Case Studies and Policy Perspectives.

    ERIC Educational Resources Information Center

    Hartmann, Heidi I., Ed.; And Others

    This volume contains 12 papers commissioned by the Panel on Technology and Women's Employment. "Technology, Women, and Work: Policy Perspectives" (Eli Ginzberg) is an overview that provides a context for the volume. The four case studies in Part II describe the impact of information technology in the insurance industry, among bookkeepers, among…

  10. Photospheric magnitude diagrams for type II supernovat: A promising tool to compute distances

    SciTech Connect

    Rodríguez, Ósmar; Clocchiatti, Alejandro; Hamuy, Mario

    2014-12-01

    We develop an empirical color-based standardization for Type II supernovae (SNe II), equivalent to the classical surface brightness method given in Wesselink. We calibrate this standardization using SNe II with host galaxy distances measured using Cepheids, and a well-constrained shock breakout epoch and extinction due to the host galaxy. We estimate the reddening with an analysis of the B – V versus V – I color-color curves, similar to that of Natali et al. With four SNe II meeting the above requirements, we build a photospheric magnitude versus color diagram (similar to an H-R diagram) with a dispersion of 0.29 mag. We also show that when using time since shock breakout instead of color as the independent variable, the same standardization gives a dispersion of 0.09 mag. Moreover, we show that the above time-based standardization corresponds to the generalization of the standardized candle method of Hamuy and Pinto for various epochs throughout the photospheric phase. To test the new tool, we construct Hubble diagrams for different subsamples of 50 low-redshift (cz < 10{sup 4} km s{sup –1}) SNe II. For 13 SNe within the Hubble flow (cz {sub CMB} > 3000 km s{sup –1}) and with a well-constrained shock breakout epoch we obtain values of 68-69 km s{sup –1} Mpc{sup –1} for the Hubble constant and a mean intrinsic scatter of 0.12 mag or 6% in relative distances.

  11. COMPUTER AIDED SOLVENT DESIGN FOR POLLUTION PREVENTION - PARIS II (SYSTEMS ANALYSIS BRANCH, SUSTAINABLE TECHNOLOGY DIVISION, NRMRL)

    EPA Science Inventory

    This method was designed to facilitate the replacement of environmentally objectionable industrial solvents by using computer aided methods to design benign replacement solvents or solvent mixtures. The method generates a short list of recommended replacement solvents or mixtures...

  12. A novel Zn(II) complex of N-nicotinyl phosphoramide: Combined experimental and computational studies

    NASA Astrophysics Data System (ADS)

    Gholivand, Khodayar; Molaei, Foroogh; Thibonnet, Jérôme

    2015-07-01

    A novel Zn(II) coordination polymer of N-nicotinyl phosphoric triamide ligand, {[Zn(L)2(H2O)2]ṡ(NO3)2}n C1 (L = 3-NC5H4C(O)NHP(O)(NC6H12)2), has been synthesized and characterized by IR and 1H, 13C, 31P NMR spectroscopy. Crystal structure analysis of C1 demonstrates a distorted octahedral geometry for Zn(II) ions. The oxygen atom of phosphoryl group (Ophosphoryl) and the nitrogen atom of pyridine ring (Npyridine) of ligand take part in coordination to Zn(II) centers in a bidentate bridging mode. This coordination pattern results in infinite 1D polymeric chains along c axis, which are composed of metal shared 16-membered puckered rings. Structural data show that despite binding through Ophosphoryl, the Pdbnd O bond distance unexpectedly shortens in C1 when compared to that of the ligand, conceivably due to the steric factors in the solid state. This is confirmed by comparing the structural and electronic properties of C1 and L in the gas phase by using density functional theory (DFT) calculations. Natural bond orbital (NBO) analysis reveals the metal-ligand interaction for C1 as donor-acceptor type delocalizations (charge transfer). Besides, on the basis of the quantum theory of atoms in molecules (QTAIM) analysis, the nature of Znsbnd O and Znsbnd N bondings is found to be mainly electrostatic with a small amount of covalent character.

  13. Performance/Design Requirements and Detailed Technical Description for a Computer-Directed Training Subsystem for Integration into the Air Force Phase II Base Level System.

    ERIC Educational Resources Information Center

    Butler, A. K.; And Others

    The performance/design requirements and a detailed technical description for a Computer-Directed Training Subsystem to be integrated into the Air Force Phase II Base Level System are described. The subsystem may be used for computer-assisted lesson construction and has presentation capability for on-the-job training for data automation, staff, and…

  14. Investigation on aerodynamic characteristics of baseline-II E-2 blended wing-body aircraft with canard via computational simulation

    NASA Astrophysics Data System (ADS)

    Nasir, Rizal E. M.; Ali, Zurriati; Kuntjoro, Wahyu; Wisnoe, Wirachman

    2012-06-01

    Previous wind tunnel test has proven the improved aerodynamic charasteristics of Baseline-II E-2 Blended Wing-Body (BWB) aircraft studied in Universiti Teknologi Mara. The E-2 is a version of Baseline-II BWB with modified outer wing and larger canard, solely-designed to gain favourable longitudinal static stability during flight. This paper highlights some results from current investigation on the said aircraft via computational fluid dynamics simulation as a mean to validate the wind tunnel test results. The simulation is conducted based on standard one-equation turbulence, Spalart-Allmaras model with polyhedral mesh. The ambience of the flight simulation is made based on similar ambience of wind tunnel test. The simulation shows lift, drag and moment results to be near the values found in wind tunnel test but only within angles of attack where the lift change is linear. Beyond the linear region, clear differences between computational simulation and wind tunnel test results are observed. It is recommended that different type of mathematical model be used to simulate flight conditions beyond linear lift region.

  15. Digital optical computing II; Proceedings of the Meeting, Los Angeles, CA, Jan. 17-19, 1990

    SciTech Connect

    Arrathoon, R.

    1990-01-01

    Various papers on digital optical computing are presented. Individual topics addressed include: complexity of networks realized by fiber optic logic elements, optoelectric arrays for hybrid optical/electronic computing, monolithic model-locked laser arrays in optical computing, three-dimensional multistage interconnection networks, optical fiber crossbar switch, multidimensional optical interconnection networks, high-speed photodetectors, disorder-delineated semiconductor waveguides, quantum well structures for integrated optoelectronics, electrooptic polymers for optical interconnects, hybrid content-addressable memory MSD arithmetic, new concept for a photonic switch, digital fiber optic-delay-line memory, optical neural networks using smectic liquid crystals, speech recognition using optical neural networks, solid optical correlators, hybrid optical/digital neural network, unified optical symbolic substitution processor, hybrid higher-order optical symbolic recognition, optoelectronic multilayer network.

  16. Toward a fundamental theory of optimal feature selection: Part II - Implementation and computational complexity

    SciTech Connect

    Morgera, S.D.

    1987-01-01

    Certain algorithms and their computational complexity are examined for use in a VLSI implementation of the real-time pattern classifier described in Part I of this work. The most computationally intensive processing is found in the classifier training mode wherein subsets of the largest and smallest eigenvalues and associated eigenvectors of the input data covariance pair must be computed. It is shown that if the matrix of interest is centrosymmetric and the method for eigensystem decomposition is operator-based, the problem architecture assumes a parallel form. Such a matrix structure is found in a wide variety of pattern recognition and speech and signal processing applications. Each of the parallel channels requires only two specialized matrix-arithmetic modules.

  17. High performance parallel computing of flows in complex geometries: II. Applications

    NASA Astrophysics Data System (ADS)

    Gourdain, N.; Gicquel, L.; Staffelbach, G.; Vermorel, O.; Duchaine, F.; Boussuge, J.-F.; Poinsot, T.

    2009-01-01

    Present regulations in terms of pollutant emissions, noise and economical constraints, require new approaches and designs in the fields of energy supply and transportation. It is now well established that the next breakthrough will come from a better understanding of unsteady flow effects and by considering the entire system and not only isolated components. However, these aspects are still not well taken into account by the numerical approaches or understood whatever the design stage considered. The main challenge is essentially due to the computational requirements inferred by such complex systems if it is to be simulated by use of supercomputers. This paper shows how new challenges can be addressed by using parallel computing platforms for distinct elements of a more complex systems as encountered in aeronautical applications. Based on numerical simulations performed with modern aerodynamic and reactive flow solvers, this work underlines the interest of high-performance computing for solving flow in complex industrial configurations such as aircrafts, combustion chambers and turbomachines. Performance indicators related to parallel computing efficiency are presented, showing that establishing fair criterions is a difficult task for complex industrial applications. Examples of numerical simulations performed in industrial systems are also described with a particular interest for the computational time and the potential design improvements obtained with high-fidelity and multi-physics computing methods. These simulations use either unsteady Reynolds-averaged Navier-Stokes methods or large eddy simulation and deal with turbulent unsteady flows, such as coupled flow phenomena (thermo-acoustic instabilities, buffet, etc). Some examples of the difficulties with grid generation and data analysis are also presented when dealing with these complex industrial applications.

  18. Equivalence of computer codes for calculation of coincidence summing correction factors - Part II.

    PubMed

    Vidmar, T; Camp, A; Hurtado, S; Jäderström, H; Kastlander, J; Lépy, M-C; Lutter, G; Ramebäck, H; Sima, O; Vargas, A

    2016-03-01

    The aim of this study was to check for equivalence of computer codes that are capable of performing calculations of true coincidence summing (TCS) correction factors. All calculations were performed for a set of well-defined detector parameters, sample parameters and decay scheme data. The studied geometry was a point source of (133)Ba positioned directly on the detector window of a low-energy (n-type) detector. Good agreement was established between the TCS correction factors computed by the different codes. PMID:26651169

  19. Computational tools and lattice design for the PEP-II B-Factory

    SciTech Connect

    Cai Yunhai; Irwin, John; Nosochkov, Yuri; Yan, Yiton

    1997-02-01

    Several accelerator codes were used to design the PEP-II lattices, ranging from matrix-based codes, such as MAD and DIMAD, to symplectic-integrator codes, such as TRACY and DESPOT. In addition to element-by-element tracking, we constructed maps to determine aberration strengths. Furthermore, we have developed a fast and reliable method (nPB tracking) to track particles with a one-turn map. This new technique allows us to evaluate performance of the lattices on the entire tune-plane. Recently, we designed and implemented an object-oriented code in C++ called LEGO which integrates and expands upon TRACY and DESPOT.

  20. Computational models of music perception and cognition II: Domain-specific music processing

    NASA Astrophysics Data System (ADS)

    Purwins, Hendrik; Grachten, Maarten; Herrera, Perfecto; Hazan, Amaury; Marxer, Ricard; Serra, Xavier

    2008-09-01

    In Part I [Purwins H, Herrera P, Grachten M, Hazan A, Marxer R, Serra X. Computational models of music perception and cognition I: The perceptual and cognitive processing chain. Physics of Life Reviews 2008, in press, doi:10.1016/j.plrev.2008.03.004], we addressed the study of cognitive processes that underlie auditory perception of music, and their neural correlates. The aim of the present paper is to summarize empirical findings from music cognition research that are relevant to three prominent music theoretic domains: rhythm, melody, and tonality. Attention is paid to how cognitive processes like category formation, stimulus grouping, and expectation can account for the music theoretic key concepts in these domains, such as beat, meter, voice, consonance. We give an overview of computational models that have been proposed in the literature for a variety of music processing tasks related to rhythm, melody, and tonality. Although the present state-of-the-art in computational modeling of music cognition definitely provides valuable resources for testing specific hypotheses and theories, we observe the need for models that integrate the various aspects of music perception and cognition into a single framework. Such models should be able to account for aspects that until now have only rarely been addressed in computational models of music cognition, like the active nature of perception and the development of cognitive capacities from infancy to adulthood.

  1. The Controversy Goes On--"Can Computers Think?" Part II: What Is Thinking?

    ERIC Educational Resources Information Center

    Kugel, Peter

    1985-01-01

    The nature of thinking is the subject of this second part in a series which is examining various topics and issues related to the controversy of whether or not computers can think. Suggests that intelligence is the ability to develop general ideas and not the ability to apply those ideas. (JN)

  2. Computer Technology for the Handicapped in Special Education and Rehabilitation: A Resource Guide. Volume II.

    ERIC Educational Resources Information Center

    Browning, Philip; And Others

    The guide presents annotations on 335 resources, journal articles, books, associations, and reports dealing with computer utilization for handicapped persons in rehabilitation and education. Author and subject indexes precede the annotations which are arranged alphabetically. Citations usually include information on title, author, source, date,…

  3. Computed tomography of the orbit with special emphasis on coronal sections: Part II. Pathological anatomy.

    PubMed

    Tadmor, R; New, P F

    1978-01-01

    Visualization of orbital soft tissue structures by computed tomography in direct coronal and axial studies is extremely useful in diagnosis. Direct enlargement viewing of scans has disclosed minute anatomical details. This study reviews some of our experiences in the investigation of a variety of lesions within the orbit and attempts, in particular, to illustrate the value of direct coronal studies. PMID:670469

  4. Computer-Assisted Analysis of Written Language: Assessing the Written Language of Deaf Children, II.

    ERIC Educational Resources Information Center

    Parkhurst, Barbara G.; MacEachron, Marion P.

    1980-01-01

    Two pilot studies investigated the accuracy of a computer parsing system for analyzing written language of deaf children. Results of the studies showed good agreement between human and machine raters. Journal availability: Elsevier North Holland, Inc., 52 Vanderbilt Avenue, New York, NY 10017. (Author)

  5. BICYCLE II: a computer code for calculating levelized life-cycle costs

    SciTech Connect

    Hardie, R.W.

    1981-11-01

    This report describes the BICYCLE computer code. BICYCLE was specifically designed to calculate levelized life-cycle costs for plants that produce electricity, heat, gaseous fuels, or liquid fuels. Included are (1) derivations of the equations used by BICYCLE, (2) input instructions, (3) sample case input, and (4) sample case output.

  6. Computer Assisted Vocational Math. Written for TRS-80, Model I, Level II, 16K.

    ERIC Educational Resources Information Center

    Daly, Judith; And Others

    This computer-assisted curriculum is intended to be used to enhance a vocational mathematics/applied mathematics course. A total of 32 packets were produced to increase the basic mathematics skills of students in the following vocational programs: automotive trades, beauty culture, building trades, climate control, electrical trades,…

  7. Proposed Computer System for Library Catalog Maintenance. Part II: System Design.

    ERIC Educational Resources Information Center

    Stein (Theodore) Co., New York, NY.

    The logic of the system presented in this report is divided into six parts for computer processing and manipulation. They are: (1) processing of Library of Congress copy, (2) editing of input into standard format, (3) processing of information into and out from the authority files, (4) creation of the catalog records, (5) production of the…

  8. An analytical approach to computing biomolecular electrostatic potential. II. Validation and applications.

    PubMed

    Gordon, John C; Fenley, Andrew T; Onufriev, Alexey

    2008-08-21

    An ability to efficiently compute the electrostatic potential produced by molecular charge distributions under realistic solvation conditions is essential for a variety of applications. Here, the simple closed-form analytical approximation to the Poisson equation rigorously derived in Part I for idealized spherical geometry is tested on realistic shapes. The effects of mobile ions are included at the Debye-Huckel level. The accuracy of the resulting closed-form expressions for electrostatic potential is assessed through comparisons with numerical Poisson-Boltzmann (NPB) reference solutions on a test set of 580 representative biomolecular structures under typical conditions of aqueous solvation. For each structure, the deviation from the reference is computed for a large number of test points placed near the dielectric boundary (molecular surface). The accuracy of the approximation, averaged over all test points in each structure, is within 0.6 kcal/mol/mid R:emid R: approximately kT per unit charge for all structures in the test set. For 91.5% of the individual test points, the deviation from the NPB potential is within 0.6 kcal/mol/mid R:emid R:. The deviations from the reference decrease with increasing distance from the dielectric boundary: The approximation is asymptotically exact far away from the source charges. Deviation of the overall shape of a structure from ideal spherical does not, by itself, appear to necessitate decreased accuracy of the approximation. The largest deviations from the NPB reference are found inside very deep and narrow indentations that occur on the dielectric boundaries of some structures. The dimensions of these pockets of locally highly negative curvature are comparable to the size of a water molecule; the applicability of a continuum dielectric models in these regions is discussed. The maximum deviations from the NPB are reduced substantially when the boundary is smoothed by using a larger probe radius (3 A) to generate the

  9. An analytical approach to computing biomolecular electrostatic potential. II. Validation and applications

    NASA Astrophysics Data System (ADS)

    Gordon, John C.; Fenley, Andrew T.; Onufriev, Alexey

    2008-08-01

    An ability to efficiently compute the electrostatic potential produced by molecular charge distributions under realistic solvation conditions is essential for a variety of applications. Here, the simple closed-form analytical approximation to the Poisson equation rigorously derived in Part I for idealized spherical geometry is tested on realistic shapes. The effects of mobile ions are included at the Debye-Hückel level. The accuracy of the resulting closed-form expressions for electrostatic potential is assessed through comparisons with numerical Poisson-Boltzmann (NPB) reference solutions on a test set of 580 representative biomolecular structures under typical conditions of aqueous solvation. For each structure, the deviation from the reference is computed for a large number of test points placed near the dielectric boundary (molecular surface). The accuracy of the approximation, averaged over all test points in each structure, is within 0.6 kcal/mol/|e|~kT per unit charge for all structures in the test set. For 91.5% of the individual test points, the deviation from the NPB potential is within 0.6 kcal/mol/|e|. The deviations from the reference decrease with increasing distance from the dielectric boundary: The approximation is asymptotically exact far away from the source charges. Deviation of the overall shape of a structure from ideal spherical does not, by itself, appear to necessitate decreased accuracy of the approximation. The largest deviations from the NPB reference are found inside very deep and narrow indentations that occur on the dielectric boundaries of some structures. The dimensions of these pockets of locally highly negative curvature are comparable to the size of a water molecule; the applicability of a continuum dielectric models in these regions is discussed. The maximum deviations from the NPB are reduced substantially when the boundary is smoothed by using a larger probe radius (3 A˚) to generate the molecular surface. A detailed accuracy

  10. Stability in computed optical interferometric tomography (Part II): in vivo stability assessment

    PubMed Central

    Shemonski, Nathan D.; Ahmad, Adeel; Adie, Steven G.; Liu, Yuan-Zhi; South, Fredrick A.; Carney, P. Scott; Boppart, Stephen A.

    2014-01-01

    Stability is of utmost importance to a wide range of phase-sensitive processing techniques. In Doppler optical coherence tomography and optical coherence elastography, in addition to defocus and aberration correction techniques such as interferometric synthetic aperture microscopy and computational/digital adaptive optics, a precise understanding of the system and sample stability helps to guide the system design and choice of imaging parameters. This article focuses on methods to accurately and quantitatively measure the stability of an imaging configuration in vivo. These methods are capable of partially decoupling axial from transverse motion and are compared against the stability requirements for computed optical interferometric tomography laid out in the first part of this article. PMID:25321016

  11. High-resolution computed tomography of the middle ear and mastoid. Part II. Tubotympanic disease

    SciTech Connect

    Swartz, J.D.; Goodman, R.S.; Russell, K.B.; Marlowe, F.I.; Wolfson, R.J.

    1983-08-01

    Of more than 200 patients who underwent high-resolution computed tomography (CT) of the middle ear, the vast majority had tubotympanic disease in one of its forms: middle ear effusion, tympanosclerosis, granulation tissue, tympanic membrane retractions, or acquired cholesteatoma. The CT appearance of each of these conditions is discussed and illustrated. Emphasis is placed on the differential diagnosis of tubotympanic disease by determining dependent from nondependent soft-tissue opacity using two CT projections.

  12. Computer simulation of plasma electron collection by PIX-II. [solar array-space plasma interaction

    NASA Technical Reports Server (NTRS)

    Mandell, M. J.; Katz, I.; Jongeward, G. A.; Roche, J. C.

    1985-01-01

    A wake model was defined for the NASCAP/LEO finite element model for the plasma interaction experiment (PIX-II) launched to study the interaction between high-voltage large solar arrays with the space plasma environment. The cell surface model considers the individual cells, distances between interconnects, and the fraction of surface covered by interconnects. Account is taken of the electrostatic potential around the spacecraft, which travels at 7500 mps, over five times the speed of thermal ions. Ram ions are produced ahead of the array and the wake ion density is described with a geometric shadowing model. The model correctly predicted the currents in high and low bias voltages when compared to orbital data. The panel snapover, however, was projected to occur at 100 V and instead occurred at 300 V, which indicates that the snapover state is bistable. Finally, a low potential was both predicted and measured in the wake.

  13. Computational tools and lattice design for the PEP-II B-Factory

    SciTech Connect

    Cai, Y.; Irwin, J.; Nosochkov, Y.; Yan, Y.

    1997-02-01

    Several accelerator codes were used to design the PEP-II lattices, ranging from matrix-based codes, such as MAD and DIMAD, to symplectic-integrator codes, such as TRACY and DESPOT. In addition to element-by-element tracking, we constructed maps to determine aberration strengths. Furthermore, we have developed a fast and reliable method (nPB tracking) to track particles with a one-turn map. This new technique allows us to evaluate performance of the lattices on the entire tune-plane. Recently, we designed and implemented an object-oriented code in C++ called LEGO which integrates and expands upon TRACY and DESPOT. {copyright} {ital 1997 American Institute of Physics.}

  14. Improved Linear Algebra Methods for Redshift Computation from Limited Spectrum Data - II

    NASA Technical Reports Server (NTRS)

    Foster, Leslie; Waagen, Alex; Aijaz, Nabella; Hurley, Michael; Luis, Apolo; Rinsky, Joel; Satyavolu, Chandrika; Gazis, Paul; Srivastava, Ashok; Way, Michael

    2008-01-01

    Given photometric broadband measurements of a galaxy, Gaussian processes may be used with a training set to solve the regression problem of approximating the redshift of this galaxy. However, in practice solving the traditional Gaussian processes equation is too slow and requires too much memory. We employed several methods to avoid this difficulty using algebraic manipulation and low-rank approximation, and were able to quickly approximate the redshifts in our testing data within 17 percent of the known true values using limited computational resources. The accuracy of one method, the V Formulation, is comparable to the accuracy of the best methods currently used for this problem.

  15. Computed tomography of cerebral infarction along the distribution of the basal perforating arteries. Part II. Thalamic arterial group

    SciTech Connect

    Takahashi, S.; Goto, K.; Fukasawa, H.; Kawata, Y.; Uemura, K.; Yaguchi, K.

    1985-04-01

    Computed tomographic (CT) manifestations of cerebral infarction along the distribution of the basal perforating arteries were reviewed and correlated with cerebral angiography. Infarcts in the territories of perforators were demonstrated individually based on knowledge of their three-dimensional distribution as shown by microangiography of cadavers. In Part II of the study, the posterior areas supplied by the thalamic arteries were examined. Infarcts in the area supplied by the thalamotuberal arteries involved the anterior pole of the thalamus; those in the area of the thalamoperforate arteries involved the medial portion of the thalamus, along the lateral wall of the third ventricle; those in the area of the thalamogeniculate arteries involved the posterolateral portion of the thalamus; and those in the area of the choroidal arteries of the lateral ventricle involved the most posterolateral and dorsolateral portions of the thalamus. Clinical and neuroradiological correlations are discussed.

  16. Combined methodology for estimating dose rates and health effects from exposure to radioactive pollutants

    SciTech Connect

    Dunning, D.E. Jr.; Leggett, R.W.; Yalcintas, M.G.

    1980-12-01

    The work described in the report is basically a synthesis of two previously existing computer codes: INREM II, developed at the Oak Ridge National Laboratory (ORNL); and CAIRD, developed by the Environmental Protection Agency (EPA). The INREM II code uses contemporary dosimetric methods to estimate doses to specified reference organs due to inhalation or ingestion of a radionuclide. The CAIRD code employs actuarial life tables to account for competing risks in estimating numbers of health effects resulting from exposure of a cohort to some incremental risk. The combined computer code, referred to as RADRISK, estimates numbers of health effects in a hypothetical cohort of 100,000 persons due to continuous lifetime inhalation or ingestion of a radionuclide. Also briefly discussed in this report is a method of estimating numbers of health effects in a hypothetical cohort due to continuous lifetime exposure to external radiation. This method employs the CAIRD methodology together with dose conversion factors generated by the computer code DOSFACTER, developed at ORNL; these dose conversion factors are used to estimate dose rates to persons due to radionuclides in the air or on the ground surface. The combination of the life table and dosimetric guidelines for the release of radioactive pollutants to the atmosphere, as required by the Clean Air Act Amendments of 1977.

  17. Use of the computer-retargeted group II intron RmInt1 of Sinorhizobium meliloti for gene targeting

    PubMed Central

    M García-Rodríguez, Fernando; Hernández-Gutiérrez, Teresa; Díaz-Prado, Vanessa; Toro, Nicolás

    2014-01-01

    Gene-targeting vectors derived from mobile group II introns capable of forming a ribonucleoprotein (RNP) complex containing excised intron lariat RNA and an intron-encoded protein (IEP) with reverse transcriptase (RT), maturase, and endonuclease (En) activities have been described. RmInt1 is an efficient mobile group II intron with an IEP lacking the En domain. We performed a comprehensive study of the rules governing RmInt1 target site recognition based on selection experiments with donor and recipient plasmid libraries, with randomization of the elements of the intron RNA involved in target recognition and the wild-type target site. The data obtained were used to develop a computer algorithm for identifying potential RmInt1 targets in any DNA sequence. Using this algorithm, we modified RmInt1 for the efficient recognition of DNA target sites at different locations in the Sinorhizobium meliloti chromosome. The retargeted RmInt1 integrated efficiently into the chromosome, regardless of the location of the target gene. Our results suggest that RmInt1 could be efficiently adapted for gene targeting. PMID:24646865

  18. [Retrospective Cytogenetic Dose Evaluation. II. Computer Data Processing in Persons Irradiated in Different Radiation Accidents].

    PubMed

    Nugis, V Yu; Khvostunov, I K; Goloub, E V; Kozlova, M G; Nadejinal, N M; Galstian, I A

    2015-01-01

    The method for retrospective dose assessment based on the analysis of cell distribution by the number of dicentrics and unstable aberrations using a special computer program was earlier developed based on the data about the persons irradiated as a result of the accident at the Chernobyl nuclear power plant. This method was applied for the same purpose for data processing of repeated cytogenetic studies of the patients exposed to γ-, γ-β- or γ-neutron radiation in various situations. As a whole, this group was followed up in more distant periods (17-50 years) after exposure than Chernobyl patients (up to 25 years). The use for retrospective dose assessment of the multiple regression equations obtained for the Chernobyl cohort showed that the equation, which includes computer recovered estimate of the dose and the time elapsed after irradiation, was generally unsatisfactory (r = 0.069 at p = 0.599). Similar equations with recovered estimate of the dose and frequency of abnormal chromosomes in a distant period or with all three parameters as variables gave better results (r = 0.686 at p = 0.000000001 and r = 0.542 at p = 0.000008, respectively). PMID:26863777

  19. Meckel cave: computed tomographic study. Part I. Normal anatomy. Part II. Pathology

    SciTech Connect

    Kapila, A.; Chakeres, D.W.; Blanco, E.

    1984-08-01

    A formalin-fixed cadaver head with air filling the cisternal and ventricular spaces was scanned by high-resolution computed tomography (CT) in multiple planes (axial, coronal, and sagittal) through the Meckel cave. Correlation of the CT appearance of the Meckel cave was made with an anatomic dissection and whole-head band saw cross-sections. CT techniques allowed consistent and accurate definition of the Meckel cave, the fifth cranial nerve, and adjacent anatomic structures. CT findings of 13 patients with lesions of the Meckel cave are also reviewed, including six trigeminal schwannomas, three meningiomas, two secondary tumors, one glioma, and one congenital fatty tumor. Surgical confirmation was present in 11 cases. Diagnosis and determination of the extent of Meckel cave lesions is possible with the use of high-resolution CT.

  20. Computer programs for thermodynamic and transport properties of hydrogen (tabcode-II)

    NASA Technical Reports Server (NTRS)

    Roder, H. M.; Mccarty, R. D.; Hall, W. J.

    1972-01-01

    The thermodynamic and transport properties of para and equilibrium hydrogen have been programmed into a series of computer routines. Input variables are the pair's pressure-temperature and pressure-enthalpy. The programs cover the range from 1 to 5000 psia with temperatures from the triple point to 6000 R or enthalpies from minus 130 BTU/lb to 25,000 BTU/lb. Output variables are enthalpy or temperature, density, entropy, thermal conductivity, viscosity, at constant volume, the heat capacity ratio, and a heat transfer parameter. Property values on the liquid and vapor boundaries are conveniently obtained through two small routines. The programs achieve high speed by using linear interpolation in a grid of precomputed points which define the surface of the property returned.

  1. Reaction Mechanism of Glutamate Carboxypeptidase II Revealed by Mutagenesis, X-ray Crystallography, and Computational Methods

    SciTech Connect

    Klusak, Vojtech; Barinka, Cyril; Plechanovova, Anna; Mlcochova, Petra; Konvalinka, Jan; Rulisek, Lubomir; Lubkowski, Jacek

    2009-05-29

    Glutamate carboxypeptidase II (GCPII, EC 3.4.17.21) is a zinc-dependent exopeptidase and an important therapeutic target for neurodegeneration and prostate cancer. The hydrolysis of N-acetyl-l-aspartyl-l-glutamate (N-Ac-Asp-Glu), the natural dipeptidic substrate of the GCPII, is intimately involved in cellular signaling within the mammalian nervous system, but the exact mechanism of this reaction has not yet been determined. To investigate peptide hydrolysis by GCPII in detail, we constructed a mutant of human GCPII [GCPII(E424A)], in which Glu424, a putative proton shuttle residue, is substituted with alanine. Kinetic analysis of GCPII(E424A) using N-Ac-Asp-Glu as substrate revealed a complete loss of catalytic activity, suggesting the direct involvement of Glu424 in peptide hydrolysis. Additionally, we determined the crystal structure of GCPII(E424A) in complex with N-Ac-Asp-Glu at 1.70 {angstrom} resolution. The presence of the intact substrate in the GCPII(E424A) binding cavity substantiates our kinetic data and allows a detailed analysis of GCPII/N-Ac-Asp-Glu interactions. The experimental data are complemented by the combined quantum mechanics/molecular mechanics calculations (QM/MM) which enabled us to characterize the transition states, including the associated reaction barriers, and provided detailed information concerning the GCPII reaction mechanism. The best estimate of the reaction barrier was calculated to be {Delta}G {approx} 22({+-}5) kcal{center_dot}mol{sup -1}, which is in a good agreement with the experimentally observed reaction rate constant (k{sub cat} {approx} 1 s{sup -1}). Combined together, our results provide a detailed and consistent picture of the reaction mechanism of this highly interesting enzyme at the atomic level.

  2. Modelling LARES temperature distribution and thermal drag II: Numerical computation of current-epoch thermal forces

    NASA Astrophysics Data System (ADS)

    Brooks, Jason W.; Matzner, Richard

    2016-07-01

    The LARES satellite is a laser-ranged space experiment to contribute to geophysics observation, and to measure the general relativistic Lense-Thirring effect. LARES consists of a solid tungsten alloy sphere, into which 92 fused-silica Cube Corner Reflectors (CCRs) are set in colatitude circles ("rows"). During its first four months in orbit it was observed to undergo an anomalous along-track orbital acceleration of approximately -0.4 pm/s2 (pm: = picometer). The first paper in this series (Eur. Phys. J. Plus 130, 206 (2015) - Paper I) computed the thermally induced along-track "thermal drag" on the LARES satellite during the first 126 days after launch. The results there suggest that the IR absorbance α and emissivity ɛ of the CCRs equal 0.60, a possible value for silica with slight surface contamination subjected to the space environment. Paper I computed an average thermal drag acceleration of -0.36 pm/s2 for a 120-day period starting with the 7th day after launch. The heating and the resultant along-track acceleration depend on the plane of the orbit, the sun position, and in particular on the occurrence of eclipses, all of which are functions of time. Thus we compute the thermal drag for specific days. The satellite is heated from two sources: sunlight and Earth's infrared (IR) radiation. Paper I worked in the fast-spin regime, where CCRs with the same colatitude can be taken to have the same temperature. Further, since all temperature variations (temporal or spatial) were small in this regime, Paper I linearized the Stefan-Boltzmann law and performed a Fourier series analysis. However, the spin rate of the satellite is expected currently ( ≈ day 1500) to be slow, of order ≈ 5 /orbit, so the "fast-spin equal-temperatures in a row" assumption is suspect. In this paper, which considers epochs up to 1580 days after launch, we do not linearize and we use direct numerical integration instead of Fourier methods. In addition to the along-track drag, this code

  3. Cosmic reionization on computers. II. Reionization history and its back-reaction on early galaxies

    SciTech Connect

    Gnedin, Nickolay Y.; Kaurov, Alexander A. E-mail: kaurov@uchicago.edu

    2014-09-20

    We compare the results from several sets of cosmological simulations of cosmic reionization, produced under the Cosmic Reionization On Computers project, with existing observational data on the high-redshift Lyα forest and the abundance of Lyα emitters. We find good consistency with the observational measurements and previous simulation work. By virtue of having several independent realizations for each set of numerical parameters, we are able to explore the effect of cosmic variance on observable quantities. One unexpected conclusion we are forced into is that cosmic variance is unusually large at z > 6, with both our simulations and, most likely, observational measurements still not fully converged for even such basic quantities as the average Gunn-Peterson optical depth or the volume-weighted neutral fraction. We also find that reionization has little effect on the early galaxies or on global cosmic star formation history, because galaxies whose gas content is affected by photoionization contain no molecular (i.e., star-forming) gas in the first place. In particular, measurements of the faint end of the galaxy luminosity function by the James Webb Space Telescope are unlikely to provide a useful constraint on reionization.

  4. SIMMER-II: A computer program for LMFBR disrupted core analysis

    SciTech Connect

    Bohl, W.R.; Luck, L.B.

    1990-06-01

    SIMMER-2 (Version 12) is a computer program to predict the coupled neutronic and fluid-dynamics behavior of liquid-metal fast reactors during core-disruptive accident transients. The modeling philosophy is based on the use of general, but approximate, physics to represent interactions of accident phenomena and regimes rather than a detailed representation of specialized situations. Reactor neutronic behavior is predicted by solving space (r,z), energy, and time-dependent neutron conservation equations (discrete ordinates transport or diffusion). The neutronics and the fluid dynamics are coupled via temperature- and background-dependent cross sections and the reactor power distribution. The fluid-dynamics calculation solves multicomponent, multiphase, multifield equations for mass, momentum, and energy conservation in (r,z) or (x,y) geometry. A structure field with nine density and five energy components; a liquid field with eight density and six energy components; and a vapor field with six density and on energy component are coupled by exchange functions representing a modified-dispersed flow regime with a zero-dimensional intra-cell structure model.

  5. Computational approach to analyze isolated ssDNA aptamers against angiotensin II.

    PubMed

    Heiat, Mohammad; Najafi, Ali; Ranjbar, Reza; Latifi, Ali Mohammad; Rasaee, Mohammad Javad

    2016-07-20

    Aptamers are oligonucleotides with highly structured molecules that can bind to their targets through specific 3-D conformation. Commonly, not all the nucleotides such as primer binding fixed region and some other sequences are vital for aptamers folding and interaction. Elimination of unnecessary regions needs trustworthy prediction tools to reduce experimental efforts and errors. Here we introduced a manipulated in-silico approach to predict the 3-D structure of aptamers and their target interactions. To design an approach for computational analysis of isolated ssDNA aptamers (FLC112, FLC125 and their truncated core region including CRC112 and CRC125), their secondary and tertiary structures were modeled by Mfold and RNA composer respectively. Output PDB files were modified from RNA to DNA in the discovery studio visualizer software. Using ZDOCK server, the aptamer-target interactions were predicted. Finally, the interaction scores were compared with the experimental results. In-silico interaction scores and the experimental outcomes were in the same descending arrangement of FLC112>CRC125>CRC112>FLC125 with similar intensity. The consistent results of innovative in-silico method with experimental outputs, affirmed that the present method may be a reliable approach. Also, it showed that the exact in-silico predictions can be utilized as a credible reference to find aptameric fragments binding potency. PMID:27188956

  6. Cosmic Reionization on Computers. II. Reionization History and Its Back-reaction on Early Galaxies

    NASA Astrophysics Data System (ADS)

    Gnedin, Nickolay Y.; Kaurov, Alexander A.

    2014-09-01

    We compare the results from several sets of cosmological simulations of cosmic reionization, produced under the Cosmic Reionization On Computers project, with existing observational data on the high-redshift Lyα forest and the abundance of Lyα emitters. We find good consistency with the observational measurements and previous simulation work. By virtue of having several independent realizations for each set of numerical parameters, we are able to explore the effect of cosmic variance on observable quantities. One unexpected conclusion we are forced into is that cosmic variance is unusually large at z > 6, with both our simulations and, most likely, observational measurements still not fully converged for even such basic quantities as the average Gunn-Peterson optical depth or the volume-weighted neutral fraction. We also find that reionization has little effect on the early galaxies or on global cosmic star formation history, because galaxies whose gas content is affected by photoionization contain no molecular (i.e., star-forming) gas in the first place. In particular, measurements of the faint end of the galaxy luminosity function by the James Webb Space Telescope are unlikely to provide a useful constraint on reionization.

  7. Large-scale computer-generated absorption holograms of 3D objects: II. Practical methodology

    NASA Astrophysics Data System (ADS)

    Phillips, Nicholas J.; Cameron, Colin D.; Dodd, Adrian K.; Payne, Douglas A.; Sheerin, David T.; Slinger, Christopher W.

    1999-03-01

    As a support to the advances in theoretical understanding and computational methods, we describe a new laser plotter technique that enables, in principle, an unlimited size of pixel array to be plotted efficiently with a rigorous estimate of duration of the plot run time. Developments in laser plotter design are presented that allow the formation of pixellated holographic structures of high precision (c. 1 - 10 micron pixel dia.) with an accompanying high pixel count (e.g. at least up to, and beyond, 104 per side within a square array). The case of absorption holograms offers an easy route to a good quality result. We can then exploit the many tricks of amplitude holography borrowed from lithographic and holographic experience using ultra-fine grain silver halide materials. The problem of exposure quantization and linearization is addressed in a pragmatic fashion. The central issue of why such holograms can tolerate intrinsic diffraction artifacts within each pixel is considered along with the exposure level quantization -- it is difficult to print individual pixels within which the optical density is clinically uniform. We cannot over-estimate the reliability difficulties that can arise in a system designed to print massive arrays of pixels in a serial fashion. The electronic testing involved has to be associated with error-free repeatability and high accompanying switching speeds. This may look easy but it is the major issue that distinguishes serially printed digital holography from the simple one-step parallel process of forming the ordinary hologram.

  8. Analysis of BIOMOVS II Uranium Mill Tailings scenario 1.07 with the RESRAD computer code

    SciTech Connect

    Gnanapragasam, E.K.; Yu, C.

    1997-08-01

    The residual radioactive material guidelines (RESRAD) computer code developed at Argonne National Laboratory was selected for participation in the model intercomparison test scenario, version 1.07, conducted by the Uranium Mill Tailings Working Group in the second phase of the international Biospheric Model Validation Study. The RESRAD code was enhanced to provide an output attributing radiological dose to the nuclide at the point of exposure, in addition to the existing output attributing radiological dose to the nuclide in the contaminated zone. A conceptual model to account for off-site accumulation following atmospheric deposition was developed and showed the importance of considering this process for this off-site scenario. The RESRAD predictions for the atmospheric release compared well with most of the other models. The peak and steady-state doses and concentrations predicted by RESRAD for the groundwater release also agreed well with most of the other models participating in the study; however, the RESRAD plots shows a later breakthrough time and sharp changes compared with the plots of the predictions of other models. These differences were due to differences in the formulation for the retardation factor and to not considering the effects of longitudinal dispersion.

  9. Comparison of chemical and thermal protein denaturation by combination of computational and experimental approaches. II

    NASA Astrophysics Data System (ADS)

    Wang, Qian; Christiansen, Alexander; Samiotakis, Antonios; Wittung-Stafshede, Pernilla; Cheung, Margaret S.

    2011-11-01

    Chemical and thermal denaturation methods have been widely used to investigate folding processes of proteins in vitro. However, a molecular understanding of the relationship between these two perturbation methods is lacking. Here, we combined computational and experimental approaches to investigate denaturing effects on three structurally different proteins. We derived a linear relationship between thermal denaturation at temperature Tb and chemical denaturation at another temperature Tu using the stability change of a protein (ΔG). For this, we related the dependence of ΔG on temperature, in the Gibbs-Helmholtz equation, to that of ΔG on urea concentration in the linear extrapolation method, assuming that there is a temperature pair from the urea (Tu) and the aqueous (Tb) ensembles that produces the same protein structures. We tested this relationship on apoazurin, cytochrome c, and apoflavodoxin using coarse-grained molecular simulations. We found a linear correlation between the temperature for a particular structural ensemble in the absence of urea, Tb, and the temperature of the same structural ensemble at a specific urea concentration, Tu. The in silico results agreed with in vitro far-UV circular dichroism data on apoazurin and cytochrome c. We conclude that chemical and thermal unfolding processes correlate in terms of thermodynamics and structural ensembles at most conditions; however, deviations were found at high concentrations of denaturant.

  10. Craniofacial skeletal measurements based on computed tomography: Part II. Normal values and growth trends.

    PubMed

    Waitzman, A A; Posnick, J C; Armstrong, D C; Pron, G E

    1992-03-01

    Current diagnosis and surgical correction of craniofacial anomalies would benefit from accurate quantitative and standardized points of reference. A retrospective study was undertaken to define normal values for a series of craniofacial measurements and to evaluate the growth patterns of the craniofacial complex through axial computed tomography (CT). Fifteen measurements were taken from 542 CT scan series of skeletally normal subjects. The measurement values were then divided into 1-year age categories from 1 to 17 years, and into four age groups for those under 1 year of age. The normal range and growth pattern of measurement values for the cranial vault, orbital region, and upper midface are presented. The overall size of the cranio-orbito-zygomatic skeleton reaches more than 85 percent of adult size by age 5 years. The cranial vault grows rapidly in the first year of life but growth levels off early. The upper midface grows at a slower rate in infancy, but continues to grow later in childhood and early adolescence. Knowledge of the differential growth patterns and normal measurement values in the craniofacial region will help improve diagnostic accuracy, staging of reconstruction, precision of corrective surgery, and follow-up of patients. PMID:1571345

  11. Stray light in cone beam optical computed tomography: II. Reduction using a convergent light source

    NASA Astrophysics Data System (ADS)

    Dekker, Kurtis H.; Battista, Jerry J.; Jordan, Kevin J.

    2016-04-01

    Optical cone beam computed tomography (CBCT) using a broad beam and CCD camera is a fast method for densitometry of 3D optical gel dosimeters. However, diffuse light sources introduce considerable stray light into the imaging system, leading to underestimation of attenuation coefficients and non-uniformities in CT images unless corrections are applied to each projection image. In this study, the light source of a commercial optical CT scanner is replaced with a convergent cone beam source consisting of almost exclusively image forming primary rays. The convergent source is achieved using a small isotropic source and a Fresnel lens. To characterize stray light effects, full-field cone beam CT imaging is compared to fan beam CT (FBCT) using a 1 cm high fan beam aperture centered on the optic axis of the system. Attenuating liquids are scanned within a large 96 mm diameter uniform phantom and in a small 13.5 mm diameter finger phantom. For the uniform phantom, cone and fan beam CT attenuation coefficients agree within a maximum deviation of (1  ±  2)% between mean values over a wide range from 0.036 to 0.43 cm-1. For the finger phantom, agreement is found with a maximum deviation of (4  ±  2)% between mean values over a range of 0.1-0.47 cm-1. With the convergent source, artifacts associated with refractive index mismatch and vessel optical features are more pronounced. Further optimization of the source size to achieve a balance between quantitative accuracy and artifact reduction should enable practical, accurate 3D dosimetry, avoiding time consuming 3D scatter measurements.

  12. Stray light in cone beam optical computed tomography: II. Reduction using a convergent light source.

    PubMed

    Dekker, Kurtis H; Battista, Jerry J; Jordan, Kevin J

    2016-04-01

    Optical cone beam computed tomography (CBCT) using a broad beam and CCD camera is a fast method for densitometry of 3D optical gel dosimeters. However, diffuse light sources introduce considerable stray light into the imaging system, leading to underestimation of attenuation coefficients and non-uniformities in CT images unless corrections are applied to each projection image. In this study, the light source of a commercial optical CT scanner is replaced with a convergent cone beam source consisting of almost exclusively image forming primary rays. The convergent source is achieved using a small isotropic source and a Fresnel lens. To characterize stray light effects, full-field cone beam CT imaging is compared to fan beam CT (FBCT) using a 1 cm high fan beam aperture centered on the optic axis of the system. Attenuating liquids are scanned within a large 96 mm diameter uniform phantom and in a small 13.5 mm diameter finger phantom. For the uniform phantom, cone and fan beam CT attenuation coefficients agree within a maximum deviation of (1  ±  2)% between mean values over a wide range from 0.036 to 0.43 cm(-1). For the finger phantom, agreement is found with a maximum deviation of (4  ±  2)% between mean values over a range of 0.1-0.47 cm(-1). With the convergent source, artifacts associated with refractive index mismatch and vessel optical features are more pronounced. Further optimization of the source size to achieve a balance between quantitative accuracy and artifact reduction should enable practical, accurate 3D dosimetry, avoiding time consuming 3D scatter measurements. PMID:26988107

  13. Web-based computational chemistry education with CHARMMing II: Coarse-grained protein folding.

    PubMed

    Pickard, Frank C; Miller, Benjamin T; Schalk, Vinushka; Lerner, Michael G; Woodcock, H Lee; Brooks, Bernard R

    2014-07-01

    A lesson utilizing a coarse-grained (CG) Gō-like model has been implemented into the CHARMM INterface and Graphics (CHARMMing) web portal (www.charmming.org) to the Chemistry at HARvard Macromolecular Mechanics (CHARMM) molecular simulation package. While widely used to model various biophysical processes, such as protein folding and aggregation, CG models can also serve as an educational tool because they can provide qualitative descriptions of complex biophysical phenomena for a relatively cheap computational cost. As a proof of concept, this lesson demonstrates the construction of a CG model of a small globular protein, its simulation via Langevin dynamics, and the analysis of the resulting data. This lesson makes connections between modern molecular simulation techniques and topics commonly presented in an advanced undergraduate lecture on physical chemistry. It culminates in a straightforward analysis of a short dynamics trajectory of a small fast folding globular protein; we briefly describe the thermodynamic properties that can be calculated from this analysis. The assumptions inherent in the model and the data analysis are laid out in a clear, concise manner, and the techniques used are consistent with those employed by specialists in the field of CG modeling. One of the major tasks in building the Gō-like model is determining the relative strength of the nonbonded interactions between coarse-grained sites. New functionality has been added to CHARMMing to facilitate this process. The implementation of these features into CHARMMing helps automate many of the tedious aspects of constructing a CG Gō model. The CG model builder and its accompanying lesson should be a valuable tool to chemistry students, teachers, and modelers in the field. PMID:25058338

  14. Web-Based Computational Chemistry Education with CHARMMing II: Coarse-Grained Protein Folding

    PubMed Central

    Schalk, Vinushka; Lerner, Michael G.; Woodcock, H. Lee; Brooks, Bernard R.

    2014-01-01

    A lesson utilizing a coarse-grained (CG) G-like model has been implemented into the CHARMM INterface and Graphics (CHARMMing) web portal (www.charmming.org) to the Chemistry at HARvard Macromolecular Mechanics (CHARMM) molecular simulation package. While widely used to model various biophysical processes, such as protein folding and aggregation, CG models can also serve as an educational tool because they can provide qualitative descriptions of complex biophysical phenomena for a relatively cheap computational cost. As a proof of concept, this lesson demonstrates the construction of a CG model of a small globular protein, its simulation via Langevin dynamics, and the analysis of the resulting data. This lesson makes connections between modern molecular simulation techniques and topics commonly presented in an advanced undergraduate lecture on physical chemistry. It culminates in a straightforward analysis of a short dynamics trajectory of a small fast folding globular protein; we briefly describe the thermodynamic properties that can be calculated from this analysis. The assumptions inherent in the model and the data analysis are laid out in a clear, concise manner, and the techniques used are consistent with those employed by specialists in the field of CG modeling. One of the major tasks in building the G-like model is determining the relative strength of the nonbonded interactions between coarse-grained sites. New functionality has been added to CHARMMing to facilitate this process. The implementation of these features into CHARMMing helps automate many of the tedious aspects of constructing a CG G model. The CG model builder and its accompanying lesson should be a valuable tool to chemistry students, teachers, and modelers in the field. PMID:25058338

  15. A computer simulation study of natural silicate melts. Part II: High pressure properties

    NASA Astrophysics Data System (ADS)

    Guillot, Bertrand; Sator, Nicolas

    2007-09-01

    The thermodynamic, structural and transport properties of natural silicate melts under pressure are investigated by molecular dynamics simulation with the help of a force field recently introduced by us [Guillot B. and Sator N. (2007) A computer simulation study of natural silicate melts. Part I: low pressure properties. Geochim. Cosmochim. Acta71, 1249-1265]. It is shown that the simulation reproduces accurately the bulk moduli of a large variety of silicate liquids as evaluated from ultrasonic studies. The equations of state (EOS) of the simulated melts are in good agreement with the density data on mid-ocean ridge basalt, komatiite, peridotite and fayalite as obtained either by sink/float experiments or by shock-wave compression. From the structural point of view it is shown that the population of [5]Al and [6]Al species increases rapidly upon initial compression (0-50 kbar) whereas for Si these highly coordinated species are found in a significant abundance (>5%) only above ˜50 kbar for [5]Si and ˜100-150 kbar for [6]Si. This increase of the coordination of network formers is not the only response of the melt structure to the densification: there is also a large redistribution of the T-O-T (T = Si, Al) bond angles with the pressure and noticeably upon initial compression in rhyolitic and basaltic liquids. Furthermore, a detailed analysis of the population of bridging oxygens (BO) and nonbridging oxygens (NBO) points out that the polymerization of the melt generally increases when the pressure increases, the magnitude of this polymerization enhancement being all the more important that the melt is depolymerized at low pressure. The role of triclusters (threefold coordinated oxygens to network former cations) is particularly emphasized in acidic and basaltic liquids. The pressure-induced redistribution of the oxygen atoms through the melt structure is also stressed. Finally, the simulation predicts a nonmonotonic behavior of the diffusivity of network former

  16. Exemplary Projects. Mathematics-Science, Computer Learning and Foreign Languages. A Collection of Projects Funded through Title II of The Education for Economic Security Act.

    ERIC Educational Resources Information Center

    Department of Education, Washington, DC.

    This document is a collection of over 80 exemplary project summaries from projects funded in 39 states and the District of Columbia through Title II of the Education for Economic Security Act. The subject areas covered by these projects are limited to mathematics, science, foreign language, and computer learning. Each summary includes a…

  17. Response to a field of the D = 3 Ising spin glass with Janus and JanusII dedicated computers

    NASA Astrophysics Data System (ADS)

    Seoane, Beatriz; Janus Collaboration Collaboration

    Using the Janus dedicated computer, and its new generation JanusII, we study the linear response to a field of the Edwards-Anderson model for times that cover twelve orders of magnitude. The fluctuation-dissipation relations are investigated for several values of tw. We observe that the violations of the fluctuation-dissipation theorem can be directly related to the P (q) measured in equilibrium at finite sizes, although a simple statics-dynamics dictionary L <--> ξ (tw) is not enough to account for the behavior at large times. We show that the equivalence can be easily restored by taking into account the growth of ξ (t +tw) . Interestingly, experimental measurements of the spin glass correlation length rely precisely on the response of a spin glass to a field, although a direct relation between the measured object and the real ξ has never been established. In this work, we mimic the experimental protocol with Janus data, which lets us relate the experimental ξ with the length extracted from the spatial correlation function. These results allow us for the first time to make a quantitative comparison between experiments and simulations, finding a surprising good agreement with measurements in superspin glasses. This project has received funding from the European Union's Horizon 2020 research and innovation programme under the Marie Sklodowska-Curie grant agreement No. 654971, the ERC grant CRIPHERASY (no. 247328) and from the MINECO(Spain) (No. FIS2012-35719-C02).

  18. Development of X-ray computed tomography inspection facility for the H-II solid rocket boosters

    NASA Astrophysics Data System (ADS)

    Sasaki, M.; Fujita, T.; Fukushima, Y.; Shimizu, M.; Itoh, S.; Satoh, A.; Miyamoto, H.

    The National Space Development Agency of Japan (NASDA) initiated the development of an X-ray computed tomography (CT) equipment for the H-II solid rocket boosters (SRBs) in 1987 for the purpose of minimizing inspection time and achieving high cost-effectiveness. The CT facility has been completed in Jan. 1991 in Tanegashima Space Center for the inspection of the SRBs transported from the manufacturer's factory to the launch site. It was first applied to the qualification model SRB from Feb. to Apr. in 1991. Through the CT inspection of the SRB, it has been confirmed that inspection time decreased significantly compared with the X-ray radiography method and that even an unskilled inspector could find various defects. As a result, the establishment of a new reliable inspection method for the SRB has been verified. In this paper, the following are discussed: (1) the defect detectability of the CT equipment using a dummy SRB with various artificial defects, (2) the performance comparison between the CT method and the X-ray radiography method, (3) the reliability of the CT equipment, and (4) the radiation shield design of the nondestructive test building.

  19. A constant ST segment elevation in leads II, III, AVF: An electrocardiographic, echocardiographic, clinical, exercise test, laboratory and multi-slice computed tomography angiographic study.

    PubMed

    Kalinauskiene, Egle; Balnyte, Ruta; Naudziunas, Albinas

    2016-01-01

    A constant ST-elevation was more often described in precordial leads. We presented it in leads II, III, AVF in 16 consecutive patients seeking to establish a link between it and clinical, laboratory, echocardiography, exercise test, and multi-slice computed tomography angiography data. Main complaint of these obese middle-age men was angina pectoris (68.75%). They usually had hypertension, dyslipidemia, concentric left ventricular hypertrophy and non-pathological exercise test. Coronary stenosis >50% was only in one case (6.25%). Despite the typical pain and risk factors, the constant ST-elevation in leads II, III, AVF usually was not associated with coronary stenosis. PMID:27212143

  20. Computational analysis of the MCoTI-II plant defence knottin reveals a novel intermediate conformation that facilitates trypsin binding.

    PubMed

    Jones, Peter M; George, Anthony M

    2016-01-01

    MCoTI-I and II are plant defence proteins, potent trypsin inhibitors from the bitter gourd Momordica cochinchinensis. They are members of the Knottin Family, which display exceptional stability due to unique topology comprising three interlocked disulfide bridges. Knottins show promise as scaffolds for new drug development. A crystal structure of trypsin-bound MCoTI-II suggested that loop 1, which engages the trypsin active site, would show decreased dynamics in the bound state, an inference at odds with an NMR analysis of MCoTI-I, which revealed increased dynamics of loop 1 in the presence of trypsin. To investigate this question, we performed unrestrained MD simulations of trypsin-bound and free MCoTI-II. This analysis found that loop 1 of MCoTI-II is not more dynamic in the trypsin-bound state than in the free state. However, it revealed an intermediate conformation, transitional between the free and bound MCoTI-II states. The data suggest that MCoTI-II binding involves a process in which initial interaction with trypsin induces transitions between the free and intermediate conformations, and fluctuations between these states account for the increase in dynamics of loop 1 observed for trypsin-bound MCoTI-I. The MD analysis thus revealed new aspects of the inhibitors' dynamics that may be of utility in drug design. PMID:26975976

  1. Computational analysis of the MCoTI-II plant defence knottin reveals a novel intermediate conformation that facilitates trypsin binding

    PubMed Central

    Jones, Peter M.; George, Anthony M.

    2016-01-01

    MCoTI-I and II are plant defence proteins, potent trypsin inhibitors from the bitter gourd Momordica cochinchinensis. They are members of the Knottin Family, which display exceptional stability due to unique topology comprising three interlocked disulfide bridges. Knottins show promise as scaffolds for new drug development. A crystal structure of trypsin-bound MCoTI-II suggested that loop 1, which engages the trypsin active site, would show decreased dynamics in the bound state, an inference at odds with an NMR analysis of MCoTI-I, which revealed increased dynamics of loop 1 in the presence of trypsin. To investigate this question, we performed unrestrained MD simulations of trypsin-bound and free MCoTI-II. This analysis found that loop 1 of MCoTI-II is not more dynamic in the trypsin-bound state than in the free state. However, it revealed an intermediate conformation, transitional between the free and bound MCoTI-II states. The data suggest that MCoTI-II binding involves a process in which initial interaction with trypsin induces transitions between the free and intermediate conformations, and fluctuations between these states account for the increase in dynamics of loop 1 observed for trypsin-bound MCoTI-I. The MD analysis thus revealed new aspects of the inhibitors’ dynamics that may be of utility in drug design. PMID:26975976

  2. Comparison of interradicular distances and cortical bone thickness in Thai patients with Class I and Class II skeletal patterns using cone-beam computed tomography

    PubMed Central

    Khumsarn, Nattida; Patanaporn, Virush; Jotikasthira, Dhirawat

    2016-01-01

    Purpose This study evaluated and compared interradicular distances and cortical bone thickness in Thai patients with Class I and Class II skeletal patterns, using cone-beam computed tomography (CBCT). Materials and Methods Pretreatment CBCT images of 24 Thai orthodontic patients with Class I and Class II skeletal patterns were included in the study. Three measurements were chosen for investigation: the mesiodistal distance between the roots, the width of the buccolingual alveolar process, and buccal cortical bone thickness. All distances were recorded at five different levels from the cementoenamel junction (CEJ). Descriptive statistical analysis and t-tests were performed, with the significance level for all tests set at p<0.05. Results Patients with a Class II skeletal pattern showed significantly greater maxillary mesiodistal distances (between the first and second premolars) and widths of the buccolingual alveolar process (between the first and second molars) than Class I skeletal pattern patients at 10 mm above the CEJ. The maxillary buccal cortical bone thicknesses between the second premolar and first molar at 8 mm above the CEJ in Class II patients were likewise significantly greater than in Class I patients. Patients with a Class I skeletal pattern showed significantly wider mandibular buccolingual alveolar processes than did Class II patients (between the first and second molars) at 4, 6, and 8 mm below the CEJ. Conclusion In both the maxilla and mandible, the mesiodistal distances, the width of the buccolingual alveolar process, and buccal cortical bone thickness tended to increase from the CEJ to the apex in both Class I and Class II skeletal patterns. PMID:27358819

  3. Pilot Studies of In-Course Assessment for a Revised Medical Curriculum: II. Computer-Based, Individual.

    ERIC Educational Resources Information Center

    Miller, Andrew P.; Haden, Patricia; Schwartz, Peter L.; Loten, Ernest G.

    1997-01-01

    A study investigated a computer-based testing method in an anatomic pathology course within a new, modular, systems-oriented medical curriculum at the University of Otago (New Zealand). Students (n=193) completed five biweekly criterion-referenced, computer-based quizzes incorporating digitized photographs and varied question formats. Results…

  4. Experimental and Computational Evidence for the Reduction Mechanisms of Aromatic N-oxides by Aqueous Fe(II)-Tiron Complex.

    PubMed

    Chen, Yiling; Dong, Hao; Zhang, Huichun

    2016-01-01

    A combined experimental-theoretical approach was taken to elucidate the reduction mechanisms of five representative aromatic N-oxides (ANOs) by Fe(II)-tiron complex and to identify the rate-limiting step. Based on the possible types of complexes formed with the reductant, three groups of ANOs were studied: type I refers to those forming 5-membered ring complexes through the N and O atoms on the side chain; type II refers to those forming 6-membered ring complexes through the N-oxide O atom and the O atom on the side chain; and type III refers to complexation through the N-oxide O atom only. Density functional theory calculations suggested that the elementary reactions, including protonation, N-O bond cleavage, and the second electron transfer processes, are barrierless, indicating that the first electron transfer is rate-limiting. Consistent with the theoretical results, the experimental solvent isotope effect, KIEH, for the reduction of quinoline N-oxide (a type III ANO) was obtained to be 1.072 ± 0.025, suggesting protonation was not involved in the rate-limiting step. The measured nitrogen kinetic isotope effect, KIEN, for the reduction of pyridine N-oxide (a type III ANO) (1.022 ± 0.006) is in good agreement with the calculated KIEN for its first electron transfer (1.011-1.028), confirming that the first electron transfer is rate-limiting. Electrochemical cell experiments demonstrated that the electron transfer process can be facilitated significantly by type I complexation with FeL2(6-) (1:2 Fe(II)-tiron complex), to some extent by type II complexation with free Fe(II), but not by weak type III complexation. PMID:26636617

  5. Tuning the Electronic Structure of Fe(II) Polypyridines via Donor Atom and Ligand Scaffold Modifications: A Computational Study.

    PubMed

    Bowman, David N; Bondarev, Alexey; Mukherjee, Sriparna; Jakubikova, Elena

    2015-09-01

    Fe(II) polypyridines are an important class of pseudo-octahedral metal complexes known for their potential applications in molecular electronic switches, data storage and display devices, sensors, and dye-sensitized solar cells. Fe(II) polypyridines have a d(6) electronic configuration and pseudo-octahedral geometry and can therefore possess either a high-spin (quintet) or a low-spin (singlet) ground state. In this study, we investigate a series of complexes based on [Fe(tpy)2](2+) (tpy = 2,2';6',2″-terpyridine) and [Fe(dcpp)2](2+) (dcpp = 2,6-bis(2-carboxypyridyl)pyridine). The ligand field strength in these complexes is systematically tuned by replacing the central pyridine with five-membered (N-heterocyclic carbene, pyrrole, furan) or six-membered (aryl, thiazine-1,1-dioxide, 4-pyrone) moieties. To determine the impact of ligand substitutions on the relative energies of metal-centered states, the singlet, triplet, and quintet states of the Fe(II) complexes were optimized in water (PCM) using density functional theory at the B3LYP+D2 level with 6-311G* (nonmetals) and SDD (Fe) basis sets. It was found that the dcpp ligand scaffold allows for a more ideal octahedral coordination environment in comparison to the tpy ligand scaffold. The presence of six-membered central rings also allows for a more ideally octahedral coordination environment relative to five-membered central rings, regardless of the ligand scaffold. We find that the ligand field strength in the Fe(II) polypyridines can be tuned by altering the donor atom identity, with C donor atoms providing the strongest ligand field. PMID:26295275

  6. Detection of Type II Endoleak After Endovascular Aortic Repair: Comparison Between Magnetic Resonance Angiography and Blood-Pool Contrast Agent and Dual-Phase Computed Tomography Angiography

    SciTech Connect

    Wieners, Gero; Meyer, Frank; Halloul, Zuhir; Peters, Nils; Ruehl, Ricarda; Dudeck, Oliver; Tautenhahn, Joerg; Ricke, Jens; Pech, Maciej

    2010-12-15

    PurposeThis prospective study was designed to assess the diagnostic value of magnetic resonance angiography (MRA) with blood-pool contrast agent (gadofosveset) in the detection of type-II endoleak after endovascular aortic repair (EVAR).MethodsThirty-two patients with aortic aneurysms who had undergone EVAR were included in this study. All patients were examined by dual-phase computed tomography angiography (CTA) as well as MRA with gadofosveset in the first-pass and steady-state phases. Two independent readers evaluated the images of CTA and MRA in terms of endoleak type II, feeding vessel, and image quality.ResultsMedian follow-up-time after EVAR was 22 months (range 4 to 59). Endoleak type II was detected by CTA in 12 of 32 patients (37.5%); MRA detected endoleak in all of these patients as well as in another 9 patients (n = 21, 65.6%), of whom the endoleaks in 6 patients showed an increasing diameter. Most endoleaks were detected in the steady-state phase (n = 14). The decrease in diameter of the aneurysmal sac was significantly greater in the patients without a visible endoleak that was visible on MRA (P = 0.004). In the overall estimation of diagnostic accuracy, MRA was judged superior to CTA in 66% of all examinations.ConclusionMRA with gadofosveset appeared superior to CTA, and has higher diagnostic accuracy, in the detection of endoleak after EVAR.

  7. Recent Advances in Photonic Devices for Optical Computing and the Role of Nonlinear Optics-Part II

    NASA Technical Reports Server (NTRS)

    Abdeldayem, Hossin; Frazier, Donald O.; Witherow, William K.; Banks, Curtis E.; Paley, Mark S.

    2007-01-01

    The twentieth century has been the era of semiconductor materials and electronic technology while this millennium is expected to be the age of photonic materials and all-optical technology. Optical technology has led to countless optical devices that have become indispensable in our daily lives in storage area networks, parallel processing, optical switches, all-optical data networks, holographic storage devices, and biometric devices at airports. This chapters intends to bring some awareness to the state-of-the-art of optical technologies, which have potential for optical computing and demonstrate the role of nonlinear optics in many of these components. Our intent, in this Chapter, is to present an overview of the current status of optical computing, and a brief evaluation of the recent advances and performance of the following key components necessary to build an optical computing system: all-optical logic gates, adders, optical processors, optical storage, holographic storage, optical interconnects, spatial light modulators and optical materials.

  8. A geometric optics method for high-frequency electromagnetic fields computations near fold caustics--Part II. The energy

    NASA Astrophysics Data System (ADS)

    Benamou, J.-D.; Lafitte, O.; Solliec, I.; Sentis, R.

    2004-05-01

    We present the computation of the amplitudes needed to evaluate the energy deposited by the laser wave in a plasma when a fold caustic forms. We first recall the Eulerian method designed in Benamou et al. (J. Comput. Appl. Math. 156 (2003) 93) to compute the caustic location and the phases associated to the two ray branches on its illuminated side. We then turn to the computation of the amplitudes needed to evaluate the energy. We use the classical geometrical form of the amplitudes to avoid the blow up problem at the caustic. As our proposed method is Eulerian we have to consider transport equations for these geometrical quantities where the advection field depends on the ray flow. The associated vector field structurally vanishes like the square root of the distance to the caustic when approaching the caustic. This introduces an additional difficulty as traditional finite difference scheme do not retain their accuracy for such advection fields. We propose a new scheme which remains of order 1 at the caustic and present a partial theoretical analysis as well as a numerical validation. We also test the capability of our Eulerian geometrical algorithm to produce numerical solution of the Helmholtz equation and attempt to check their frequency asymptotic accuracy.

  9. Feasibility Study for a Remote Terminal Central Computing Facility Serving School and College Institutions. Volume II, Preliminary Specifications.

    ERIC Educational Resources Information Center

    International Business Machines Corp., White Plains, NY.

    Preliminary specifications of major equipment and programing systems characteristics for a remote terminal central computing facility serving 25-75 secondary schools are presented. Estimation techniques developed in a previous feasibility study were used to delineate workload demands for four model regions with different numbers of institutions…

  10. Teaching Inorganic Photophysics and Photochemistry with Three Ruthenium(II) Polypyridyl Complexes: A Computer-Based Exercise

    ERIC Educational Resources Information Center

    Garino, Claudio; Terenzi, Alessio; Barone, Giampaolo; Salassa, Luca

    2016-01-01

    Among computational methods, DFT (density functional theory) and TD-DFT (time-dependent DFT) are widely used in research to describe, "inter alia," the optical properties of transition metal complexes. Inorganic/physical chemistry courses for undergraduate students treat such methods, but quite often only from the theoretical point of…

  11. Development and Implementation of a Computer Model for Student Management: Phases I and II. Interim Report, April 1977-December 1977.

    ERIC Educational Resources Information Center

    Kaskowitz, David; Suppes, Patrick

    Results are described for the first two phases of a study to develop and evaluate models of student progress in a technical training course being offered in a computer managed instructional environment at Lowry Air Force Base, Colorado. Several categories of models were developed in Phase I and defined by model type and by the type of variables…

  12. Heterogeneous Reduction Pathways for Hg(II) Species on Dry Aerosols: A First-Principles Computational Study.

    PubMed

    Tacey, Sean A; Xu, Lang; Mavrikakis, Manos; Schauer, James J

    2016-04-01

    The atmospheric lifetime of mercury is greatly impacted by redox chemistry resulting from the high deposition rate of reactive mercury (Hg(II)) compared to elemental mercury (Hg(0)). Recent laboratory and field studies have observed the reduction of Hg(II), but the chemical mechanism for this reaction has not been identified. Recent experimental work has shown that the reduction reaction is heterogeneous and can occur on iron and sodium chloride aerosol surfaces. This study explores the use of density functional theory calculations to discern the reduction pathways of HgCl2, HgBr2, Hg(NO3)2, and HgSO4 on clean Fe(110), NaCl(100), and NaCl(111)(Na) surfaces. Potential energy surfaces were prepared for the various reduction pathways, indicating that the reduction pathway leading to the production of gas-phase elemental mercury is highly favorable on Fe(110) and NaCl(111)(Na). Moreover, the Fe(110) surface requires an external energy source of ∼0.5 eV to desorb the reduced mercury, whereas the NaCl(111)(Na) surface requires no energy input. The results indicate that a number of mercury species can be reduced on metallic iron and sodium chloride surfaces, which are known aerosol components, and that a photochemical reaction involving the aerosol surface is likely needed for the reaction to be catalytic. PMID:27014805

  13. 3-D components of a biological neural network visualized in computer generated imagery. II - Macular neural network organization

    NASA Technical Reports Server (NTRS)

    Ross, Muriel D.; Meyer, Glenn; Lam, Tony; Cutler, Lynn; Vaziri, Parshaw

    1990-01-01

    Computer-assisted reconstructions of small parts of the macular neural network show how the nerve terminals and receptive fields are organized in 3-dimensional space. This biological neural network is anatomically organized for parallel distributed processing of information. Processing appears to be more complex than in computer-based neural network, because spatiotemporal factors figure into synaptic weighting. Serial reconstruction data show anatomical arrangements which suggest that (1) assemblies of cells analyze and distribute information with inbuilt redundancy, to improve reliability; (2) feedforward/feedback loops provide the capacity for presynaptic modulation of output during processing; (3) constrained randomness in connectivities contributes to adaptability; and (4) local variations in network complexity permit differing analyses of incoming signals to take place simultaneously. The last inference suggests that there may be segregation of information flow to central stations subserving particular functions.

  14. SALLY LEVEL II- COMPUTE AND INTEGRATE DISTURBANCE AMPLIFICATION RATES ON SWEPT AND TAPERED LAMINAR FLOW CONTROL WINGS WITH SUCTION

    NASA Technical Reports Server (NTRS)

    Srokowski, A. J.

    1994-01-01

    The computer program SALLY was developed to compute the incompressible linear stability characteristics and integrate the amplification rates of boundary layer disturbances on swept and tapered wings. For some wing designs, boundary layer disturbance can significantly alter the wing performance characteristics. This is particularly true for swept and tapered laminar flow control wings which incorporate suction to prevent boundary layer separation. SALLY should prove to be a useful tool in the analysis of these wing performance characteristics. The first step in calculating the disturbance amplification rates is to numerically solve the compressible laminar boundary-layer equation with suction for the swept and tapered wing. A two-point finite-difference method is used to solve the governing continuity, momentum, and energy equations. A similarity transformation is used to remove the wall normal velocity as a boundary condition and place it into the governing equations as a parameter. Thus the awkward nonlinear boundary condition is avoided. The resulting compressible boundary layer data is used by SALLY to compute the incompressible linear stability characteristics. The local disturbance growth is obtained from temporal stability theory and converted into a local growth rate for integration. The direction of the local group velocity is taken as the direction of integration. The amplification rate, or logarithmic disturbance amplitude ratio, is obtained by integration of the local disturbance growth over distance. The amplification rate serves as a measure of the growth of linear disturbances within the boundary layer and can serve as a guide in transition prediction. This program is written in FORTRAN IV and ASSEMBLER for batch execution and has been implemented on a CDC CYBER 70 series computer with a central memory requirement of approximately 67K (octal) of 60 bit words. SALLY was developed in 1979.

  15. Quantitative and comparative assessment of learning in a tongue-operated computer input device--part II: navigation tasks.

    PubMed

    Yousefi, Behnaz; Huo, Xueliang; Kim, Jeonghee; Veledar, Emir; Ghovanloo, Maysam

    2012-07-01

    Tongue drive system (TDS) is a novel tongue-operated assistive technology (AT) for the mobility impaired, to empower them to access computers and drive powered wheelchairs (PWC) using their free voluntary tongue motion. We have evaluated the TDS performance in five sessions over 5-8 weeks to study the learning process in different tasks of computer access and PWC navigation on nine able-bodied subjects who already had tongue piercing and used our magnetic tongue studs throughout the trial. Computer access tasks included on-screen maze navigation and issuing random commands to measure the TDS information transfer rate. PWC navigation included driving through a ~50-m obstacle course using three control strategies. Some of the qualitative aspects of using the TDS were also evaluated based on the two Likert scale questionnaires, one of which was short (eight questions) and asked at the end of each session and the other one (46 questions) at the end of the trial. Included in this study was also a task to measure the tongue fatigue as a result of using the TDS continuously for a few hours. All performance measures showed significant improvement from the first to the second session as well as further gradual improvements throughout the rest of the sessions, suggesting a rapid learning process. PMID:22692932

  16. The investigation of the solvent effect on coordination of nicotinato ligand with cobalt(II) complex containing tris(2-benzimidazolylmethyl)amine: A computational study

    NASA Astrophysics Data System (ADS)

    Sayin, Koray; Karakaş, Duran

    2014-11-01

    The electronic structure of [Co(ntb)(nic)]+ complex ion are optimized by using density functional theory (DFT) method with mix basis set. Where (ntb) represents tris(2-benzimidazolylmethyl)amine ligand and (nic) is the anion of nicotinic acids. Six different fields, vacuum, chloroform, butanonitrile, methanol, water and formamide solvents are used in these calculations. The calculated structural parameters indicate that (nic) ligand coordinates to cobalt(II) containing (ntb) ligand with one oxygen atom in butanonitrile, methanol, water and formamide solvents but coordinates with two oxygen atoms in vacuum. These results are supported with IR, UV and 1H NMR spectra. According to the calculated results, the geometry of [Co(ntb)(nic)]+ complex ion is distorted octahedral in vacuum while the geometry is distorted square pyramidal in the all other solvents. Distorted octahedral [Co(ntb)(nic)]+ complex ion have not been synthesized as experimentally and it is predicted with computational chemistry methods.

  17. Phase Equilibria in Ferrous Calcium Silicate Slags: Part II. Evaluation of Experimental Data and Computer Thermodynamic Models

    NASA Astrophysics Data System (ADS)

    Nikolic, Stanko; Henao, Hector; Hayes, Peter C.; Jak, Evgueni

    2008-04-01

    Ferrous calcium silicate slags (described by the FeO-Fe2O3-CaO-SiO2 system) are the basis for a number of slag systems used in nonferrous smelting. Characterization of this slag system is necessary to improve the design and optimization parameters of new processes, including fluxing and operating temperatures. Particularly of interest are the phase relations at intermediate oxygen partial pressures relevant to processes such as copper converting. Experimental data on the phase equilibria of these slags at controlled oxygen partial pressures in the temperature range between 1200 °C and 1350 °C are discussed, differences between various data sources are analyzed, and discrepancies are resolved. An evaluation of two thermodynamic computer models is undertaken to verify the computer-aided predictions using the experimental data. New experimental data for this system are reported for the temperature condition of 1300 °C, defined using the equilibration/rapid-quenching/electron probe microanalysis (EPMA) with wavelength dispersive detectors technique. This new information, combined with results from the previous study, has enabled the equilibrium liquidus compositions to be defined over a wide range of temperatures and oxygen partial pressures.

  18. Multiple-reader studies, digital mammography, computer-aided diagnosis, and the Holy Grail of imaging physics: II

    NASA Astrophysics Data System (ADS)

    Beiden, Sergey V.; Wagner, Robert F.; Campbell, Gregory; Metz, Charles E.; Jiang, Yulei; Chan, Heang-Ping

    2001-06-01

    The metaphor of the Holy Grail is used here to refer to the classic and elusive problem in medical imaging of predicting the ranking of the clinical performance of competing imaging modalities from the ranking obtained from physical laboratory measurements and signal-detection analysis, or from simple phantom studies. We show how the use of the multiple-reader, multiple-case (MRMC) ROC paradigm and new analytical techniques allows this masking effect to be quantified in terms of components-of-variance models. Moreover, we demonstrate how the components of variance associated with reader variability may be reduced when readers have the benefit of computer-assist reading aids. The remaining variability will be due to the case components, and these reflect the contribution of the technology without the masking effect of the reader. This suggests that prediction of clinical ranking of imaging systems in terms of physical measurements may become a much more tractable task in a world that includes MRMC ROC analysis of performance of radiologists with the advantage of computer-assisted reading.

  19. A comparative computationally study about the defined M(II) pincer hydrogenation catalysts (M = Fe, Ru, Os).

    PubMed

    Jiao, Haijun; Junge, Kathrin; Alberico, Elisabetta; Beller, Matthias

    2016-01-15

    The mechanism of acetonitrile and methyl benzoate catalytic hydrogenation using pincer catalysts M(H)2 (CO)[NH(C2 H4 PiPr2 )2 ] (1M) and M(H)(CO)[N(C2 H4 PiPr2 )2 ] (2M) (M = Fe, Ru, Os) has been computed at various levels of density functional theory. The computed equilibrium between 1Fe and 2Fe agrees perfectly with the experimental observations. On the basis of the activation barriers and reaction energies, the best catalysts for acetonitrile hydrogenation are 1Fe/2Fe and 1Ru/2Ru, and the best catalysts for methyl benzoate hydrogenation are 1Ru/2Ru. The best catalysts for the dehydrogenation of benzyl alcohol are 1Ru/2Ru. It is to note that the current polarizable continuum model is not sufficient in modeling the solvation effect in the energetic properties of these catalysts as well as their catalytic properties in hydrogenation reaction, as no equilibrium could be established between 1Fe and 2Fe. Comparison with other methods and procedures has been made. © 2015 Wiley Periodicals, Inc. PMID:25982241

  20. Spectroscopic and Computational Characterization of the NO Adduct of Substrate-Bound Fe(II) Cysteine Dioxygenase: Insights into the Mechanism of O2 Activation

    PubMed Central

    Blaesi, Elizabeth J.; Gardner, Jessica D.; Fox, Brian G.; Brunold, Thomas C.

    2013-01-01

    Cysteine dioxygenase (CDO) is a mononuclear non-heme iron(II)-dependent enzyme critical for maintaining appropriate cysteine (Cys) and taurine levels in eukaryotic systems. Since CDO possesses both an unusual 3-His facial ligation sphere to the iron center and a rare Cys-Tyr crosslink near the active site, the mechanism by which it converts Cys and molecular oxygen to cysteine sulfinic acid is of broad interest. However, as of yet direct experimental support for any of the proposed mechanisms is still lacking. In this study, we have used NO as a substrate analogue for O2 to prepare a species that mimics the geometric and electronic structures of an early reaction intermediate. The resultant unusual S=1/2 {FeNO}7 species was characterized by magnetic circular dichroism, electron paramagnetic resonance, and electronic absorption spectroscopies, as well as computational methods including density functional theory and semi-empirical calculations. The NO adducts of Cys- and selenocysteine (Sec)-bound Fe(II)CDO exhibit virtually identical electronic properties; yet, CDO is unable to oxidize Sec. To explore the differences in reactivity between Cys- and Sec-bound CDO, the geometries and energies of viable O2-bound intermediates were evaluated computationally, and it was found that a low-energy quintet-spin intermediate on the Cys reaction pathway adopts a different geometry for the Sec-bound adduct. The absence of a low-energy O2 adduct for Sec-bound CDO is consistent with our experimental data and may explain why Sec does not act as a substrate for CDO. PMID:23906193

  1. Computational analysis of liquid chromatography-tandem mass spectrometric steroid profiling in NCI H295R cells following angiotensin II, forskolin and abiraterone treatment.

    PubMed

    Mangelis, Anastasios; Dieterich, Peter; Peitzsch, Mirko; Richter, Susan; Jühlen, Ramona; Hübner, Angela; Willenberg, Holger S; Deussen, Andreas; Lenders, Jacques W M; Eisenhofer, Graeme

    2016-01-01

    Adrenal steroid hormones, which regulate a plethora of physiological functions, are produced via tightly controlled pathways. Investigations of these pathways, based on experimental data, can be facilitated by computational modeling for calculations of metabolic rate alterations. We therefore used a model system, based on mass balance and mass reaction equations, to kinetically evaluate adrenal steroidogenesis in human adrenal cortex-derived NCI H295R cells. For this purpose a panel of 10 steroids was measured by liquid chromatographic-tandem mass spectrometry. Time-dependent changes in cell incubate concentrations of steroids - including cortisol, aldosterone, dehydroepiandrosterone and their precursors - were measured after incubation with angiotensin II, forskolin and abiraterone. Model parameters were estimated based on experimental data using weighted least square fitting. Time-dependent angiotensin II- and forskolin-induced changes were observed for incubate concentrations of precursor steroids with peaks that preceded maximal increases in aldosterone and cortisol. Inhibition of 17-alpha-hydroxylase/17,20-lyase with abiraterone resulted in increases in upstream precursor steroids and decreases in downstream products. Derived model parameters, including rate constants of enzymatic processes, appropriately quantified observed and expected changes in metabolic pathways at multiple conversion steps. Our data demonstrate limitations of single time point measurements and the importance of assessing pathway dynamics in studies of adrenal cortical cell line steroidogenesis. Our analysis provides a framework for evaluation of steroidogenesis in adrenal cortical cell culture systems and demonstrates that computational modeling-derived estimates of kinetic parameters are an effective tool for describing perturbations in associated metabolic pathways. PMID:26435452

  2. Calibration and GEANT4 Simulations of the Phase II Proton Compute Tomography (pCT) Range Stack Detector

    SciTech Connect

    Uzunyan, S. A.; Blazey, G.; Boi, S.; Coutrakon, G.; Dyshkant, A.; Francis, K.; Hedin, D.; Johnson, E.; Kalnins, J.; Zutshi, V.; Ford, R.; Rauch, J. E.; Rubinov, P.; Sellberg, G.; Wilson, P.; Naimuddin, M.

    2015-12-29

    Northern Illinois University in collaboration with Fermi National Accelerator Laboratory (FNAL) and Delhi University has been designing and building a proton CT scanner for applications in proton treatment planning. The Phase II proton CT scanner consists of eight planes of tracking detectors with two X and two Y coordinate measurements both before and after the patient. In addition, a range stack detector consisting of a stack of thin scintillator tiles, arranged in twelve eight-tile frames, is used to determine the water equivalent path length (WEPL) of each track through the patient. The X-Y coordinates and WEPL are required input for image reconstruction software to find the relative (proton) stopping powers (RSP) value of each voxel in the patient and generate a corresponding 3D image. In this Note we describe tests conducted in 2015 at the proton beam at the Central DuPage Hospital in Warrenville, IL, focusing on the range stack calibration procedure and comparisons with the GEANT~4 range stack simulation.

  3. Anticancer activity and computational modeling of ternary copper (II) complexes with 3-indolecarboxylic acid and 1,10-phenanthroline.

    PubMed

    Zhang, Zhen; Wang, Huiyun; Wang, Qibao; Yan, Maocai; Wang, Huannan; Bi, Caifeng; Sun, Shanshan; Fan, Yuhua

    2016-08-01

    Metal-containing compounds have been extensively studied for many years as potent proteasome inhibitors. The 20S proteasome, the main component of the ubiquitin proteasome pathway, is one of the excellent targets in anticancer drug development. We recently reported that several copper complexes were able to inhibit cancer-special proteasome and induce cell death in human cancer cells. However, the involved molecular mechanism is not known yet. We therefore synthesized three copper complexes and investigated their abilities on inhibiting proteasome activity and inducting apoptosis in human breast cancer cells. Furthermore, we employed molecular dockings to analyze the possible interaction between the synthetic copper complexes and the β5 subunit of proteasome which only reflects the chymotrypsin-like activity. Our results demonstrate that three Cu(II) complexes possess potent proteasome inhibition capability in a dose-dependent and time-dependent manner in MDA-MB-231 human breast cancer cells. They could bind to the β5 subunit of the 20S proteasome, which consequently cause deactivation of the proteasome and tumor cell death. The present study is significant for providing important theoretical basis for design and synthesis of anticancer drugs with low toxicity, high efficiency and high selectivity. PMID:27278680

  4. Computational study of nonlinear plasma waves. I - Simulation model and monochromatic wave propagation. II - Sideband instability and satellite growth

    NASA Technical Reports Server (NTRS)

    Matsuda, Y.; Crawford, F. W.

    1975-01-01

    A hybrid plasma simulation model is described and applied to the study of electrostatic wave propagation in a one-dimensional Maxwellian plasma with periodic boundary conditions. The model employs a cloud-in-cell scheme which can drastically reduce the fluctuations in particle simulation models and greatly ease the computational difficulties of the Vlasov equation approach. A grid in velocity space is introduced and the particles are represented by points in the x-v phase space. The model is tested first in the absence of an applied signal and then in the presence of a small-amplitude perturbation. The method is also used to study propagation of an essentially monochromatic plane wave. Results on amplitude oscillation and nonlinear frequency shift are compared with available theories.

  5. Computer Simulations to Study Diffraction Effects of Stacking Faults in Beta-SiC: II. Experimental Verification. 2; Experimental Verification

    NASA Technical Reports Server (NTRS)

    Pujar, Vijay V.; Cawley, James D.; Levine, S. (Technical Monitor)

    2000-01-01

    Earlier results from computer simulation studies suggest a correlation between the spatial distribution of stacking errors in the Beta-SiC structure and features observed in X-ray diffraction patterns of the material. Reported here are experimental results obtained from two types of nominally Beta-SiC specimens, which yield distinct XRD data. These samples were analyzed using high resolution transmission electron microscopy (HRTEM) and the stacking error distribution was directly determined. The HRTEM results compare well to those deduced by matching the XRD data with simulated spectra, confirming the hypothesis that the XRD data is indicative not only of the presence and density of stacking errors, but also that it can yield information regarding their distribution. In addition, the stacking error population in both specimens is related to their synthesis conditions and it appears that it is similar to the relation developed by others to explain the formation of the corresponding polytypes.

  6. 4-Diazinyl- and 4-pyridinylimidazoles: potent angiotensin II antagonists. A study of their activity and computational characterization.

    PubMed

    Harmat, N J; Giorgi, R; Bonaccorsi, F; Cerbai, G; Colombani, S M; Renzetti, A R; Cirillo, R; Subissi, A; Alagona, G; Ghio, C

    1995-07-21

    A series of N-[biphenylyl(tetrazolyl)methyl]-2-butylimidazoles containing variously substituted diazine or pyridine moieties either as their free bases or N-oxide derivatives attached to the 4-position of the imidazole ring was synthesized and tested for interaction with the AT1 receptors of rat adrenal cortex membranes (receptor binding assay). Some compounds were then chosen for further evaluation in vivo in the A II-induced pressor response in conscious normotensive rats. The most potent in the AT1 binding assay were found to be compounds in which the diazine or pyridine ring nitrogen is adjacent to the point of attachment between the two heteroaromatic rings such as 2-butyl-4-(3,6-dimethylpyrazin-2-yl)-1-[[2'-(1H-tetrazol-5-y l)-biphenyl-4- yl]methyl]-1H-imidazole (3b) or 2-butyl-4-[5-(methoxycarbonyl)pyrid-2-yl]-1-[[2'-(1H-tetrazol++ +-5- yl)biphenyl-4-yl]methyl]-1H-imidazole (6c). The binding affinities and oral activities of the pyridine N-oxide imidazoles in which a stabilizing group ortho to the pyridine ring nitrogen is present were markedly improved as in 2-butyl-4-[(3-methoxycarbonyl)-6-methyl-N-oxopyridin-2-yl]-1-[[2'- (1H- tetrazol-5-yl)biphenyl-4-yl]methyl]-1H-imidazole 31b. Molecular modeling studies were carried out to determine the molecular electrostatic potential values of related model systems and to correlate their receptor interaction energies with the observed activities of our compounds. PMID:7636853

  7. Macrotransport-solidification kinetics modeling of equiaxed dendritic growth: Part II. Computation problems and validation on INCONEL 718 superalloy castings

    NASA Astrophysics Data System (ADS)

    Nastac, L.; Stefanescu, D. M.

    1996-12-01

    In Part I of the article, a new analytical model that describes solidification of equiaxed dendrites was presented. In this part of the article, the model is used to simulate the solidification of INCONEL 718 superalloy castings. The model was incorporated into a commercial finite-element code, PROCAST. A special procedure called microlatent heat method (MLHM) was used for coupling between macroscopic heat flow and microscopic growth kinetics. A criterion for time-stepping selection in microscopic modeling has been derived in conjunction with MLHM. Reductions in computational (CPU) time up to 90 pct over the classic latent heat method were found by adopting this coupling. Validation of the model was performed against experimental data for an INCONEL 718 superalloy casting. In the present calculations, the model for globulitic dendrite was used. The evolution of fraction of solid calculated with the present model was compared with Scheil’s model and experiments. An important feature in solidification of INCONEL 718 is the detrimental Laves phase. Laves phase content is directly related to the intensity of microsegregation of niobium, which is very sensitive to the evolution of the fraction of solid. It was found that there is a critical cooling rate at which the amount of Laves phase is maximum. The critical cooling rate is not a function of material parameters (diffusivity, partition coefficient, etc.). It depends only on the grain size and solidification time. The predictions generated with the present model are shown to agree very well with experiments.

  8. A Computational Analysis of the Expanding Photosphere Method and the Distances to Type II-P Supernovae

    NASA Astrophysics Data System (ADS)

    Mitchell, Robert C.; Didier, Brian

    2015-01-01

    We present the results of research into the Expanding Photosphere Method (EPM) and its use in determining the distance to a supernova and the epoch in which the explosion occurred. This research was part of a six-week summer program pairing faculty with undergraduate students, computationally determining the distance and explosion epoch through the EPM's assumption of blackbody luminosity with empirically-derived correction factors. This method was applied to a sampling of supernovae with data sets covering different post-explosion time periods. We compare our distance and explosion epoch calculations to those determined by other means, demonstrate which types of data sets can be more reliably applied to the EPM, and describe the uncertainties involved. Although it is inconclusive for now as to how effective the EPM is as an indicator of the explosion epoch, this research provides further evidence of its effectiveness as an indicator of distance, provided the data set is large enough and covers earlier post-explosion phases of the supernova.

  9. Computer programming for nucleic acid studies. II. Total chemical shifts calculation of all protons of double-stranded helices.

    PubMed

    Giessner-Prettre, C; Ribas Prado, F; Pullman, B; Kan, L; Kast, J R; Ts'o, P O

    1981-01-01

    A FORTRAN computer program called SHIFTS is described. Through SHIFTS, one can calculate the NMR chemical shifts of the proton resonances of single and double-stranded nucleic acids of known sequences and of predetermined conformations. The program can handle RNA and DNA for an arbitrary sequence of a set of 4 out of the 6 base types A,U,G,C,I and T. Data files for the geometrical parameters are available for A-, A'-, B-, D- and S-conformations. The positions of all the atoms are calculated using a modified version of the SEQ program [1]. Then, based on this defined geometry three chemical shift effects exerted by the atoms of the neighboring nucleotides on the protons of each monomeric unit are calculated separately: the ring current shielding effect: the local atomic magnetic susceptibility effect (including both diamagnetic and paramagnetic terms); and the polarization or electric field effect. Results of the program are compared with experimental results for a gamma (ApApGpCpUpU) 2 helical duplex and with calculated results on this same helix based on model building of A'-form and B-form and on graphical procedure for evaluating the ring current effects. PMID:6274583

  10. Velocity autocorrelation by quantum simulations for direct parameter-free computations of the neutron cross sections. II. Liquid deuterium

    NASA Astrophysics Data System (ADS)

    Guarini, E.; Neumann, M.; Bafile, U.; Celli, M.; Colognesi, D.; Bellissima, S.; Farhi, E.; Calzavara, Y.

    2016-06-01

    Very recently we showed that quantum centroid molecular dynamics (CMD) simulations of the velocity autocorrelation function provide, through the Gaussian approximation (GA), an appropriate representation of the single-molecule dynamic structure factor of liquid H2, as witnessed by a straightforward absolute-scale agreement between calculated and experimental values of the total neutron cross section (TCS) at thermal and epithermal incident energies. Also, a proper quantum evaluation of the self-dynamics was found to guarantee, via the simple Sköld model, a suitable account of the distinct (intermolecular) contributions that influence the neutron TCS of para-H2 for low-energy neutrons (below 10 meV). The very different role of coherent nuclear scattering in D2 makes the neutron response from this liquid much more extensively determined by the collective dynamics, even above the cold neutron range. Here we show that the Sköld approximation maintains its effectiveness in producing the correct cross section values also in the deuterium case. This confirms that the true key point for reliable computational estimates of the neutron TCS of the hydrogen liquids is, together with a good knowledge of the static structure factor, the modeling of the self part, which must take into due account quantum delocalization effects on the translational single-molecule dynamics. We demonstrate that both CMD and ring polymer molecular dynamics (RPMD) simulations provide similar results for the velocity autocorrelation function of liquid D2 and, consequently, for the neutron double differential cross section and its integrals. This second investigation completes and reinforces the validity of the proposed quantum method for the prediction of the scattering law of these cryogenic liquids, so important for cold neutron production and related condensed matter research.

  11. Design of a digital beam attenuation system for computed tomography. Part II. Performance study and initial results

    SciTech Connect

    Szczykutowicz, Timothy P.; Mistretta, Charles A.

    2013-02-15

    a SPR reduction of Almost-Equal-To 4 times relative to flat field CT. The dynamic range for the DBA prototype was 3.7 compared to 84.2 for the flat field scan. Conclusions: Based on the results presented in this paper and the companion paper [T. Szczykutowicz and C. Mistretta, 'Design of a digital beam attenuation system for computed tomography. Part I. System design and simulation framework,' Med. Phys. 40, 021905 (2013)], FFMCT implemented via the DBA device seems feasible and should result in both a dose reduction and an improvement in image quality as judged by noise uniformity and scatter reduction. In addition, the dynamic range reduction achievable using the DBA may allow photon counting imaging to become a clinical reality. This study may allow for yet another step to be taken in the field of patient specific dose modulation.

  12. Design of a digital beam attenuation system for computed tomography. Part II. Performance study and initial results

    PubMed Central

    Szczykutowicz, Timothy P.; Mistretta, Charles A.

    2013-01-01

    reduction of ≈4 times relative to flat field CT. The dynamic range for the DBA prototype was 3.7 compared to 84.2 for the flat field scan. Conclusions: Based on the results presented in this paper and the companion paper [T. Szczykutowicz and C. Mistretta, “Design of a digital beam attenuation system for computed tomography. Part I. System design and simulation framework,” Med. Phys. 40, 021905 (2013)]10.1118/1.4773879, FFMCT implemented via the DBA device seems feasible and should result in both a dose reduction and an improvement in image quality as judged by noise uniformity and scatter reduction. In addition, the dynamic range reduction achievable using the DBA may allow photon counting imaging to become a clinical reality. This study may allow for yet another step to be taken in the field of patient specific dose modulation. PMID:23387754

  13. Molecular diagnosis of mucopolysaccharidosis type II (Hunter syndrome) by automated sequencing and computer-assisted interpretation: toward mutation mapping of the iduronate-2-sulfatase gene.

    PubMed Central

    Jonsson, J J; Aronovich, E L; Braun, S E; Whitley, C B

    1995-01-01

    Virtually all mutations causing Hunter syndrome (mucopolysaccharidosis type II) are expected to be new mutations. Therefore, as a means of molecular diagnosis, we developed a rapid method to sequence the entire iduronate-2-sulfatase (IDS) coding region. PCR amplicons representing the IDS cDNA were sequenced with an automatic instrument, and output was analyzed by computer-assisted interpretation of tracings, using Staden programs on a Sun computer. Mutations were found in 10 of 11 patients studied. Unique missense mutations were identified in five patients: H229Y (685C-->T, severe phenotype); P358R (1073C-->G, severe); R468W (1402C-->T, mild); P469H (1406C-->A, mild); and Y523C (1568A-->G, mild). Non-sense mutations were identified in two patients: R172X (514C-->T, severe) and Q389X (1165C-->T, severe). Two other patients with severe disease had insertions of 1 and 14 bp, in exons 3 and 6, respectively. In another patient with severe disease, the predominant (> 95%) IDS message resulted from aberrant splicing, which skipped exon 3. In this last case, consensus sequences for splice sites in exon 3 were intact, but a 395 C-->G mutation was identified 24 bp upstream from the 3' splice site of exon 3. This mutation created a cryptic 5' splice site with a better consensus sequence for 5' splice sites than the natural 5' splice site of intron 3. A minor population of the IDS message was processed by using this cryptic splice site; however, no correctly spliced message was detected in leukocytes from this patient. The mutational topology of the IDS gene is presented. Images Figure 2 PMID:7887413

  14. 3-dimensional magnetotelluric inversion including topography using deformed hexahedral edge finite elements and direct solvers parallelized on symmetric multiprocessor computers - Part II: direct data-space inverse solution

    NASA Astrophysics Data System (ADS)

    Kordy, M.; Wannamaker, P.; Maris, V.; Cherkaev, E.; Hill, G.

    2016-01-01

    Following the creation described in Part I of a deformable edge finite-element simulator for 3-D magnetotelluric (MT) responses using direct solvers, in Part II we develop an algorithm named HexMT for 3-D regularized inversion of MT data including topography. Direct solvers parallelized on large-RAM, symmetric multiprocessor (SMP) workstations are used also for the Gauss-Newton model update. By exploiting the data-space approach, the computational cost of the model update becomes much less in both time and computer memory than the cost of the forward simulation. In order to regularize using the second norm of the gradient, we factor the matrix related to the regularization term and apply its inverse to the Jacobian, which is done using the MKL PARDISO library. For dense matrix multiplication and factorization related to the model update, we use the PLASMA library which shows very good scalability across processor cores. A synthetic test inversion using a simple hill model shows that including topography can be important; in this case depression of the electric field by the hill can cause false conductors at depth or mask the presence of resistive structure. With a simple model of two buried bricks, a uniform spatial weighting for the norm of model smoothing recovered more accurate locations for the tomographic images compared to weightings which were a function of parameter Jacobians. We implement joint inversion for static distortion matrices tested using the Dublin secret model 2, for which we are able to reduce nRMS to ˜1.1 while avoiding oscillatory convergence. Finally we test the code on field data by inverting full impedance and tipper MT responses collected around Mount St Helens in the Cascade volcanic chain. Among several prominent structures, the north-south trending, eruption-controlling shear zone is clearly imaged in the inversion.

  15. Computational POM and DFT Evaluation of Experimental in-vitro Cancer Inhibition of Staurosporine-Ruthenium(II) Complexes: the Power Force of Organometallics in Drug Design.

    PubMed

    Hadda, Taibi Ben; Genc, Zuhal K; Masand, Vijay H; Nebbache, Nadia; Warad, Ismail; Jodeh, Shehdeh; Genc, Murat; Mabkhot, Yahia N; Barakat, Assem; Salgado-Zamora, Hector

    2015-01-01

    A computational Petra/Osiris/Molinspiration/DFT(POM/DFT) based model has been developed for the identification of physico-chemical parameters governing the bioactivity of ruthenium-staurosporine complexes 2-4 containing an antitumoral-kinase (TK) pharmacophore sites. The four compounds 1-4 analyzed here were previously screened for their antitumor activity, compounds 2 and 4 are neutral, whereas analogue compound 3 is a monocation with ruthenium(II) centre. The highest anti- antitumor activity was obtained for compounds 3 and 4, which exhibited low IC(50) values (0.45 and 8 nM, respectively), superior to staurosporine derivative (pyridocarbazole ligand 1, 150 · 10(3) nM). The IC(50) of 3 (0.45 nM), represents 20,000 fold increased activity as compared to staurosporine derivative 1. The increase of bioactivity could be attributed to the existence of pi-charge transfer from metal-staurosporine to its (CO(δ)--NH(δ+)) antitumor pharmacophore site. PMID:26454603

  16. Potentiometric and Blood Plasma Simulation Studies of Nickel(II) Complexes of Poly(amino)amido Pentadentate Ligands: Computer Aided Metal-Based Drug Design

    PubMed Central

    Jackson, Graham E.

    2014-01-01

    The thermodynamic equilibria of nickel(II) with N,N′-di(aminoethylene)-2,6-pyridinedicarbonylamine (L1), Bis-(N,N-dimethylethyl)-2,6-pyridinedicarboxamide (L2), and N,N′-bis[2(2-pyridyl)-methyl]pyridine-2,6-dicarboxamide (L3) have been studied at 25°C and an ionic strength of 0.15 mol dm−3 by glass electrode potentiometry. The protonation and formation constants added to blood plasma model predict that Cu(II) competes effectively against Ni(II), Zn(II), and Ca(II) for these ligands in vivo. PMID:25371660

  17. Heteroleptic tin(II) initiators for the ring-opening (co)polymerization of lactide and trimethylene carbonate: mechanistic insights from experiments and computations.

    PubMed

    Wang, Lingfang; Kefalidis, Christos E; Sinbandhit, Sourisak; Dorcet, Vincent; Carpentier, Jean-François; Maron, Laurent; Sarazin, Yann

    2013-09-27

    The tin(II) complexes {LO(x)}Sn(X) ({LO(x)}(-) =aminophenolate ancillary) containing amido (1-4), chloro (5), or lactyl (6) coligands (X) promote the ring-opening polymerization (ROP) of cyclic esters. Complex 6, which models the first insertion of L-lactide, initiates the living ROP of L-LA on its own, but the amido derivatives 1-4 require the addition of alcohol to do so. Upon addition of one to ten equivalents of iPrOH, precatalysts 1-4 promote the ROP of trimethylene carbonate (TMC); yet, hardly any activity is observed if tert-butyl (R)-lactate is used instead of iPrOH. Strong inhibition of the reactivity of TMC is also detected for the simultaneous copolymerization of L-LA and TMC, or for the block copolymerization of TMC after that of L-LA. Experimental and computational data for the {LO(x)}Sn(OR)complexes (OR=lactyl or lactidyl) replicating the active species during the tin(II)-mediated ROP of L-LA demonstrate that the formation of a five-membered chelate is largely favored over that of an eight-membered one, and that it constitutes the resting state of the catalyst during this (co)polymerization. Comprehensive DFT calculations show that, out of the four possible monomer insertion sequences during simultaneous copolymerization of L-LA and TMC: 1) TMC then TMC, 2) TMC then L-LA, 3) L-LA then L-LA, and 4) L-LA then TMC, the first three are possible. By contrast, insertion of L-LA followed by that of TMC (i.e., insertion sequence 4) is endothermic by +1.1 kcal mol(-1), which compares unfavorably with consecutive insertions of two L-LA units (i.e., insertion sequence 3) (-10.2 kcal mol(-1)). The copolymerization of L-LA and TMC thus proceeds under thermodynamic control. PMID:23955851

  18. Improved Experimental and Computational Methodology for Determining the Kinetic Equation and the Extant Kinetic Constants of Fe(II) Oxidation by Acidithiobacillus ferrooxidans▿

    PubMed Central

    Molchanov, Sharon; Gendel, Yuri; Ioslvich, Ilya; Lahav, Ori

    2007-01-01

    The variety of kinetics expressions encountered in the literature and the unreasonably broad range of values reported for the kinetics constants of Acidithiobacillus ferrooxidans underscore the need for a unifying experimental procedure and for the development of a reliable kinetics equation. Following an extensive and critical review of reported experimental techniques, a method based on batch pH-controlled kinetics experiments lasting less than one doubling time was developed for the determination of extant kinetics constants. The Fe(II) concentration in the experiments was measured by a method insensitive to Fe(III) interference. Kinetics parameters were determined by nonlinear fitting of the integrated form of the Monod equation to yield a KS of 31 ± 4 mg Fe2+ liter−1 (mean ± standard deviation), a KP of 139 ± 20 mg Fe3+ liter−1, and a μmax of 0.082 ± 0.002 h−1. The corresponding kinetics equation was as follows: \\documentclass[10pt]{article} \\usepackage{amsmath} \\usepackage{wasysym} \\usepackage{amsfonts} \\usepackage{amssymb} \\usepackage{amsbsy} \\usepackage{mathrsfs} \\usepackage{pmc} \\pagestyle{empty} \\oddsidemargin -1.0in \\begin{document} \\begin{equation*}\\frac{dS}{dt}= \\left \\left(-\\frac{0.082}{2.3{\\cdot}10^{7}}\\right) \\right \\frac{S{\\cdot}X}{31(1+\\displaystyle\\frac{P_{0}+S_{0}-S}{139})+S}\\end{equation*}\\end{document} where S represents the Fe(II) concentration in mg liter−1, P0 represents the initial Fe(III) concentration in mg liter−1, X represents the suspended bacterial cell concentration in cells ml−1, and t represents time in hours. The measured data fit this equation exceptionally well, with an R2 of >0.99. Fe(III) inhibition was found to be of a competitive nature. Contrary to previous reports, the results show that the concentration of Acidithiobacillus ferrooxidans cells has no affect on the kinetics constants. The kinetics equation can be considered applicable only to A. ferrooxidans cells grown under

  19. Experimental and Computational Studies of the Macrocyclic Effect of an Auxiliary Ligand on Electron and Proton Transfers Within Ternary Copper(II)–Histidine Complexes

    SciTech Connect

    Song, Tao; Lam, Corey; Ng, Dominic C.; Orlova, G.; Laskin, Julia; Fang, De-Cai; Chu, Ivan K.

    2009-06-01

    The dissociation of [CuII(L)His]•2+ complexes [L = diethylenetriamine (dien) or 1,4,7-triazacyclononane (9-aneN3)] bears a strong resemblance to the previously reported behavior of [CuII(L)GGH]•2+ complexes. We have used low energy collision-induced dissociation experiments and density functional theory (DFT) calculations at the B3LYP/6-31+G(d) level to study the macrocyclic effect of the auxiliary ligands on the formation of His•+ from prototypical [CuII(L)His]•2+ systems. DFT revealed that the relative energy barriers of the same electron transfer (ET) dissociation pathways of [CuII(9-aneN3)His]•2+ and [CuII(dien)His]•2+ are very similar, with the ET reactions of [CuII(9-aneN3)His]•2+ leading to the generation of two distinct His•+ species; in contrast, the proton transfer (PT) dissociation pathways of [CuII(9-aneN3)His]•2+ and [CuII(dien)His]•2+ differ considerably. The PT reactions of [CuII(9-aneN3)His]•2+ are associated with substantially higher barriers (>13 kcal/mol) than those of [CuII(dien)His]•2+. Thus, the sterically encumbered auxiliary 9-aneN3 ligand facilitates ET reactions while moderating PT reactions, allowing the formation of hitherto non-observable histidine radical cations.

  20. Insights from computational analysis of full-length β-ketoacyl-[ACP] synthase-II cDNA isolated from American and African oil palms

    PubMed Central

    Bhore, Subhash J.; Cha, Thye S.; Amelia, Kassim; Shah, Farida H.

    2014-01-01

    Background: Palm oil derived from fruits (mesocarp) of African oil palm (Elaeis guineensis Jacq. Tenera) and American oil palm (E. oleifera) is important for food industry. Due to high yield, Elaeis guineensis (Tenera) is cultivated on commercial scale, though its oil contains high (~54%) level of saturated fatty acids. The rate-limiting activity of beta-ketoacyl-[ACP] synthase-II (KAS-II) is considered mainly responsible for the high (44%) level of palmitic acid (C16:0) in the oil obtained from E. guineensis. Objective: The objective of this study was to annotate KAS-II cDNA isolated from American and African oil palms. Materials and Methods: The full-length E. oleifera KAS-II (EoKAS-II) cDNA clone was isolated using random method of gene isolation. Whereas, the E. guineensis KAS-II (EgTKAS-II) cDNA was isolated using reverse transcriptase polymerase chain reaction (RT-PCR) technique; and missing ends were obtained by employing 5’and 3’ RACE technique. Results: The results show that EoKAS-II and EgTKAS-II open reading frames (ORFs) are of 1689 and 1721 bp in length, respectively. Further analysis of the both EoKAS-II and EgTKAS-II predicted protein illustrates that they contains conserved domains for ‘KAS-I and II’, ‘elongating’ condensing enzymes, ‘condensing enzymes super-family’, and ‘3-oxoacyl-[ACP] synthase II’. The predicted protein sequences shows 95% similarity with each other. Consecutively, the three active sites (Cys, His, and His) were identified in both proteins. However, difference in positions of two active Histidine (His) residues was noticed. Conclusion: These insights may serve as the foundation in understanding the variable activity of KAS-II in American and African oil palms; and cDNA clones could be useful in the genetic engineering of oil palms. PMID:24678202

  1. Alveolar bone thickness and lower incisor position in skeletal Class I and Class II malocclusions assessed with cone-beam computed tomography

    PubMed Central

    Ucar, Faruk Izzet; Buyuk, Suleyman Kutalmis; Ozer, Torun; Uysal, Tancan

    2013-01-01

    Objective To evaluate lower incisor position and bony support between patients with Class II average- and high-angle malocclusions and compare with the patients presenting Class I malocclusions. Methods CBCT records of 79 patients were divided into 2 groups according to sagittal jaw relationships: Class I and II. Each group was further divided into average- and high-angle subgroups. Six angular and 6 linear measurements were performed. Independent samples t-test, Kruskal-Wallis, and Dunn post-hoc tests were performed for statistical comparisons. Results Labial alveolar bone thickness was significantly higher in Class I group compared to Class II group (p = 0.003). Lingual alveolar bone angle (p = 0.004), lower incisor protrusion (p = 0.007) and proclination (p = 0.046) were greatest in Class II average-angle patients. Spongious bone was thinner (p = 0.016) and root apex was closer to the labial cortex in high-angle subgroups when compared to the Class II average-angle subgroup (p = 0.004). Conclusions Mandibular anterior bony support and lower incisor position were different between average- and high-angle Class II patients. Clinicians should be aware that the range of lower incisor movement in high-angle Class II patients is limited compared to average- angle Class II patients. PMID:23814708

  2. Synthesis, crystal structure, spectroscopic characterization and nonlinear optical properties of manganese (II) complex of picolinate: A combined experimental and computational study

    NASA Astrophysics Data System (ADS)

    Tamer, Ömer; Avcı, Davut; Atalay, Yusuf; Çoşut, Bünyemin; Zorlu, Yunus; Erkovan, Mustafa; Yerli, Yusuf

    2016-02-01

    A novel manganese (II) complex with picolinic acid (pyridine 2-carboxylic acid, Hpic), namely, [Mn(pic)2(H2O)2] was prepared and its crystal structure was fully characterized by using single crystal X-ray diffraction. Picolinate (pic) ligands were coordinated to the central manganese(II) ion as bidentate N,O-donors through the nitrogen atoms of pyridine rings and the oxygen atoms of carboxylate groups forming five-membered chelate rings. The spectroscopic characterization of Mn(II) complex was performed by the applications of FT-IR, Raman, UV-vis and EPR techniques. In order to support these studies, density functional theory (DFT) calculations were carried out by using B3LYP level. IR and Raman spectra were simulated at B3LYP level, and obtained results indicated that DFT calculations generally give compatible results to the experimental ones. The electronic structure of the Mn(II) complex was predicted using time dependent DFT (TD-DFT) method with polarizable continuum model (PCM). Molecular stability, hyperconjugative interactions, intramolecular charge transfer (ICT) and bond strength were investigated by applying natural bond orbital (NBO) analysis. Nonlinear optical properties of Mn(II) complex were investigated by the determining of molecular polarizability (α) and hyperpolarizability (β) parameters.

  3. Probing the mechanism of cellulosome attachment to the Clostridium thermocellum cell surface: computer simulation of the Type II Cohesin-Dockerin complex and its variants

    SciTech Connect

    Xu, Jiancong; Smith, Jeremy C

    2010-10-01

    The recalcitrance of lignocellulosic biomass to hydrolysis is the bottleneck in cellulosic ethanol production. Efficient degradation of biomass by the anaerobic bacterium Clostridium thermocellum is carried out by the multicomponent cellulosome complex. The bacterial cell-surface attachment of the cellulosome is mediated by high-affinity protein-protein interactions between the Type II cohesin domain borne by the cell envelope protein and the Type II dockerin domain, together with neighboring X-module present at the C-terminus of the scaffolding protein (Type II coh-Xdoc). Here, the Type II coh-Xdoc interaction is probed using molecular dynamics simulations, free-energy calculations and essential dynamics analyses on both the wild type and various mutants of the C. thermocellum Type II coh-Xdoc in aqueous solution. The simulations identify the hot spots, i.e. the amino acid residues that may lead to a dramatic decrease in binding affinity upon mutation and also probe the effects of mutations on the mode of binding. The results suggest that bulky and hydrophobic residues at the protein interface, which make specific contacts with their counterparts, may play essential roles in retaining a rigid cohesin-dockerin interface. Moreover, dynamical cross-correlation analysis indicates that the X-module has a dramatic effect on the cohesin-dockerin interaction and is required for the dynamical integrity of the interface.

  4. Criticality and Safety Parameter Studies of a 3-MW TRIGA MARK-II Research Reactor and Validation of the Generated Cross-Section Library and Computational Method

    SciTech Connect

    Bhuiyan, S.I.; Mondal, M.A.W.; Sarker, M.M.; Rahman, M.; Shahdatullah, M.S.; Huda, M.Q.; Chakrobortty, T.K.; Khan, M.J.H

    2000-05-15

    This study deals with the analysis of some neutronics and safety parameters of the current core of a 3-MW TRIGA MARK-II research reactor and validation of the generated macroscopic cross-section library and calculational techniques by benchmarking with experimental, operational, and available Safety Analysis Report (SAR) values. The overall strategy is: (a) generation of the problem-dependent cross-section library from basic Evaluated Nuclear Data Files such as ENDF/B-VI and JENDL-3.2 with NJOY94.10+, (b) use of the WIMSD-5 package to generate a few-group neutron macroscopic cross section for all of the materials in the core and its immediate neighborhood, (c) use the three-dimensional CITATION code to perform the global analysis of the core, and (d) checking of the validity of the CITATION diffusion code with the MCNP4B2 Monte Carlo code. The ultimate objective is to establish methods for reshuffling the current core configuration to upgrade the thermal flux at irradiation locations for increased isotope production. The computational methods, tools and techniques, customization of cross-section libraries, various models for cells and supercells, and many associated utilities are standardized and established/validated for the overall neutronic analysis. The excess reactivity, neutron flux, power distribution, power peaking factors, determination of the hot spot, and fuel temperature reactivity coefficients {alpha}{sub f} in the temperature range of 45 to 1000 deg. C are studied. All the analyses are performed using the 4- and 7-group libraries of the macroscopic cross sections generated from the 69-group WIMSD-5 library. The 7-group calculations yield comparatively better agreement with the experimental value of k{sub eff} and the other core parameters. The CITATION test runs using different cross-section sets based on the different models applied in the WIMSD-5 calculations show a strong influence of those models on the final integral parameter. Some of the cells

  5. Belle II production system

    NASA Astrophysics Data System (ADS)

    Miyake, Hideki; Grzymkowski, Rafal; Ludacka, Radek; Schram, Malachi

    2015-12-01

    The Belle II experiment will record a similar quantity of data to LHC experiments and will acquire it at similar rates. This requires considerable computing, storage and network resources to handle not only data created by the experiment but also considerable amounts of simulated data. Consequently Belle II employs a distributed computing system to provide the resources coordinated by the the DIRAC interware. DIRAC is a general software framework that provides a unified interface among heterogeneous computing resources. In addition to the well proven DIRAC software stack, Belle II is developing its own extension called BelleDIRAC. BelleDIRAC provides a transparent user experience for the Belle II analysis framework (basf2) on various environments and gives access to file information managed by LFC and AMGA metadata catalog. By unifying DIRAC and BelleDIRAC functionalities, Belle II plans to operate an automated mass data processing framework named a “production system”. The Belle II production system enables large-scale raw data transfer from experimental site to raw data centers, followed by massive data processing, and smart data delivery to each remote site. The production system is also utilized for simulated data production and data analysis. Although development of the production system is still on-going, recently Belle II has prepared prototype version and evaluated it with a large scale simulated data production. In this presentation we will report the evaluation of the prototype system and future development plans.

  6. Bibliographies and Abstracts. Clearinghouse for Computer-Assisted Guidance Systems. Project LEARN--Phase II. Lifelong Education, Assessment, and Referral Network.

    ERIC Educational Resources Information Center

    Ryan-Jones, Rebecca E.; And Others

    This document contains four bibliographies and two sets of abstracts of materials on computer-assisted guidance systems. The first bibliography contains references pertaining to the use of the computer-assisted guidance system, DISCOVER. The cited documents are classified as theoretical foundations, evaluation and research reports, program…

  7. TORO II: A finite element computer program for nonlinear quasi-static problems in electromagnetics: Part 2, User`s manual

    SciTech Connect

    Gartling, D.K.

    1996-05-01

    User instructions are given for the finite element, electromagnetics program, TORO II. The theoretical background and numerical methods used in the program are documented in SAND95-2472. The present document also describes a number of example problems that have been analyzed with the code and provides sample input files for typical simulations. 20 refs., 34 figs., 3 tabs.

  8. Effect of Different Rotational Directions of BJUT-II VAD on Aortic Swirling Flow Characteristics: A Primary Computational Fluid Dynamics Study.

    PubMed

    Zhang, Qi; Gao, Bin; Chang, Yu

    2016-01-01

    BACKGROUND The BJUT-II VAD is a novel left ventricular assist device (LVAD), which is thought to have significant effects on the characteristics of aortic swirling flow. However, the precise mechanism of the rotational direction of BJTU-II VAD in the aortic swirling flow is unclear. MATERIAL AND METHODS A patient-specific aortic geometric model was reconstructed based on the CT data. Three pump's output flow profiles with varied rotational direction, termed "counterclockwise", "flat profile", and "clockwise", were used as the boundary conditions. The helicity density, area-weighted average of helicity density (Ha), localized normalized helicity (LNH), wall shear stress (WSS), and WSS spatial gradient (WSSG) were calculated to evaluate the swirling flow characteristics in the aorta. RESULTS The results demonstrated that the swirling flow characteristics in the aorta and 3 branches are directly affected by the output blood flow of BJUT-II VAD. In the aortic arch, the helicity density, supported by the clockwise case, achieved the highest value. In the 3 branches, the flat profile case achieved the highest helicity density, whereas the maximum WSS and WSSG generated by clockwise case were lower than in other cases. CONCLUSIONS The outflow of the BJUT-II VAD has significant effects on the aortic hemodynamics and swirling flow characteristics. The helical blood profiles can enhance the strength of aortic swirling flow, and reduce the areas of low WSS and WSSG regions. The clockwise case may have a benefit for preventing development of atherosclerosis in the aorta. PMID:27440399

  9. The Computer Bulletin Board.

    ERIC Educational Resources Information Center

    Batt, Russell H., Ed.

    1990-01-01

    Four applications of microcomputers in the chemical laboratory are presented. Included are "Mass Spectrometer Interface with an Apple II Computer,""Interfacing the Spectronic 20 to a Computer,""A pH-Monitoring and Control System for Teaching Laboratories," and "A Computer-Aided Optical Melting Point Device." Software, instrumentation, and uses are…

  10. Memorias Conferencia Internacional IEEE Mexico 1971, Sobre Sistemas, Redes Y Computadoras. Volumen I and Volumen II. (Proceedings of International Conference of IEEE Concerning Systems, Networks, and Computers. Volume I and Volume II.

    ERIC Educational Resources Information Center

    Concheiro, A. Alonso, Ed.; And Others

    The following papers in English from this international conference may be of particular interest to those in the field of education. T. Nakahara, A. Tsukamota, and M. Matsumoto describe a computer-aided design technique for an economical urban cable television system. W. D. Wasson and R. K. Chitkara outline a recognition scheme based on analysis…

  11. Computational studies of the first order kinetic reactions for mononuclear copper(II) complexes having a hard-soft NS donor ligand.

    PubMed

    Zaky, R R; Yousef, T A; Abdelghany, A M

    2014-09-15

    The chelation behaviour of 4-((E)-2-(1-(thiophen-2-yl)ethylidene)hydrazinyl)-1-(4-methoxyphenyl)-1H-pyrrole-3-carbonitrile (HL) towards Cu(II) ions has been investigated. These Cu(II) complexes are characterized by elemental analyses, molar-solid conductance, ESR, FTIR and electronic spectral studies. Also, the kinetic and thermodynamic parameters (Ea, A, ΔH, ΔS, ΔG) for all thermal decomposition steps have been evaluated using Coats-Redfern and Horowitz-Metzger methods. Furthermore, antimicrobial activity of the ligand and its complexes were studied against Gram-negative bacteria: Escherichia coli, Gram-positive Bacillus cereus, Bacillus subtilis and pathogenic fungi Pseudomonas aeruginosa by using minimum inhibitory concentrations (MICs) method. PMID:24785091

  12. Computational studies of the first order kinetic reactions for mononuclear copper(II) complexes having a hard-soft NS donor ligand

    NASA Astrophysics Data System (ADS)

    Zaky, R. R.; Yousef, T. A.; Abdelghany, A. M.

    2014-09-01

    The chelation behaviour of 4-((E)-2-(1-(thiophen-2-yl)ethylidene)hydrazinyl)-1-(4-methoxyphenyl)-1H-pyrrole-3-carbonitrile (HL) towards Cu(II) ions has been investigated. These Cu(II) complexes are characterized by elemental analyses, molar-solid conductance, ESR, FTIR and electronic spectral studies. Also, the kinetic and thermodynamic parameters (Ea, A, ΔH, ΔS, ΔG) for all thermal decomposition steps have been evaluated using Coats-Redfern and Horowitz-Metzger methods. Furthermore, antimicrobial activity of the ligand and its complexes were studied against Gram-negative bacteria: Escherichia coli, Gram-positive Bacillus cereus, Bacillus subtilis and pathogenic fungi Pseudomonas aeruginosa by using minimum inhibitory concentrations (MICs) method.

  13. Effect of Different Rotational Directions of BJUT-II VAD on Aortic Swirling Flow Characteristics: A Primary Computational Fluid Dynamics Study

    PubMed Central

    Zhang, Qi; Gao, Bin; Chang, Yu

    2016-01-01

    Background The BJUT-II VAD is a novel left ventricular assist device (LVAD), which is thought to have significant effects on the characteristics of aortic swirling flow. However, the precise mechanism of the rotational direction of BJTU-II VAD in the aortic swirling flow is unclear. Material/Methods A patient-specific aortic geometric model was reconstructed based on the CT data. Three pump’s output flow profiles with varied rotational direction, termed “counterclockwise”, “flat profile”, and “clockwise”, were used as the boundary conditions. The helicity density, area-weighted average of helicity density (Ha), localized normalized helicity (LNH), wall shear stress (WSS), and WSS spatial gradient (WSSG) were calculated to evaluate the swirling flow characteristics in the aorta. Results The results demonstrated that the swirling flow characteristics in the aorta and 3 branches are directly affected by the output blood flow of BJUT-II VAD. In the aortic arch, the helicity density, supported by the clockwise case, achieved the highest value. In the 3 branches, the flat profile case achieved the highest helicity density, whereas the maximum WSS and WSSG generated by clockwise case were lower than in other cases. Conclusions The outflow of the BJUT-II VAD has significant effects on the aortic hemodynamics and swirling flow characteristics. The helical blood profiles can enhance the strength of aortic swirling flow, and reduce the areas of low WSS and WSSG regions. The clockwise case may have a benefit for preventing development of atherosclerosis in the aorta. PMID:27440399

  14. Air oxygenation chemistry of 4-TBC catalyzed by chloro bridged dinuclear copper(II) complexes of pyrazole based tridentate ligands: synthesis, structure, magnetic and computational studies.

    PubMed

    Banerjee, Ishita; Samanta, Pabitra Narayan; Das, Kalyan Kumar; Ababei, Rodica; Kalisz, Marguerite; Girard, Adrien; Mathonière, Corine; Nethaji, M; Clérac, Rodolphe; Ali, Mahammad

    2013-02-01

    Four dinuclear bis(μ-Cl) bridged copper(II) complexes, [Cu(2)(μ-Cl)(2)(L(X))(2)](ClO(4))(2) (L(X) = N,N-bis[(3,5-dimethylpyrazole-1-yl)-methyl]benzylamine with X = H(1), OMe(2), Me(3) and Cl(4)), have been synthesized and characterized by the single crystal X-ray diffraction method. In these complexes, each copper(II) center is penta-coordinated with square-pyramidal geometry. In addition to the tridentate L(X) ligand, a chloride ion occupies the last position of the square plane. This chloride ion is also bonded to the neighboring Cu(II) site in its axial position forming an SP-I dinuclear Cu(II) unit that exhibits small intramolecular ferromagnetic interactions and supported by DFT calculations. The complexes 1-3 exhibit methylmonooxygenase (pMMO) behaviour and oxidise 4-tert-butylcatechol (4-TBCH(2)) with molecular oxygen in MeOH or MeCN to 4-tert-butyl-benzoquinone (4-TBQ), 5-methoxy-4-tert-butyl-benzoquinone (5-MeO-4-TBQ) as the major products along with 6,6'-Bu(t)-biphenyl-3,4,3',4'-tetraol and others as minor products. These are further confirmed by ESI- and FAB-mass analyses. A tentative catalytic cycle has been framed based on the mass spectral analysis of the products and DFT calculations on individual intermediates that are energetically feasible. PMID:23172025

  15. Synthesis, characterization, crystal structure determination and computational study of a new Cu(II) complex of bis [2-{(E)-[2-chloroethyl)imino]methyl}phenolato)] copper(II) Schiff base complex

    NASA Astrophysics Data System (ADS)

    Grivani, Gholamhossein; Vakili, Mohammad; Khalaji, Aliakbar Dehno; Bruno, Giuseppe; Rudbari, Hadi Amiri; Taghavi, Maedeh

    2016-07-01

    The copper (II) Schiff base complex of [CuL2] (1), HL = 2-{(E)-[2-chloroethyl) imino]methyl}phenol, has been synthesized and characterized by elemental (CHN) analysis, UV-Vis and FT-IR spectroscopy. The molecular structure of 1 was determined by single crystal X-ray diffraction technique. The conformational analysis and molecular structures of CuL2 were investigated by means of density functional theory (DFT) calculations at B3LYP/6-311G* level. An excellent agreement was observed between theoretical and experimental results. The Schiff base ligand of HL acts as a chelating ligand and coordinates via one nitrogen atom and one oxygen atom to the metal center. The copper (II) center is coordinated by two nitrogen atoms and two oxygen atoms from two Schiff base ligands in an approximately square planar trans-[MN2O2] coordination geometry. Thermogravimetric analysis of CuL2 showed that it was decomposed in five stages. In addition, the CuL2 complex thermally decomposed in air at 660 °C and the XRD pattern of the obtained solid showed the formation of CuO nanoparticles with an average size of 34 nm.

  16. Spectroscopic and Computational Studies of an End-on Bound Superoxo-Cu(II) Complex: Geometric and Electronic Factors that Determine the Ground State

    PubMed Central

    Woertink, Julia S.; Tian, Li; Maiti, Debabrata; Lucas, Heather R.; Himes, Richard A.; Karlin, Kenneth D.; Neese, Frank; Würtele, Christian; Holthausen, Max; Bill, Eckhard; Sundermeyer, Jörg; Schindler, Siegfried; Solomon, Edward I.

    2010-01-01

    A variety of techniques including absorption, magnetic circular dichroism (MCD), variable-temperature, variable-field MCD (VTVH-MCD), and resonance Raman (rR) spectroscopies are combined with density function theory (DFT) calculations to elucidate the electronic structure of the end-on (η1) bound superoxo-Cu(II) complex [TMG3trenCuO2]+ (where TMG3tren is 1,1,1-tris[2-[N2-(1,1,3,3- tetramethylguanidino)]ethyl]amine). The spectral features of [TMG3trenCuO2]+ are assigned, including the first definitive assignment of a superoxo intraligand transition in a metal-superoxo complex, and a detailed description of end-on superoxo-Cu(II) bonding is developed. The lack of overlap between the two magnetic orbitals of [TMG3trenCuO2]+ eliminates antiferromagnetic coupling between the copper(II) and the superoxide, while the significant superoxo π*σ character of the copper dz2 orbital leads to its ferromagneticly coupled, triplet, ground state. PMID:20857998

  17. Nickel(II) complexes of pentadentate N5 ligands as catalysts for alkane hydroxylation by using m-CPBA as oxidant: a combined experimental and computational study.

    PubMed

    Sankaralingam, Muniyandi; Balamurugan, Mani; Palaniandavar, Mallayan; Vadivelu, Prabha; Suresh, Cherumuttathu H

    2014-09-01

    A new family of nickel(II) complexes of the type [Ni(L)(CH(3)CN)](BPh(4))(2), where L=N-methyl-N,N',N'-tris(pyrid-2-ylmethyl)-ethylenediamine (L1, 1), N-benzyl-N,N',N'-tris(pyrid-2-yl-methyl)-ethylenediamine (L2, 2), N-methyl-N,N'-bis(pyrid-2-ylmethyl)-N'-(6-methyl-pyrid-2-yl-methyl)-ethylenediamine (L3, 3), N-methyl-N,N'-bis(pyrid-2-ylmethyl)-N'-(quinolin-2-ylmethyl)-ethylenediamine (L4, 4), and N-methyl-N,N'-bis(pyrid-2-ylmethyl)-N'-imidazole-2-ylmethyl)-ethylenediamine (L5, 5), has been isolated and characterized by means of elemental analysis, mass spectrometry, UV/Vis spectroscopy, and electrochemistry. The single-crystal X-ray structure of [Ni(L(3))(CH(3)CN)](BPh(4))(2) reveals that the nickel(II) center is located in a distorted octahedral coordination geometry constituted by all the five nitrogen atoms of the pentadentate ligand and an acetonitrile molecule. In a dichloromethane/acetonitrile solvent mixture, all the complexes show ligand field bands in the visible region characteristic of an octahedral coordination geometry. They exhibit a one-electron oxidation corresponding to the Ni(II) /Ni(III) redox couple the potential of which depends upon the ligand donor functionalities. The new complexes catalyze the oxidation of cyclohexane in the presence of m-CPBA as oxidant up to a turnover number of 530 with good alcohol selectivity (A/K, 7.1-10.6, A=alcohol, K=ketone). Upon replacing the pyridylmethyl arm in [Ni(L1)(CH(3)CN)](BPh(4))(2) by the strongly σ-bonding but weakly π-bonding imidazolylmethyl arm as in [Ni(L5)(CH(3)CN)](BPh(4))(2) or the sterically demanding 6-methylpyridylmethyl ([Ni(L3)(CH(3)CN)](BPh(4))(2) and the quinolylmethyl arms ([Ni(L4)(CH(3)CN)](BPh(4))(2), both the catalytic activity and the selectivity decrease. DFT studies performed on cyclohexane oxidation by complexes 1 and 5 demonstrate the two spin-state reactivity for the high-spin [(N5)Ni(II)-O(.)] intermediate (ts1(hs), ts2(doublet)), which has a low-spin state located closely in

  18. Computation Modeling of Limb-bud Dysmorphogenesis: Predicting Cellular Dynamics and Key Events in Developmental Toxicity with a Multicellular Systems Model (FutureToxII)

    EPA Science Inventory

    Congenital limb malformations are among the most frequent malformation occurs in humans, with a frequency of about 1 in 500 to 1 in 1000 human live births. ToxCast is profiling the bioactivity of thousands of chemicals based on high-throughput (HTS) and computational methods that...

  19. Project SOUL: Computer Training Program for High School Students from Disadvantaged Areas. Part II, The Keypunch and Data Processing Courses. Technical Report.

    ERIC Educational Resources Information Center

    Woolever, James

    "Project SOUL" is a summer program in which disadvantaged high school students are given computer training. This section describes the content of the Keypunch and Data Processing Courses conducted in 1970. One or both of these descriptions include course objectives, course outline, teaching guide, and methods of instruction and evaluation. (MK)

  20. Computer Based Learning in the Soviet Union--II. A Report on a Study Visit to Moscow, November-December 1978.

    ERIC Educational Resources Information Center

    Rushby, N. J.

    This report examines the state of computer based learning (CBL) in the Soviet Union based upon information gained during a visit to the Moscow Institute of Steel and Alloys, Moscow State University, and the Institute for Problems of Higher Schools. The visit had two aims: to study the political, educational, and technological pressures on CBL in…

  1. A Guide to Computer Simulations of Three Adaptive Instructional Models for the Advanced Instructional System Phases II and III. Final Report.

    ERIC Educational Resources Information Center

    Hansen, Duncan N.; And Others

    Computer simulations of three individualized adaptive instructional models (AIM) were undertaken to determine if these models function as prescribed in Air Force technical training programs. In addition, the project sought to develop a user's guide for effective understanding of adaptive models during field implementation. Successful simulations…

  2. Seismic, side-scan survey, diving, and coring data analyzed by a Macintosh II sup TM computer and inexpensive software provide answers to a possible offshore extension of landslides at Palos Verdes Peninsula, California

    SciTech Connect

    Dill, R.F. ); Slosson, J.E. ); McEachen, D.B. )

    1990-05-01

    A Macintosh II{sup TM} computer and commercially available software were used to analyze and depict the topography, construct an isopach sediment thickness map, plot core positions, and locate the geology of an offshore area facing an active landslide on the southern side of Palos Verdes Peninsula California. Profile data from side scan sonar, 3.5 kHz, and Boomer subbottom, high-resolution seismic, diving, echo sounder traverses, and cores - all controlled with a mini Ranger II navigation system - were placed in MacGridzo{sup TM} and WingZ{sup TM} software programs. The computer-plotted data from seven sources were used to construct maps with overlays for evaluating the possibility of a shoreside landslide extending offshore. The poster session describes the offshore survey system and demonstrates the development of the computer data base, its placement into the MacGridzo{sup TM} gridding program, and transfer of gridded navigational locations to the WingZ{sup TM} data base and graphics program. Data will be manipulated to show how sea-floor features are enhanced and how isopach data were used to interpret the possibility of landslide displacement and Holocene sea level rise. The software permits rapid assessment of data using computerized overlays and a simple, inexpensive means of constructing and evaluating information in map form and the preparation of final written reports. This system could be useful in many other areas where seismic profiles, precision navigational locations, soundings, diver observations, and core provide a great volume of information that must be compared on regional plots to develop of field maps for geological evaluation and reports.

  3. Interactions of the "piano-stool" [ruthenium(II)(η(6) -arene)(quinolone)Cl](+) complexes with water; DFT computational study.

    PubMed

    Zábojníková, Tereza; Cajzl, Radim; Kljun, Jakob; Chval, Zdeněk; Turel, Iztok; Burda, Jaroslav V

    2016-07-15

    Full optimizations of stationary points along the reaction coordinate for the hydration of several quinolone Ru(II) half-sandwich complexes were performed in water environment using the B3PW91/6-31+G(d)/PCM/UAKS method. The role of diffuse functions (especially on oxygen) was found crucial for correct geometries along the reaction coordinate. Single-point (SP) calculations were performed at the B3LYP/6-311++G(2df,2pd)/DPCM/saled-UAKS level. In the first part, two possible reaction mechanisms-associative and dissociative were compared. It was found that the dissociative mechanism of the hydration process is kinetically slightly preferred. Another important conclusion concerns the reaction channels. It was found that substitution of chloride ligand (abbreviated in the text as dechlorination reaction) represents energetically and kinetically the most feasible pathway. In the second part the same hydration reaction was explored for reactivity comparison of the Ru(II)-complexes with several derivatives of nalidixic acid: cinoxacin, ofloxacin, and (thio)nalidixic acid. The hydration process is about four orders of magnitude faster in a basic solution compared to neutral/acidic environment with cinoxacin and nalidixic acid as the most reactive complexes in the former and latter environments, respectively. The explored hydration reaction is in all cases endergonic; nevertheless the endergonicity is substantially lower (by ∼6 kcal/mol) in basic environment. © 2016 Wiley Periodicals, Inc. PMID:27185047

  4. Computational photochemistry of the azobenzene scaffold of Sudan I and Orange II dyes: excited-state proton transfer and deactivation via conical intersections.

    PubMed

    Guan, Pei-Jie; Cui, Ganglong; Fang, Qiu

    2015-03-16

    We employed the complete active space self-consistent field (CASSCF) and its multistate second-order perturbation (MS-CASPT2) methods to explore the photochemical mechanism of 2-hydroxyazobenzene, the molecular scaffold of Sudan I and Orange II dyes. It was found that the excited-state intramolecular proton transfer (ESIPT) along the bright diabatic (1) ππ* state is barrierless and ultrafast. Along this diabatic (1) ππ* relaxation path, the system can jump to the dark (1) nπ* state via the (1) ππ*/(1) nπ* crossing point. However, ESIPT in this dark state is largely inhibited owing to a sizeable barrier. We also found two deactivation channels that decay (1) ππ* keto and (1) nπ* enol species to the ground state via two energetically accessible S1 /S0 conical intersections. Finally, we encountered an interesting phenomenon in the excited-state hydrogen-bonding strength: it is reinforced in the (1) ππ* state, whereas it is reduced in the (1) nπ* state. The present work sets the stage for understanding the photophysics and photochemistry of Sudan I-IV, Orange II, Ponceau 2R, Ponceau 4R, and azo violet. PMID:25572608

  5. Computer Center: Software Review.

    ERIC Educational Resources Information Center

    Duhrkopf, Richard, Ed.; Belshe, John F., Ed.

    1988-01-01

    Reviews a software package, "Mitosis-Meiosis," available for Apple II or IBM computers with colorgraphics capabilities. Describes the documentation, presentation and flexibility of the program. Rates the program based on graphics and usability in a biology classroom. (CW)

  6. Computer analysis of human esophageal peristalsis and lower esophageal sphincter pressure. II. An interactive system for on-line data collection and analysis.

    PubMed

    Castell, J A; Castell, D O

    1986-11-01

    A computer program has been written to directly read and analyze esophageal manometric tracings on-line using low-cost off-the-shelf microcomputer hardware. The system consists of an Apple IIe microcomputer and an Interactive Microwave Inc. ADALAB Data Acquisition System with an AI13 fast A/D Multiplexer. The primary program is in BASIC with ASSEMBLY language subroutines for data collection. Data are collected through the voltage output of a Hewlett-Packard recorder at 30 points per second on four channels for lower esophageal sphincter pressures (LESP) and three channels for peristaltic waves. Computer-determined values for LESP and wave parameters showed excellent correlation with mean values as read by five individuals experienced in esophageal manometry. PMID:3769705

  7. Can Early Computed Tomography Angiography after Endovascular Aortic Aneurysm Repair Predict the Need for Reintervention in Patients with Type II Endoleak?

    SciTech Connect

    Dudeck, O.; Schnapauff, D.; Herzog, L.; Löwenthal, D.; Bulla, K.; Bulla, B.; Halloul, Z.; Meyer, F.; Pech, M.; Gebauer, B.; Ricke, J.

    2015-02-15

    PurposeThis study was designed to identify parameters on CT angiography (CTA) of type II endoleaks following endovascular aortic aneurysm repair (EVAR) for abdominal aortic aneurysm (AAA), which can be used to predict the subsequent need for reinterventions.MethodsWe retrospectively identified 62 patients with type II endoleak who underwent early CTA in mean 3.7 ± 1.9 days after EVAR. On the basis of follow-up examinations (mean follow-up period 911 days; range, 373–1,987 days), patients were stratified into two groups: those who did (n = 18) and those who did not (n = 44) require reintervention. CTA characteristics, such as AAA, endoleak, as well as nidus dimensions, patency of the inferior mesenteric artery, number of aortic branch vessels, and the pattern of endoleak appearance, were recorded and correlated with the clinical outcome.ResultsUnivariate and receiver operating characteristic curve regression analyses revealed significant differences between the two groups for the endoleak volume (surveillance group: 1391.6 ± 1427.9 mm{sup 3}; reintervention group: 3227.7 ± 2693.8 mm{sup 3}; cutoff value of 2,386 mm{sup 3}; p = 0.002), the endoleak diameter (13.6 ± 4.3 mm compared with 25.9 ± 9.6 mm; cutoff value of 19 mm; p < 0.0001), the number of aortic branch vessels (2.9 ± 1.2 compared with 4.2 ± 1.4 vessels; p = 0.001), as well as a “complex type” endoleak pattern (13.6 %, n = 6 compared with 44.4 %, n = 8; p = 0.02).ConclusionsEarly CTA can predict the future need for reintervention in patients with type II endoleak. Therefore, treatment decision should be based not only on aneurysm enlargement alone but also on other imaging characteristics.

  8. User manual for GEOCITY: a computer model for cost analysis of geothermal district-heating-and-cooling systems. Volume II. Appendices

    SciTech Connect

    Huber, H.D.; Fassbender, L.L.; Bloomster, C.H.

    1982-09-01

    The purpose of this model is to calculate the costs of residential space heating, space cooling, and sanitary water heating or process heating (cooling) using geothermal energy from a hydrothermal reservoir. The model can calculate geothermal heating and cooling costs for residential developments, a multi-district city, or a point demand such as an industrial factory or commercial building. Volume II contains all the appendices, including cost equations and models for the reservoir and fluid transmission system and the distribution system, descriptions of predefined residential district types for the distribution system, key equations for the cooling degree hour methodology, and a listing of the sample case output. Both volumes include the complete table of contents and lists of figures and tables. In addition, both volumes include the indices for the input parameters and subroutines defined in the user manual.

  9. Utilizing clouds for Belle II

    NASA Astrophysics Data System (ADS)

    Sobie, R. J.

    2015-12-01

    This paper describes the use of cloud computing resources for the Belle II experiment. A number of different methods are used to exploit the private and opportunistic clouds. Clouds are making significant contributions to the generation of Belle II MC data samples and it is expected that their impact will continue to grow over the coming years.

  10. A computational model for the rise and dispersion of wind-blown, buoyancy-driven plumes—II. Linearly stratified atmosphere

    NASA Astrophysics Data System (ADS)

    Zhang, Xiaoming; Ghoniem, Ahmed F.

    A multi-dimensional computational model of wind-blown, buoyancy-driven flows is applied to study the effect of atmospheric stratification on the rise and dispersion of plumes. The model utilizes Lagrangian transport elements, distributed in the plane of the plume cross section normal to the wind direction, to caoture the evolution of the vorticity and density field, and another set of elements to model the dynamics in the atmosphere surrounding the plume. Solutions are obtained for a case in which atmospheric density changes linearly with height. Computational results show that, similar to the case of a neutrally stratified atmosphere, the plume acquires a kidney-shaped cross section which persists for a long distance downstream the source and may bifurcate into separate and distinct lumps. Baroclinic vortivity generated both along the plume boundary and in the surroundings is used to explain the origin of the distortion experienced by the plume and the inhibiting effect of a stratified atmosphere, respectively. The vorticity within the plume cross section forms two large-scale coherent eddies which are responsible for the plume motion and the entrainment. Prior to reaching the equilibrium height, the computed plume trajectory is found to follow the two-thirds law, when extended to include the initial plume size, reasonably well. Entrainment and added mass coefficients equal to 0.49 and 0.7 respectively, are obtained from the numerical results over a wide range of the buoyancy ratio, defined as the ratio between the plume buoyancy and the degree of background stratification. In the case of strong stratification, the plume trajectory shows weak, fast decaying oscillations around the equilibrium height.

  11. XTROEM-FV: a new code for computational astrophysics based on very high order finite-volume methods - II. Relativistic hydro- and magnetohydrodynamics

    NASA Astrophysics Data System (ADS)

    Núñez-de la Rosa, Jonatan; Munz, Claus-Dieter

    2016-04-01

    In this work we discuss the extension of the XTROEM-FV code to relativistic hydrodynamics and magnetohydrodynamics. XTROEM-FV is a simulation package for computational astrophysics based on very high order finite-volume methods on Cartesian coordinates. Arbitrary spatial high order of accuracy is achieved with a WENO reconstruction operator, and the time evolution is carried out with a strong-stability preserving Runge-Kutta scheme. In XTROEM-FV has been implemented a cheap, robust, and accurate shock capturing strategy for handling complex shock waves problems, typical in an astrophysical environment. The divergence constraint of the magnetic field is tackled with the generalized Lagrange multiplier divergence cleaning approach. Numerical computations of smooth flows for the relativistic hydrodynamics and magnetohydrodynamics equations are performed and confirm the high order accuracy of the main reconstruction algorithm for such kind of flows. XTROEM-FV has been subject to a comprehensive numerical benchmark, especially for complex flows configurations within an astrophysical context. Computations of problems with shocks with very high order reconstruction operators up to seventh order are reported. For instance, one-dimensional shock tubes problems for relativistic hydrodynamics and magnetohydrodynamics, as well as two-dimensional flows like the relativistic double Mach reflection problem, the interaction of a shock wave with a bubble, the relativistic Orszag-Tang vortex, the cylindrical blast wave problem, the rotor problem, the Kelvin-Helmholtz instability, and an astrophysical slab jet. XTROEM-FV represents a new attempt to simulate astrophysical flow phenomena with very high order numerical methods.

  12. XTROEM-FV: a new code for computational astrophysics based on very high order finite-volume methods - II. Relativistic hydro- and magnetohydrodynamics

    NASA Astrophysics Data System (ADS)

    Núñez-de la Rosa, Jonatan; Munz, Claus-Dieter

    2016-07-01

    In this work, we discuss the extension of the XTROEM-FV code to relativistic hydrodynamics and magnetohydrodynamics. XTROEM-FV is a simulation package for computational astrophysics based on very high order finite-volume methods on Cartesian coordinates. Arbitrary spatial high order of accuracy is achieved with a weighted essentially non-oscillatory (WENO) reconstruction operator, and the time evolution is carried out with a strong stability preserving Runge-Kutta scheme. In XTROEM-FV has been implemented a cheap, robust, and accurate shock-capturing strategy for handling complex shock waves problems, typical in an astrophysical environment. The divergence constraint of the magnetic field is tackled with the generalized Lagrange multiplier divergence cleaning approach. Numerical computations of smooth flows for the relativistic hydrodynamics and magnetohydrodynamics equations are performed and confirm the high-order accuracy of the main reconstruction algorithm for such kind of flows. XTROEM-FV has been subject to a comprehensive numerical benchmark, especially for complex flows configurations within an astrophysical context. Computations of problems with shocks with very high order reconstruction operators up to seventh order are reported. For instance, one-dimensional shock tubes problems for relativistic hydrodynamics and magnetohydrodynamics, as well as two-dimensional flows like the relativistic double Mach reflection problem, the interaction of a shock wave with a bubble, the relativistic Orszag-Tang vortex, the cylindrical blast wave problem, the rotor problem, the Kelvin-Helmholtz instability, and an astrophysical slab jet. XTROEM-FV represents a new attempt to simulate astrophysical flow phenomena with very high order numerical methods.

  13. Initial dosimetric experience with mega voltage computed tomography detectors and estimation of pre and post-repair dosimetric parameters of a first Helical Hi-Art II tomotherapy machine in India.

    PubMed

    Kinhikar, Rajesh A; Master, Zubin; Dhote, Dipak S; Deshpande, Deepak D

    2009-04-01

    A Helical Tomotherapy (HT) Hi-Art II (TomoTherapy, Inc., Madison, WI, USA) has been one of the important innovations to help deliver IMRT with image guidance. On-board, mega voltage computed tomography (MVCT) detectors are used for imaging and dosimetric purpose. The two objectives of this study are: (i) To estimate the dosimetric and general capability (TomoImage registration, reconstruction, contrast and spatial resolution, artifacts-free image and dose in TomoImage) of on-board MVCT detectors. (ii) To measure the dosimetric parameters (output and energy) following major repair. The MVCT detectors also estimated the rotational output constancy well. During this study, dosimetric tests were repeated after replacing MVCT detectors and the target. fixed-gantry/fixed-couch measurements were measured daily to investigate; the system stability. Thermoluminescense dosimeter (TLD) was used during both the measurements subsequently. The MVCT image quality with old and new detectors was comparable and hence acceptable clinically. The spatial resolution was optimal and the dose during TomoImage was 2 cGy (well within the manufacturer tolerance of 4 cGy). The results of lateral beam profiles showed an excellent agreement between the two normalized plots. The output from the rotational procedure revealed 99.7% while the energy was consistent over a period of twelve months. The Hi-Art II system has maintained its calibration to within +/- 2% and energy to within +/- 1.5% over the initial twelve-month period. Based on the periodic measurements for rotational output and consistency in the lateral beam profile shape, the on-board detector proved to be a viable dosimetric quality assurance tool for IMRT with Tomotherapy. Tomotherapy was stable from the dosimetric point of view during the twelve-month period. PMID:20098540

  14. Computer-assisted design of surface coils used in magnetic resonance imaging. II. Rotational discrimination nonlinear regression analysis and the design of surface coils.

    PubMed

    Letcher, J H

    1989-01-01

    For a number of reasons, it is desirable to fabricate coils which, for a known current, shall produce predetermined values of the magnetic field intensity at a number of points within a nuclear magnetic resonance imager. The calculation of the magnetic field intensity at a set of points involves the integration of the Biot-Savart equation for all components of the segments of conductor which make up the coil. This process in itself is a rather formidable task. When this process is parameterized in terms of coil diameter, coil spacing, etc. the problem is to determine the values of these parameters to match values of magnetic field intensities which are desired. The problem thereby increases in complexity to the point where, by ordinary methods, the problem becomes intractable. A generalized solution technique has been developed on a digital computer to implement the rotational discrimination nonlinear regression techniques of Faris, Law and Letcher to find the best solution to this problem. The problem is posed by integrating the Biot-Savart equation. This produces algebraic expressions for incorporation into the optimization program which is executed on a computer in a conversational mode. This technique was employed to specify the dimensions of a rectangular surface coil for the investigation of the whole human spine. PMID:2630841

  15. Relationships (II) of International Classification of High-resolution Computed Tomography for Occupational and Environmental Respiratory Diseases with ventilatory functions indices for parenchymal abnormalities

    PubMed Central

    TAMURA, Taro; SUGANUMA, Narufumi; HERING, Kurt G.; VEHMAS, Tapio; ITOH, Harumi; AKIRA, Masanori; TAKASHIMA, Yoshihiro; HIRANO, Harukazu; KUSAKA, Yukinori

    2015-01-01

    The International Classification of High-Resolution Computed Tomography (HRCT) for Occupational and Environmental Respiratory Diseases (ICOERD) is used to screen and diagnose respiratory illnesses. Using univariate and multivariate analysis, we investigated the relationship between subject characteristics and parenchymal abnormalities according to ICOERD, and the results of ventilatory function tests (VFT). Thirty-five patients with and 27 controls without mineral-dust exposure underwent VFT and HRCT. We recorded all subjects’ occupational history for mineral dust exposure and smoking history. Experts independently assessed HRCT using the ICOERD parenchymal abnormalities (Items) grades for well-defined rounded opacities (RO), linear and/or irregular opacities (IR), and emphysema (EM). High-resolution computed tomography showed that 11 patients had RO; 15 patients, IR; and 19 patients, EM. According to the multiple regression model, age and height had significant associations with many indices ventilatory functions such as vital capacity, forced vital capacity, and forced expiratory volume in 1 s (FEV1). The EM summed grades on the upper, middle, and lower zones of the right and left lungs also had significant associations with FEV1 and the maximum mid-expiratory flow rate. The results suggest the ICOERD notation is adequate based on the good and significant multiple regression modeling of ventilatory function with the EM summed grades. PMID:25810443

  16. A comparison of the COG and MCNP codes in computational neutron capture therapy modeling, Part II: gadolinium neutron capture therapy models and therapeutic effects.

    PubMed

    Wangerin, K; Culbertson, C N; Jevremovic, T

    2005-08-01

    The goal of this study was to evaluate the COG Monte Carlo radiation transport code, developed and tested by Lawrence Livermore National Laboratory, for gadolinium neutron capture therapy (GdNCT) related modeling. The validity of COG NCT model has been established for this model, and here the calculation was extended to analyze the effect of various gadolinium concentrations on dose distribution and cell-kill effect of the GdNCT modality and to determine the optimum therapeutic conditions for treating brain cancers. The computational results were compared with the widely used MCNP code. The differences between the COG and MCNP predictions were generally small and suggest that the COG code can be applied to similar research problems in NCT. Results for this study also showed that a concentration of 100 ppm gadolinium in the tumor was most beneficial when using an epithermal neutron beam. PMID:16010124

  17. Conception of a course for professional training and education in the field of computer and mobile forensics: Part II: Android Forensics

    NASA Astrophysics Data System (ADS)

    Kröger, Knut; Creutzburg, Reiner

    2013-03-01

    The growth of Android in the mobile sector and the interest to investigate these devices from a forensic point of view has rapidly increased. Many companies have security problems with mobile devices in their own IT infrastructure. To respond to these incidents, it is important to have professional trained staff. Furthermore, it is necessary to further train their existing employees in the practical applications of mobile forensics owing to the fact that a lot of companies are trusted with very sensitive data. Inspired by these facts, this paper - a continuation of a paper of January 2012 [1] which showed the conception of a course for professional training and education in the field of computer and mobile forensics - addresses training approaches and practical exercises to investigate Android mobile devices.

  18. A computer model allowing maintenance of large amounts of genetic variability in Mendelian populations. II. The balance of forces between linkage and random assortment.

    PubMed

    Wills, C; Miller, C

    1976-02-01

    It is shown, through theory and computer simulations of outbreeding Mendelian populations, that there may be conditions under which a balance is struck between two facotrs. The first is the advantage of random assortment, which will, when multilocus selection is for intermediate equilibrium values, lead to higher average heterozygosity than when linkage is introduced. There is some indication that random assortment is also advantageous when selection is toward a uniform distribution of equilibrium values. The second factor is the advantage of linkage between loci having positive epistatic interactions. When multilocus selection is for a bimodal distribution of equilibrium values an early advantage of random assortment is replaced by a later disadvantage. Linkage disequilibrium, which in finite populations is increased only by random or selective sampling, may hinder the movement of alleles to their selective equilibria, thus leading to the advantage of random assortment.-Some consequences of this approach to the structure of natural populations are discussed. PMID:1261798

  19. The Computer Bulletin Board.

    ERIC Educational Resources Information Center

    Batt, Russell, Ed.

    1988-01-01

    Describes three situations in which computer software was used in a chemistry laboratory. Discusses interfacing voltage output instruments with Apple II computers and using spreadsheet programs to simulate gas chromatography and analysis of kinetic data. Includes information concerning procedures, hardware, and software used in each situation. (CW)

  20. Computer based screening for novel inhibitors against Vibrio cholerae using NCI diversity set-II: an alternative approach by targeting transcriptional activator ToxT.

    PubMed

    Mondal, Shakhinur Islam; Khadka, Bijendra; Akter, Arzuba; Roy, Pradip Kumar; Sultana, Razia

    2014-06-01

    Cholera is a severe diarrheal disease caused by Vibrio cholerae and remains as a major health risk in developing countries. The emergence and spread of multi-drug resistant V. cholerae strains during the past two decades is now a major problem in the treatment of cholera and have created the urgent need for the development of novel therapeutic agents. Targeting transcriptional factor is now a novel approach to tackle the development of multi-drug resistant strain. In the recent year virtual high throughput screening has emerged as a widely accepted powerful technology in the identification of novel and diverse lead. This study provides new insight to the search for new potent and selective inhibitors that still remains necessary to avoid the risk of possible resistance and reduce toxicity and side effects of currently available cholera drugs. The publications of high resolution X-ray structure of V. cholerae ToxT has open the way to the structure based virtual screening to identify new small molecular inhibitors which still remain necessary to avoid the risk of possible resistance and reduce toxicity and side effects of currently available cholera drugs. In this study we have performed structure based virtual screening approach using NCI diversity set-II to look for novel inhibitor of ToxT and proposed eight candidate compounds with high scoring function. Thus from complex scoring and binding ability it is elucidated that these compounds could be the promising inhibitors or could be developed as novel lead compounds for drug design against cholera. PMID:25172449

  1. The spectroscopic characterization, photochromism of cadmium(II)-iodo complexes of 1-alkyl-2-(arylazo)imidazoles and DFT computation of representative complexes.

    PubMed

    Sen, Chandana; Nandi, Avijit; Mallick, Debashis; Mondal, Sudipa; Sarker, Kamal Krishna; Sinha, Chittaranjan

    2015-02-25

    [Cd(Raai-C(n)H(2n+1))(μ-I)I]2 and [Cd(Raai-C(n)H(2n+1))2I2] are synthesized by the reaction of CdI2 with 1-alkyl-2-(arylazo)imidazole (Raai-C(n)H(2n+1), n=4, 6, 8) in MeOH in 1:1 and 1:2 M ratio of salt and ligands, respectively. The complexes have been characterized by spectral data (UV-Vis, IR, (1)H NMR, Mass). The coordinated Raai-C(n)H(2n+1) shows photochromism, E(trans)-to-Z(cis) isomerisation, upon UV light irradiation. The reverse process, Z-to-E, is very slow in visible light irradiation process while the reaction is sensitive to change of reaction temperature. The quantum yields (ϕE→Z) for E-to-Z and the activation energy (Ea) of Z-to-E isomerisation are calculated and found that the complexes show subordinate results compared to free ligand. DFT computations of two representative complexes were carried out to explain the spectral and photochromic phenomena. PMID:25282023

  2. Self-consistent phonons revisited. II. A general and efficient method for computing free energies and vibrational spectra of molecules and clusters

    NASA Astrophysics Data System (ADS)

    Brown, Sandra E.; Georgescu, Ionuţ; Mandelshtam, Vladimir A.

    2013-01-01

    The self-consistent phonons (SCP) method provides a consistent way to include anharmonic effects when treating a many-body quantum system at thermal equilibrium. The system is then described by an effective temperature-dependent harmonic Hamiltonian, which can be used to estimate the system's properties, such as its free energy or its vibrational spectrum. The numerical bottleneck of the method is the evaluation of Gaussian averages of the potential energy and its derivatives. Several algorithmic ideas/tricks are introduced to reduce the cost of such integration by orders of magnitude, e.g., relative to that of the previous implementation of the SCP approach by Calvo et al. [J. Chem. Phys. 133, 074303 (2010), 10.1063/1.3465554]. One such algorithmic improvement is the replacement of standard Monte Carlo integration by quasi-Monte Carlo integration utilizing low-discrepancy sequences. The performance of the method is demonstrated on the calculation of vibrational frequencies of pyrene. It is then applied to compute the free energies of five isomers of water hexamer using the WHBB potential of Bowman and co-workers [J. Chem. Phys. 134, 094509 (2011), 10.1063/1.3554905]. The present results predict the hexamer prism being thermodynamically most stable, with the free energy of the hexamer cage being about 0.2 kcal mol-1 higher at all temperatures below T = 200 K.

  3. Benefits and risks of fish consumption Part II. RIBEPEIX, a computer program to optimize the balance between the intake of omega-3 fatty acids and chemical contaminants.

    PubMed

    Domingo, José L; Bocio, Ana; Martí-Cid, Roser; Llobet, Juan M

    2007-02-12

    In recent years, and based on the importance of fish as a part of a healthy diet, there has been a notable promotion of fish and seafood consumption. However, a number of recent studies have shown that fish may be a potential source of exposure to chemical pollutants, some of them with well known adverse effects on human health. Recently, we determined in 14 edible marine species the concentrations of eicosapentaenoic acid (EPA) and docosohexaenoic acid (DHA), as well as those of a number of chemical contaminants: Cd, Hg, Pb, polychlorinated dibenzo-p-dioxins and furans, polychlorinated biphenyls, hexachlorobenzene, polycyclic aromatic hydrocarbons, polychlorinated naphthalenes, polybrominated diphenylethers and polychlorinated diphenylethers. To quantitative establish the intake of these pollutants (risks) versus that of EPA+DHA (benefits), we designed a simple computer program, RIBEPEIX. The concentrations of EPA, DHA, and the chemical pollutants were introduced into the program. We here present how RIBEPEIX may be used as an easy tool to optimize fish consumption: most suitable species, frequency of consumption, and size of meals. RIBEPEIX can be useful not only for professionals (cardiologists, general physicians, nutritionists, toxicologists, etc.), but also for the general population. It is available at: . PMID:17178182

  4. Improved computational model (AQUIFAS) for activated sludge, integrated fixed-film activated sludge, and moving-bed biofilm reactor systems, part II: multilayer biofilm diffusional model.

    PubMed

    Sen, Dipankar; Randall, Clifford W

    2008-07-01

    Research was undertaken to develop a diffusional model of the biofilm that can be applied in lieu of a semi-empirical model to upgrade an activated sludge system to an integrated fixed-film activated sludge (IFAS) or moving-bed biofilm reactor (MBBR) system. The model has been developed to operate with up to 12 cells (reactors) in series, with biofilm media incorporated to one or more of the zone cells, except the anaerobic zone cells. The values of the kinetic parameters for the model were measured using pilot-scale activated sludge, IFAS, and MBBR systems. The biofilm is divided into 12 layers and has a stagnant liquid layer. Diffusion and substrate utilization are calculated for each layer. The equations are solved simultaneously using a finite difference technique. The biofilm flux model is then linked to the activated sludge model. Advanced features include the ability to compute the biofilm thickness and the effect of biofilm thickness on performance. The biofilm diffusional model is also used to provide information and create a table of biofilm yields at different substrate concentrations that can be used in the semi-empirical model. PMID:18710146

  5. The spectroscopic characterization, photochromism of cadmium(II)-iodo complexes of 1-alkyl-2-(arylazo)imidazoles and DFT computation of representative complexes

    NASA Astrophysics Data System (ADS)

    Sen, Chandana; Nandi, Avijit; Mallick, Debashis; Mondal, Sudipa; Sarker, Kamal Krishna; Sinha, Chittaranjan

    2015-02-01

    [Cd(Raai-CnH2n+1)(μ-I)I]2 and [Cd(Raai-CnH2n+1)2I2] are synthesized by the reaction of CdI2 with 1-alkyl-2-(arylazo)imidazole (Raai-CnH2n+1, n = 4, 6, 8) in MeOH in 1:1 and 1:2 M ratio of salt and ligands, respectively. The complexes have been characterized by spectral data (UV-Vis, IR, 1H NMR, Mass). The coordinated Raai-CnH2n+1 shows photochromism, E(trans)-to-Z(cis) isomerisation, upon UV light irradiation. The reverse process, Z-to-E, is very slow in visible light irradiation process while the reaction is sensitive to change of reaction temperature. The quantum yields (ϕE→Z) for E-to-Z and the activation energy (Ea) of Z-to-E isomerisation are calculated and found that the complexes show subordinate results compared to free ligand. DFT computations of two representative complexes were carried out to explain the spectral and photochromic phenomena.

  6. Dynamic multiple scattering theory of the Huggins coefficient for discrete Gaussian chains. II. Numerical computations of the frequency dependence and steady state limit

    NASA Astrophysics Data System (ADS)

    Perico, Angelo; La Ferla, Roberto; Freed, Karl F.

    1987-05-01

    Numerical calculations are presented for the frequency dependent Huggins coefficient based on the formal derivation provided in paper I using the dynamical multiple scattering theory for discrete Gaussian chains. The calculations employ fast Fourier transform methods and confirm the analytic complexity of this frequency dependence as previously anticipated from our calculations of the concentration dependence of the normal mode autocorrelation function. The harmonic spring model is considered because this simple limit is amenable to closed form solution, displaying the frequency dependence of the relaxation rates and providing a useful check on the difficult numerical computations for higher numbers n of beads. The steady state Huggins coefficient is also calculated with carefully optimized Gauss-Laguerre quadrature methods which permit extrapolation to n→∞. The calculated steady state value of 0.33 lies below experimental data for theta solutions, and an extensive discussion of the experimental data is provided to understand the discrepancy. One major factor, suggested by Schrag, arises from a strong concentration dependence of the individual bead friction coefficient.

  7. Estimation of energetic efficiency of heat supply in front of the aircraft at supersonic accelerated flight. Part II. Mathematical model of the trajectory boost part and computational results

    NASA Astrophysics Data System (ADS)

    Latypov, A. F.

    2009-03-01

    The fuel economy was estimated at boost trajectory of aerospace plane during energy supply to the free stream. Initial and final velocities of the flight were given. A model of planning flight above cold air in infinite isobaric thermal wake was used. The comparison of fuel consumption was done at optimal trajectories. The calculations were done using a combined power plant consisting of ramjet and liquid-propellant engine. An exergy model was constructed in the first part of the paper for estimating the ramjet thrust and specific impulse. To estimate the aerodynamic drag of aircraft a quadratic dependence on aerodynamic lift is used. The energy for flow heating is obtained at the sacrifice of an equivalent decrease of exergy of combustion products. The dependencies are obtained for increasing the range coefficient of cruise flight at different Mach numbers. In the second part of the paper, a mathematical model is presented for the boost part of the flight trajectory of the flying vehicle and computational results for reducing the fuel expenses at the boost trajectory at a given value of the energy supplied in front of the aircraft.

  8. A 2-D spectral-element method for computing spherical-earth seismograms-II. Waves in solid-fluid media

    NASA Astrophysics Data System (ADS)

    Nissen-Meyer, Tarje; Fournier, Alexandre; Dahlen, F. A.

    2008-09-01

    We portray a dedicated spectral-element method to solve the elastodynamic wave equation upon spherically symmetric earth models at the expense of a 2-D domain. Using this method, 3-D wavefields of arbitrary resolution may be computed to obtain Fréchet sensitivity kernels, especially for diffracted arrivals. The meshing process is presented for varying frequencies in terms of its efficiency as measured by the total number of elements, their spacing variations and stability criteria. We assess the mesh quantitatively by defining these numerical parameters in a general non-dimensionalized form such that comparisons to other grid-based methods are straightforward. Efficient-mesh generation for the PREM example and a minimum-messaging domain decomposition and parallelization strategy lay foundations for waveforms up to frequencies of 1 Hz on moderate PC clusters. The discretization of fluid, solid and respective boundary regions is similar to previous spectral-element implementations, save for a fluid potential formulation that incorporates the density, thereby yielding identical boundary terms on fluid and solid sides. We compare the second-order Newmark time extrapolation scheme with a newly implemented fourth-order symplectic scheme and argue in favour of the latter in cases of propagation over many wavelengths due to drastic accuracy improvements. Various validation examples such as full moment-tensor seismograms, wavefield snapshots, and energy conservation illustrate the favourable behaviour and potential of the method.

  9. Computed tomography of the abdomen of calves during the first 105 days of life: II. Liver, spleen, and small and large intestines.

    PubMed

    Braun, U; Schnetzler, C; Augsburger, H; Müller, U; Dicht, S; Ohlerth, S

    2014-05-01

    Computed tomography (CT) findings of the liver, spleen and intestines of five healthy calves during six examinations in the first 105 days of life were compared with corresponding cadaver slices. The liver was located in the right hemiabdomen adjacent to the diaphragm and right abdominal wall. The caudal vena cava was seen dorsomedially and the portal vein further ventrally. The umbilical vein was seen running from the navel to the liver in all calves in the first scan and in four calves in the second scan. The spleen ran dorsoventrally adjacent to the costal part of the left abdominal wall and appeared sickle-shaped on transverse images. Differentiation of small and large intestines was only possible when the former contained fluid content and the latter gaseous content. The small intestine was in the left hemiabdomen dorsal to the abomasum and caudodorsal to the rumen at the first two examinations. Growth of the forestomachs caused displacement of the small intestine to the right and toward the ventral abdomen caudal to the liver and adjacent to the right abdominal wall. The large intestine was located caudodorsally, and the typical features of the spiral colon were apparent in the dorsal plane. The location of the caecum varied from dorsal to the spiral colon to adjacent to the right abdominal wall with the apex always pointing caudally. The rectum was easily identified in the pelvic region. The size, volume and density of the described organs throughout the study are shown in several tables. PMID:24794236

  10. Scalable evaluation of polarization energy and associated forces in polarizable molecular dynamics: II. Toward massively parallel computations using smooth particle mesh Ewald.

    PubMed

    Lagardère, Louis; Lipparini, Filippo; Polack, Étienne; Stamm, Benjamin; Cancès, Éric; Schnieders, Michael; Ren, Pengyu; Maday, Yvon; Piquemal, Jean-Philip

    2015-06-01

    In this article, we present a parallel implementation of point dipole-based polarizable force fields for molecular dynamics (MD) simulations with periodic boundary conditions (PBC). The smooth particle mesh Ewald technique is combined with two optimal iterative strategies, namely, a preconditioned conjugate gradient solver and a Jacobi solver in conjunction with the direct inversion in the iterative subspace for convergence acceleration, to solve the polarization equations. We show that both solvers exhibit very good parallel performances and overall very competitive timings in an energy and force computation needed to perform a MD step. Various tests on large systems are provided in the context of the polarizable AMOEBA force field as implemented in the newly developed Tinker-HP package, which is the first implementation of a polarizable model that makes large-scale experiments for massively parallel PBC point dipole models possible. We show that using a large number of cores offers a significant acceleration of the overall process involving the iterative methods within the context of SPME and a noticeable improvement of the memory management, giving access to very large systems (hundreds of thousands of atoms) as the algorithm naturally distributes the data on different cores. Coupled with advanced MD techniques, gains ranging from 2 to 3 orders of magnitude in time are now possible compared to nonoptimized, sequential implementations, giving new directions for polarizable molecular dynamics with periodic boundary conditions using massively parallel implementations. PMID:26575557

  11. Computational fluid dynamics modeling of mass-transfer behavior in a bioreactor for hairy root culture. II. Analysis of ultrasound-intensified process.

    PubMed

    Liu, Rui; Sun, Wei; Liu, Chun-Zhao

    2011-01-01

    Recently, cichoric acid production from hairy roots of Echinacea purpurea was significantly improved by ultrasound stimulation in an airlift bioreactor. In this article, the possible mechanism on ultrasound-intensified hairy root culture of E. purpurea in the bioreactor was elucidated with the help of computational fluid dynamics (CFD) simulation, membrane permeability detection, dissolved oxygen concentration detection, confocal laser-scanning microscopy (LSM) observation, and phenylalanine ammonium lyase (PAL) activity analysis. The CFD model developed in Part I was used to simulate the hydrodynamics and oxygen mass transfer in hairy root bioreactor culture stimulated by ultrasound. A dynamic mesh model combined with a changing Schmidt number method was used for the simulation of the ultrasound field. Simulation results and experimental data illustrated that ultrasound intensified oxygen mass transfer in the hairy root clump, which subsequently stimulated root growth and cichoric acid biosynthesis. Ultrasound increased the hairy root membrane permeability, and a high root membrane permeability of 0.359 h(-1) was observed at the bottom region in the bioreactor. LSM observation showed that the change in the membrane permeability recovered to normal in the further culture after ultrasound stimulation. PAL activity in the hairy roots was stimulated by ultrasound increase and was correlated well to cichoric acid accumulation in the hairy roots of E. purpurea. PMID:21850671

  12. Run II data analysis on the grid

    SciTech Connect

    Igor Mandrichenko, Igor Terekhov and Frank Wurthwein

    2002-12-02

    In this document, we begin the technical design for the distributed RunII computing for CDF and D0. The present paper defines the three components of the data handling area of Run II computing, namely the Data Handling System, the Storage System and the Application. We outline their functionality and interaction between them. We identify necessary and desirable elements of the interfaces.

  13. The structure and photophysics of di-iodo-zinc(II) complexes of long alkyl chain substituted imidazolyl motif of arylazoimidazoles and the DFT computation.

    PubMed

    Sen, Chandana; Chowdhuri, Bharati; Patra, Chiranjit; Mallick, Debashis; Sinha, Chittaranjan

    2015-12-01

    Distorted tetrahedral structure of [Zn(Haai-C10H21)2I2] (Haai-C10H21, 1-decayl-2-(arylazo)imidazole) has been supported by single crystal X-ray diffraction study. The structures of other complexes, [Zn(Raai-CnH2n+1)2I2] (n=10, 12, 14, 16, 18, 20, 22) have been determined by spectroscopic data (FT-IR, UV-vis, (1)H NMR). The complexes show light induced photoisomerisation, E-to-Z (trans-to-cis) of coordinated, Raai-CnH2n+1. The Z-to-E (cis-to-trans) isomerisation is also carried out by thermal activation route. The quantum yields of the E→Z progression (ϕE→Z) of the complexes are less than that of free ligand, which could be due to increase in molar mass and molar volume of the complexes than that of free ligands. The activation energy (Ea) of Z→E isomerisation of the complexes is is less than that of free ligands. This observation is also consistent with femtosecond transient absorption results which suggests that the E(trans)→Z(cis) isomerization occurs through the motion of pendant NNAr of the molecule. The temporal profiles of free ligand shows three decay processes corresponds to 0.24ps (S2 state) and subsequent decay, 0.85ps of the S1 state and finally 5ps to the hot ground state at 500nm. The complexes also show three decay periods approximately at 0.25ps, 1.3ps and 13ps. The spectral property and photochromic efficiency have been explained by DFT computation of optimized geometry of the complexes. PMID:26151433

  14. User manual for AQUASTOR: a computer model for cost analysis of aquifer thermal-energy storage oupled with district-heating or cooling systems. Volume II. Appendices

    SciTech Connect

    Huber, H.D.; Brown, D.R.; Reilly, R.W.

    1982-04-01

    A computer model called AQUASTOR was developed for calculating the cost of district heating (cooling) using thermal energy supplied by an aquifer thermal energy storage (ATES) system. the AQUASTOR Model can simulate ATES district heating systems using stored hot water or ATES district cooling systems using stored chilled water. AQUASTOR simulates the complete ATES district heating (cooling) system, which consists of two prinicpal parts: the ATES supply system and the district heating (cooling) distribution system. The supply system submodel calculates the life-cycle cost of thermal energy supplied to the distribution system by simulating the technical design and cash flows for the exploration, development, and operation of the ATES supply system. The distribution system submodel calculates the life-cycle cost of heat (chill) delivered by the distribution system to the end-users by simulating the technical design and cash flows for the construction and operation of the distribution system. The model combines the technical characteristics of the supply system and the technical characteristics of the distribution system with financial and tax conditions for the entities operating the two systems into one techno-economic model. This provides the flexibility to individually or collectively evaluate the impact of different economic and technical parameters, assumptions, and uncertainties on the cost of providing district heating (cooling) with an ATES system. This volume contains all the appendices, including supply and distribution system cost equations and models, descriptions of predefined residential districts, key equations for the cooling degree-hour methodology, a listing of the sample case output, and appendix H, which contains the indices for supply input parameters, distribution input parameters, and AQUASTOR subroutines.

  15. Computational study of the melting-freezing transition in the quantum hard-sphere system for intermediate densities. II. Structural features.

    PubMed

    Sesé, Luis M; Bailey, Lorna E

    2007-04-28

    The structural features of the quantum hard-sphere system in the region of the fluid-face-centered-cubic-solid transition, for reduced number densities 0.45computed by solving appropriate Ornstein-Zernike equations. A number of significant regularities in the above parameters involving both sides of the crystallization line are reported, and a comparison with results for Lennard-Jones quantum systems that can be found in the literature is made. On the other hand, the main amplitudes of the quantum fluid structure factors follow a complex behavior along the crystallization line, which points to difficulties in identifying a neat rule, similar to that of Hansen-Verlet for classical fluids, for these quantum amplitudes. To complete this study a further analysis of the instantaneous and centroid triplet correlations in the vicinities of the fluid-face-centered-cubic-solid phase transition of hard spheres has been performed, and some interesting differences between the classical and quantum melting-freezing transition are observed. PMID:17477616

  16. Comparison of strong gravitational lens model software II. HydraLens: Computer-assisted strong gravitational lens model generation and translation

    NASA Astrophysics Data System (ADS)

    Lefor, A. T.

    2014-07-01

    The behavior of strong gravitational lens model software in the analysis of lens models is not necessarily consistent among the various software available, suggesting that the use of several models may enhance the understanding of the system being studied. Among the publicly available codes, the model input files are heterogeneous, making the creation of multiple models tedious. An enhanced method of creating model files and a method to easily create multiple models, may increase the number of comparison studies. HydraLens simplifies the creation of model files for four strong gravitational lens model software packages, including Lenstool, Gravlens/Lensmodel, glafic and PixeLens, using a custom-designed GUI for each of the four codes that simplifies the entry of the model for each of these codes, obviating the need for user manuals to set the values of the many flags and in each data field. HydraLens is designed in a modular fashion, which simplifies the addition of other strong gravitational lens codes in the future. HydraLens can also translate a model generated for any of these four software packages into any of the other three. Models created using HydraLens may require slight modifications, since some information may be lost in the translation process. However the computer-generated model greatly simplifies the process of developing multiple lens models. HydraLens may enhance the number of direct software comparison studies and also assist in the education of young investigators in gravitational lens modeling. Future development of HydraLens will further enhance its capabilities.

  17. Automated Water Analyser Computer Supported System (AWACSS) Part II: Intelligent, remote-controlled, cost-effective, on-line, water-monitoring measurement system.

    PubMed

    Tschmelak, Jens; Proll, Guenther; Riedt, Johannes; Kaiser, Joachim; Kraemmer, Peter; Bárzaga, Luis; Wilkinson, James S; Hua, Ping; Hole, J Patrick; Nudd, Richard; Jackson, Michael; Abuknesha, Ram; Barceló, Damià; Rodriguez-Mozaz, Sara; de Alda, Maria J López; Sacher, Frank; Stien, Jan; Slobodník, Jaroslav; Oswald, Peter; Kozmenko, Helena; Korenková, Eva; Tóthová, Lívia; Krascsenits, Zoltan; Gauglitz, Guenter

    2005-02-15

    A novel analytical system AWACSS (Automated Water Analyser Computer Supported System) based on immunochemical technology has been evaluated that can measure several organic pollutants at low nanogram per litre level in a single few-minutes analysis without any prior sample pre-concentration or pre-treatment steps. Having in mind actual needs of water-sector managers related to the implementation of the Drinking Water Directive (DWD) [98/83/EC, 1998. Council Directive (98/83/EC) of 3 November 1998 relating to the quality of water intended for human consumption. Off. J. Eur. Commun. L330, 32-54] and Water Framework Directive (WFD) [2000/60/EC, 2000. Directive 2000/60/EC of the European Parliament and of the Council of 23 October 2000 establishing a framework for Community action in the field of water policy. Off. J. Eur. Commun. L327, 1-72], drinking, ground, surface, and waste waters were major media used for the evaluation of the system performance. The first part article gave the reader an overview of the aims and scope of the AWACSS project as well as details about basic technology, immunoassays, software, and networking developed and utilised within the research project. The second part reports on the system performance, first real sample measurements, and an international collaborative trial (inter-laboratory tests) to compare the biosensor with conventional anayltical methods. The systems' capability for analysing a wide range of environmental organic micro-pollutants, such as modern pesticides, endocrine disrupting compounds and pharmaceuticals in surface, ground, drinking and waste water is shown. In addition, a protocol using reconstitution of extracts of solid samples, developed and applied for analysis of river sediments and food samples, is presented. Finally, the overall performance of the AWACSS system in comparison to the conventional analytical techniques, which included liquid and gas chromatographic systems with diode-array UV and mass

  18. Influence of the solvent on the self-assembly of a modified amyloid beta peptide fragment. II. NMR and computer simulation investigation.

    PubMed

    Hamley, I W; Nutt, D R; Brown, G D; Miravet, J F; Escuder, B; Rodríguez-Llansola, F

    2010-01-21

    The conformation of a model peptide AAKLVFF based on a fragment of the amyloid beta peptide Abeta16-20, KLVFF, is investigated in methanol and water via solution NMR experiments and molecular dynamics computer simulations. In previous work, we have shown that AAKLVFF forms peptide nanotubes in methanol and twisted fibrils in water. Chemical shift measurements were used to investigate the solubility of the peptide as a function of concentration in methanol and water. This enabled the determination of critical aggregation concentrations. The solubility was lower in water. In dilute solution, diffusion coefficients revealed the presence of intermediate aggregates in concentrated solution, coexisting with NMR-silent larger aggregates, presumed to be beta-sheets. In water, diffusion coefficients did not change appreciably with concentration, indicating the presence mainly of monomers, coexisting with larger aggregates in more concentrated solution. Concentration-dependent chemical shift measurements indicated a folded conformation for the monomers/intermediate aggregates in dilute methanol, with unfolding at higher concentration. In water, an antiparallel arrangement of strands was indicated by certain ROESY peak correlations. The temperature-dependent solubility of AAKLVFF in methanol was well described by a van't Hoff analysis, providing a solubilization enthalpy and entropy. This pointed to the importance of solvophobic interactions in the self-assembly process. Molecular dynamics simulations constrained by NOE values from NMR suggested disordered reverse turn structures for the monomer, with an antiparallel twisted conformation for dimers. To model the beta-sheet structures formed at higher concentration, possible model arrangements of strands into beta-sheets with parallel and antiparallel configurations and different stacking sequences were used as the basis for MD simulations; two particular arrangements of antiparallel beta-sheets were found to be stable, one

  19. Juno II

    NASA Technical Reports Server (NTRS)

    1959-01-01

    The Juno II launch vehicle, shown here, was a modified Jupiter Intermediate-Range Ballistic missionile, developed by Dr. Wernher von Braun and the rocket team at Redstone Arsenal in Huntsville, Alabama. Between December 1958 and April 1961, the Juno II launched space probes Pioneer III and IV, as well as Explorer satellites VII, VIII and XI.

  20. Synthesis, structural characterization, antibacterial activity and computational studies of new cobalt (II) complexes with 1,1,3,3-tetrakis (3,5-dimethyl-1-pyrazolyl)propane ligand

    NASA Astrophysics Data System (ADS)

    Beheshti, Azizolla; Safaeiyan, Forough; Hashemi, Faeze; Motamedi, Hossein; Mayer, Peter; Bruno, Giuseppe; Rudbari, Hadi Amiri

    2016-11-01

    Two new mono- and dinuclear Co(II) complexes namely [Co(tdmpp)Cl2]2·H2O (1) and [Co2(tdmpp)Cl4] (2) (where tdmpp = 1,1,3,3-tetrakis(3,5-dimethyl-1-pyrazolyl)propane) were prepared by one-pot reactions in methanol as a solvent. These compounds have been characterized by single crystal X-ray diffraction, elemental analysis, infrared spectroscopy, antibacterial activity and computational studies. In both complexes, Co (II) atom is tetrahedrally coordinated by two N atoms from one of the chelating bidentate bis(3,5-dimethylpyrazolyl)methane units of the tdmpp ligand and two Cl as terminal ligands. In these structures, the neighboring [Co(tdmpp)Cl2]2·H2O (1) and [Co2(tdmpp)Cl4] (2) molecules are joined together by the intermolecular Csbnd H⋯Cl hydrogen bonds to form a 1D chain structure. As a consequence of the intermolecular Csbnd H⋯π interactions these chains are further linked to generate a two-dimensional non-covalent bonded structure. The in vitro antibacterial activity studies of the free tdmpp ligand, compounds 1 and 2 show that the ability of these compounds to inhibit growth of the tested bacteria increase progressively from tdmpp to the dinuclear complex 2. Molecular-docking investigations between the five standard antibiotic, free tdmpp ligand, title complexes and five biological macromolecule enzymes (receptors) were carried out from using Autodock vina function. The results of docking studies confirmed that the metal complexes are more active than the free ligand. This is consistent with the results obtained by the antibacterial activities of these compounds.

  1. Experimental and computational study on 2,2‧-[(1E,2E)-hydrazine-1,2-diylidenedi(1E)eth-1-yl-1-ylidene]diphenol and its Ni(II), Pt(II), Pd(II) complexes

    NASA Astrophysics Data System (ADS)

    Alyar, Saliha; Özbek, Neslihan; Yıldırım, Sema Öztürk; İde, Semra; Butcher, Ray J.

    2014-09-01

    2,2‧-[(1E,2E)-hydrazine-1,2-diylidenedi(1E)eth-1-yl-1-ylidene]diphenol and its dimeric, binuclear Ni(II), Pd(II) and Pt(II) metal complexes were synthesized. Hydrazine derivative and its complexes were characterized by elemental analyses, LC-MS, IR, electronic spectra, 1H and 13C NMR spectra, conductivity and magnetic measurements. 1H and 13C shielding tensors for crystal structure were calculated with GIAO/DFT/B3LYP/6-311++G(d,p) methods in CDCl3. The vibrational band assignments were performed at B3LYP/6-311++G(d,p) theory level combined with scaled quantum mechanics force field (SQMFF) methodology. The antibacterial activities of synthesized compounds were studied against some Gram-positive and Gram-negative bacteria by using the microdilution and disk diffusion method. As the antibacterial activity results evidently show, the compound possessed a broad spectrum of activity against the tested bacteria.

  2. Photosystem II

    ScienceCinema

    James Barber

    2010-09-01

    James Barber, Ernst Chain Professor of Biochemistry at Imperial College, London, gives a BSA Distinguished Lecture titled, "The Structure and Function of Photosystem II: The Water-Splitting Enzyme of Photosynthesis."

  3. 20 CFR 226.11 - Employee tier II.

    Code of Federal Regulations, 2013 CFR

    2013-04-01

    ... 20 Employees' Benefits 1 2013-04-01 2012-04-01 true Employee tier II. 226.11 Section 226.11... EMPLOYEE, SPOUSE, AND DIVORCED SPOUSE ANNUITIES Computing an Employee Annuity § 226.11 Employee tier II... September 1981, the tier II benefit is computed as follows: (a) The product obtained by multiplying...

  4. 20 CFR 226.11 - Employee tier II.

    Code of Federal Regulations, 2014 CFR

    2014-04-01

    ... 20 Employees' Benefits 1 2014-04-01 2012-04-01 true Employee tier II. 226.11 Section 226.11... EMPLOYEE, SPOUSE, AND DIVORCED SPOUSE ANNUITIES Computing an Employee Annuity § 226.11 Employee tier II... September 1981, the tier II benefit is computed as follows: (a) The product obtained by multiplying...

  5. 20 CFR 226.11 - Employee tier II.

    Code of Federal Regulations, 2012 CFR

    2012-04-01

    ... 20 Employees' Benefits 1 2012-04-01 2012-04-01 false Employee tier II. 226.11 Section 226.11... EMPLOYEE, SPOUSE, AND DIVORCED SPOUSE ANNUITIES Computing an Employee Annuity § 226.11 Employee tier II... September 1981, the tier II benefit is computed as follows: (a) The product obtained by multiplying...

  6. 20 CFR 226.11 - Employee tier II.

    Code of Federal Regulations, 2010 CFR

    2010-04-01

    ... 20 Employees' Benefits 1 2010-04-01 2010-04-01 false Employee tier II. 226.11 Section 226.11... EMPLOYEE, SPOUSE, AND DIVORCED SPOUSE ANNUITIES Computing an Employee Annuity § 226.11 Employee tier II... September 1981, the tier II benefit is computed as follows: (a) The product obtained by multiplying...

  7. 20 CFR 226.11 - Employee tier II.

    Code of Federal Regulations, 2011 CFR

    2011-04-01

    ... 20 Employees' Benefits 1 2011-04-01 2011-04-01 false Employee tier II. 226.11 Section 226.11... EMPLOYEE, SPOUSE, AND DIVORCED SPOUSE ANNUITIES Computing an Employee Annuity § 226.11 Employee tier II... September 1981, the tier II benefit is computed as follows: (a) The product obtained by multiplying...

  8. Predictive Models and Computational Toxicology (II IBAMTOX)

    EPA Science Inventory

    EPA’s ‘virtual embryo’ project is building an integrative systems biology framework for predictive models of developmental toxicity. One schema involves a knowledge-driven adverse outcome pathway (AOP) framework utilizing information from public databases, standardized ontologies...

  9. Computers and Computer Resources.

    ERIC Educational Resources Information Center

    Bitter, Gary

    1980-01-01

    This resource directory provides brief evaluative descriptions of six popular home computers and lists selected sources of educational software, computer books, and magazines. For a related article on microcomputers in the schools, see p53-58 of this journal issue. (SJL)

  10. SAGE II

    Atmospheric Science Data Center

    2016-02-16

    ... of stratospheric aerosols, ozone, nitrogen dioxide, water vapor and cloud occurrence by mapping vertical profiles and calculating ... (i.e. MLS and SAGE III versus HALOE) Fixed various bugs Details are in the  SAGE II V7.00 Release Notes .   ...

  11. Juno II

    NASA Technical Reports Server (NTRS)

    1959-01-01

    Wernher von Braun and his team were responsible for the Jupiter-C hardware. The family of launch vehicles developed by the team also came to include the Juno II, which was used to launch the Pioneer IV satellite on March 3, 1959. Pioneer IV passed within 37,000 miles of the Moon before going into solar orbit.

  12. Welding II.

    ERIC Educational Resources Information Center

    Allegheny County Community Coll., Pittsburgh, PA.

    Instructional objectives and performance requirements are outlined in this course guide for Welding II, a performance-based course offered at the Community College of Allegheny County to introduce students to out-of-position shielded arc welding with emphasis on proper heats, electrode selection, and alternating/direct currents. After introductory…

  13. Computer Series, 89.

    ERIC Educational Resources Information Center

    Moore, John W., Ed.

    1988-01-01

    Describes five computer software packages; four for MS-DOS Systems and one for Apple II. Included are SPEC20, an interactive simulation of a Bausch and Lomb Spectronic-20; a database for laboratory chemicals and programs for visualizing Boltzmann-like distributions, orbital plot for the hydrogen atom and molecular orbital theory. (CW)

  14. How One Computer Science Program Grew.

    ERIC Educational Resources Information Center

    Adams, James C.

    1983-01-01

    Describes growth of computer science program in Chetek Junior High School (Wisconsin), from having a single DecWriter II terminal to 14 microprocessors, electronic training devices, and a sequence of computer science courses. Students learn about basic computer literacy, hardware, software, programing, and computer technology. (EAO)

  15. PORT II

    NASA Technical Reports Server (NTRS)

    Muniz, Beau

    2009-01-01

    One unique project that the Prototype lab worked on was PORT I (Post-landing Orion Recovery Test). PORT is designed to test and develop the system and components needed to recover the Orion capsule once it splashes down in the ocean. PORT II is designated as a follow up to PORT I that will utilize a mock up pressure vessel that is spatially compar able to the final Orion capsule.

  16. BORE II

    SciTech Connect

    2015-08-01

    Bore II, co-developed by Berkeley Lab researchers Frank Hale, Chin-Fu Tsang, and Christine Doughty, provides vital information for solving water quality and supply problems and for improving remediation of contaminated sites. Termed "hydrophysical logging," this technology is based on the concept of measuring repeated depth profiles of fluid electric conductivity in a borehole that is pumping. As fluid enters the wellbore, its distinct electric conductivity causes peaks in the conductivity log that grow and migrate upward with time. Analysis of the evolution of the peaks enables characterization of groundwater flow distribution more quickly, more cost effectively, and with higher resolution than ever before. Combining the unique interpretation software Bore II with advanced downhole instrumentation (the hydrophysical logging tool), the method quantifies inflow and outflow locations, their associated flow rates, and the basic water quality parameters of the associated formation waters (e.g., pH, oxidation-reduction potential, temperature). In addition, when applied in conjunction with downhole fluid sampling, Bore II makes possible a complete assessment of contaminant concentration within groundwater.

  17. BORE II

    Energy Science and Technology Software Center (ESTSC)

    2015-08-01

    Bore II, co-developed by Berkeley Lab researchers Frank Hale, Chin-Fu Tsang, and Christine Doughty, provides vital information for solving water quality and supply problems and for improving remediation of contaminated sites. Termed "hydrophysical logging," this technology is based on the concept of measuring repeated depth profiles of fluid electric conductivity in a borehole that is pumping. As fluid enters the wellbore, its distinct electric conductivity causes peaks in the conductivity log that grow and migratemore » upward with time. Analysis of the evolution of the peaks enables characterization of groundwater flow distribution more quickly, more cost effectively, and with higher resolution than ever before. Combining the unique interpretation software Bore II with advanced downhole instrumentation (the hydrophysical logging tool), the method quantifies inflow and outflow locations, their associated flow rates, and the basic water quality parameters of the associated formation waters (e.g., pH, oxidation-reduction potential, temperature). In addition, when applied in conjunction with downhole fluid sampling, Bore II makes possible a complete assessment of contaminant concentration within groundwater.« less

  18. Micro Channel/Multibus-II Interface Circuit

    NASA Technical Reports Server (NTRS)

    D'Ambrose, John J.; Jaworski, Richard C.; Heise, Nyles N.; Thornton, David N.

    1991-01-01

    Micro Channel/Multibus-II interface circuit provides electrical interconnections enabling communications between Micro Channels of IBM Personal System/2 computers and IEEE 1296 standard Multibus-II parallel system bus (iPSB). Made mostly of commercially available parts, interface enables independent Micro Channels to communicate over iPSB without modification.

  19. Improved selectivity for Pb(II) by sulfur, selenium and tellurium analogues of 1,8-anthraquinone-18-crown-5: synthesis, spectroscopy, X-ray crystallography and computational studies.

    PubMed

    Mariappan, Kadarkaraisamy; Alaparthi, Madhubabu; Hoffman, Mariah; Rama, Myriam Alcantar; Balasubramanian, Vinothini; John, Danielle M; Sykes, Andrew G

    2015-07-14

    We report here a series of heteroatom-substituted macrocycles containing an anthraquinone moiety as a fluorescent signaling unit and a cyclic polyheteroether chain as the receptor. Sulfur, selenium, and tellurium derivatives of 1,8-anthraquinone-18-crown-5 (1) were synthesized by reacting sodium sulfide (Na2S), sodium selenide (Na2Se) and sodium telluride (Na2Te) with 1,8-bis(2-bromoethylethyleneoxy)anthracene-9,10-dione in a 1 : 1 ratio. The optical properties of the new compounds are examined and the sulfur and selenium analogues produce an intense green emission enhancement upon association with Pb(II) in acetonitrile. Selectivity for Pb(II) is markedly improved as compared to the oxygen analogue 1 which was also competitive for Ca(II) ion. UV-Visible and luminescence titrations reveal that 2 and 3 form 1 : 1 complexes with Pb(II), confirmed by single-crystal X-ray studies where Pb(II) is complexed within the macrocycle through coordinate covalent bonds to neighboring carbonyl, ether and heteroether donor atoms. Cyclic voltammetry of 2-8 showed classical, irreversible oxidation potentials for sulfur, selenium and tellurium heteroethers in addition to two one-electron reductions for the anthraquinone carbonyl groups. DFT calculations were also conducted on 1, 2, 3, 6, 6 + Pb(II) and 6 + Mg(II) to determine the trend in energies of the HOMO and the LUMO levels along the series. PMID:26051600

  20. Computer Reader for the Blind

    NASA Technical Reports Server (NTRS)

    1990-01-01

    Optacon II uses the same basic technique of converting printed information into a tactile image as did Optacon. Optacon II can also be connected directly to a personal computer, which opens up a new range of job opportunities for the blind. Optacon II is not limited to reading printed words, it can convert any graphic image viewed by the camera. Optacon II demands extensive training for blind operators. TSI provides 60-hour training courses at its Mountain View headquarters and at training centers around the world. TeleSensory discontinued production of the Optacon as of December 1996.

  1. Quantum Computation and Quantum Information

    NASA Astrophysics Data System (ADS)

    Nielsen, Michael A.; Chuang, Isaac L.

    2010-12-01

    Part I. Fundamental Concepts: 1. Introduction and overview; 2. Introduction to quantum mechanics; 3. Introduction to computer science; Part II. Quantum Computation: 4. Quantum circuits; 5. The quantum Fourier transform and its application; 6. Quantum search algorithms; 7. Quantum computers: physical realization; Part III. Quantum Information: 8. Quantum noise and quantum operations; 9. Distance measures for quantum information; 10. Quantum error-correction; 11. Entropy and information; 12. Quantum information theory; Appendices; References; Index.

  2. Project Final Report: HPC-Colony II

    SciTech Connect

    Jones, Terry R; Kale, Laxmikant V; Moreira, Jose

    2013-11-01

    This report recounts the HPC Colony II Project which was a computer science effort funded by DOE's Advanced Scientific Computing Research office. The project included researchers from ORNL, IBM, and the University of Illinois at Urbana-Champaign. The topic of the effort was adaptive system software for extreme scale parallel machines. A description of findings is included.

  3. Computer Music

    NASA Astrophysics Data System (ADS)

    Cook, Perry R.

    This chapter covers algorithms, technologies, computer languages, and systems for computer music. Computer music involves the application of computers and other digital/electronic technologies to music composition, performance, theory, history, and the study of perception. The field combines digital signal processing, computational algorithms, computer languages, hardware and software systems, acoustics, psychoacoustics (low-level perception of sounds from the raw acoustic signal), and music cognition (higher-level perception of musical style, form, emotion, etc.).

  4. Computer Music

    NASA Astrophysics Data System (ADS)

    Cook, Perry

    This chapter covers algorithms, technologies, computer languages, and systems for computer music. Computer music involves the application of computers and other digital/electronic technologies to music composition, performance, theory, history, and perception. The field combines digital signal processing, computational algorithms, computer languages, hardware and software systems, acoustics, psychoacoustics (low-level perception of sounds from the raw acoustic signal), and music cognition (higher-level perception of musical style, form, emotion, etc.). Although most people would think that analog synthesizers and electronic music substantially predate the use of computers in music, many experiments and complete computer music systems were being constructed and used as early as the 1950s.

  5. Employability Planning Process. STIP II (Skill Training Improvement Programs Round II).

    ERIC Educational Resources Information Center

    Los Angeles Community Coll. District, CA.

    Four reports are presented detailing procedures for improving the employability of students enrolled in the Los Angeles Community College District's Skill Training Improvement Programs (STIP II). Each report was submitted by one of the four STIP II programs: Los Angeles Southwest College's program for computer programming; the programs for…

  6. Construction of an Algorithm for Stem Recognition in the Hebrew Language. Application of Hebrew Morphology to Computer Techniques for Investigation of Word Roots. Final Report, Part II. Noun Reference Dictionary, Verbal Derivatives. Part I.

    ERIC Educational Resources Information Center

    Lazewnik, Grainom

    This document comprises the first part of the section of the Noun Reference Dictionary concerned with nouns derived from verb roots. See AL 002 270 for Part II. The format of this section is the same as that described in AL 002 267 for the pure nominal section of the dictionary. Roots are indicated. For other related documents, see ED 019 668, AL…

  7. Pygmalion's Computer.

    ERIC Educational Resources Information Center

    Peelle, Howard A.

    Computers have undoubtedly entered the educational arena, mainly in the areas of computer-assisted instruction (CAI) and artificial intelligence, but whether educators should embrace computers and exactly how they should use them are matters of great debate. The use of computers in support of educational administration is widely accepted.…

  8. Global computing for bioinformatics.

    PubMed

    Loewe, Laurence

    2002-12-01

    Global computing, the collaboration of idle PCs via the Internet in a SETI@home style, emerges as a new way of massive parallel multiprocessing with potentially enormous CPU power. Its relations to the broader, fast-moving field of Grid computing are discussed without attempting a review of the latter. This review (i) includes a short table of milestones in global computing history, (ii) lists opportunities global computing offers for bioinformatics, (iii) describes the structure of problems well suited for such an approach, (iv) analyses the anatomy of successful projects and (v) points to existing software frameworks. Finally, an evaluation of the various costs shows that global computing indeed has merit, if the problem to be solved is already coded appropriately and a suitable global computing framework can be found. Then, either significant amounts of computing power can be recruited from the general public, or--if employed in an enterprise-wide Intranet for security reasons--idle desktop PCs can substitute for an expensive dedicated cluster. PMID:12511066

  9. Advanced flight computers for planetary exploration

    NASA Astrophysics Data System (ADS)

    Stephenson, R. Rhoads

    Research concerning flight computers for use on interplanetary probes is reviewed. The history of these computers from the Viking mission to the present is outlined. The differences between ground commercial computers and computers for planetary exploration are listed. The development of a computer for the Mariner Mark II comet rendezvous asteroid flyby mission is described. Various aspects of recently developed computer systems are examined, including the Max real time, embedded computer, a hypercube distributed supercomputer, a SAR data processor, a processor for the High Resolution IR Imaging Spectrometer, and a robotic vision multiresolution pyramid machine for processsing images obtained by a Mars Rover.

  10. Advanced flight computers for planetary exploration

    NASA Technical Reports Server (NTRS)

    Stephenson, R. Rhoads

    1988-01-01

    Research concerning flight computers for use on interplanetary probes is reviewed. The history of these computers from the Viking mission to the present is outlined. The differences between ground commercial computers and computers for planetary exploration are listed. The development of a computer for the Mariner Mark II comet rendezvous asteroid flyby mission is described. Various aspects of recently developed computer systems are examined, including the Max real time, embedded computer, a hypercube distributed supercomputer, a SAR data processor, a processor for the High Resolution IR Imaging Spectrometer, and a robotic vision multiresolution pyramid machine for processsing images obtained by a Mars Rover.

  11. A computational mechanistic investigation of hydrogen production in water using the [Rh(III)(dmbpy)2Cl2](+)/[Ru(II)(bpy)3](2+)/ascorbic acid photocatalytic system.

    PubMed

    Kayanuma, Megumi; Stoll, Thibaut; Daniel, Chantal; Odobel, Fabrice; Fortage, Jérôme; Deronzier, Alain; Collomb, Marie-Noëlle

    2015-04-28

    We recently reported an efficient molecular homogeneous photocatalytic system for hydrogen (H2) production in water combining [Rh(III)(dmbpy)2Cl2](+) (dmbpy = 4,4'-dimethyl-2,2'-bipyridine) as a H2 evolving catalyst, [Ru(II)(bpy)3](2+) (bpy = 2,2'-bipyridine) as a photosensitizer and ascorbic acid as a sacrificial electron donor (Chem. - Eur. J., 2013, 19, 781). Herein, the possible rhodium intermediates and mechanistic pathways for H2 production with this system were investigated at DFT/B3LYP level of theory and the most probable reaction pathways were proposed. The calculations confirmed that the initial step of the mechanism is a reductive quenching of the excited state of the Ru photosensitizer by ascorbate, affording the reduced [Ru(II)(bpy)2(bpy˙(-))](+) form, which is capable, in turn, of reducing the Rh(III) catalyst to the distorted square planar [Rh(I)(dmbpy)2](+) species. This two-electron reduction by [Ru(II)(bpy)2(bpy˙(-))](+) is sequential and occurs according to an ECEC mechanism which involves the release of one chloride after each one-electron reduction step of the Rh catalyst. The mechanism of disproportionation of the intermediate Rh(II) species, much less thermodynamically favoured, cannot be barely ruled out since it could also be favoured from a kinetic point of view. The Rh(I) catalyst reacts with H3O(+) to generate the hexa-coordinated hydride [Rh(III)(H)(dmbpy)2(X)](n+) (X = Cl(-) or H2O), as the key intermediate for H2 release. The DFT study also revealed that the real source of protons for the hydride formation as well as the subsequent step of H2 evolution is H3O(+) rather than ascorbic acid, even if the latter does govern the pH of the aqueous solution. Besides, the calculations have shown that H2 is preferentially released through an heterolytic mechanism by reaction of the Rh(III)(H) hydride and H3O(+); the homolytic pathway, involving the reaction of two Rh(III)(H) hydrides, being clearly less favoured. In parallel to this

  12. Second-order adjoint sensitivity analysis methodology (2nd-ASAM) for computing exactly and efficiently first- and second-order sensitivities in large-scale linear systems: II. Illustrative application to a paradigm particle diffusion problem

    NASA Astrophysics Data System (ADS)

    Cacuci, Dan G.

    2015-03-01

    This work presents an illustrative application of the second-order adjoint sensitivity analysis methodology (2nd-ASAM) to a paradigm neutron diffusion problem, which is sufficiently simple to admit an exact solution, thereby making transparent the underlying mathematical derivations. The general theory underlying 2nd-ASAM indicates that, for a physical system comprising Nα parameters, the computation of all of the first- and second-order response sensitivities requires (per response) at most (2Nα + 1) "large-scale" computations using the first-level and, respectively, second-level adjoint sensitivity systems (1st-LASS and 2nd-LASS). Very importantly, however, the illustrative application presented in this work shows that the actual number of adjoint computations needed for computing all of the first- and second-order response sensitivities may be significantly less than (2Nα + 1) per response. For this illustrative problem, four "large-scale" adjoint computations sufficed for the complete and exact computations of all 4 first- and 10 distinct second-order derivatives. Furthermore, the construction and solution of the 2nd-LASS requires very little additional effort beyond the construction of the adjoint sensitivity system needed for computing the first-order sensitivities. Very significantly, only the sources on the right-sides of the diffusion (differential) operator needed to be modified; the left-side of the differential equations (and hence the "solver" in large-scale practical applications) remained unchanged. All of the first-order relative response sensitivities to the model parameters have significantly large values, of order unity. Also importantly, most of the second-order relative sensitivities are just as large, and some even up to twice as large as the first-order sensitivities. In the illustrative example presented in this work, the second-order sensitivities contribute little to the response variances and covariances. However, they have the

  13. Microcomputer Applications for Health Care Professionals. Volume II. Curriculum Improvement Project. Region II.

    ERIC Educational Resources Information Center

    Bruce, Lucy

    This volume is one of three in a self-paced computer literacy course that gives allied health students a firm base of knowledge concerning computer usage in the hospital environment. It also develops skill in several applications software packages. Volume II contains materials for three one-hour courses on word processing applications, spreadsheet…

  14. The Computing Grids

    NASA Astrophysics Data System (ADS)

    Govoni, P.

    2009-12-01

    Since the beginning of the millennium, High Energy Physics research institutions like CERN and INFN pioneered several projects aimed at exploiting the synergy among computing power, storage and network resources, and creating an infrastructure of distributed computing on a worldwide scale. In the year 2000, after the Monarch project [ http://monarc.web.cern.ch/MONARC/], DataGrid started [ http://eu-datagrid.web.cern.ch/eu-datagrid/] aimed at providing High Energy Physics with the computing power needed for the LHC enterprise. This program evolved into the EU DataGrid project, that implemented the first actual prototype of a Grid middleware running on a testbed environment. The next step consisted in the application to the LHC experiments, with the LCG project [ http://lcg.web.cern.ch/LCG/], in turn followed by the EGEE [ http://www.eu-egee.org/] and EGEE II programs.

  15. Computational dosimetry

    SciTech Connect

    Siebert, B.R.L.; Thomas, R.H.

    1996-01-01

    The paper presents a definition of the term ``Computational Dosimetry`` that is interpreted as the sub-discipline of computational physics which is devoted to radiation metrology. It is shown that computational dosimetry is more than a mere collection of computational methods. Computational simulations directed at basic understanding and modelling are important tools provided by computational dosimetry, while another very important application is the support that it can give to the design, optimization and analysis of experiments. However, the primary task of computational dosimetry is to reduce the variance in the determination of absorbed dose (and its related quantities), for example in the disciplines of radiological protection and radiation therapy. In this paper emphasis is given to the discussion of potential pitfalls in the applications of computational dosimetry and recommendations are given for their avoidance. The need for comparison of calculated and experimental data whenever possible is strongly stressed.

  16. COMPUTATIONAL TOXICOLOGY

    EPA Science Inventory

    Over the last several years, there has been increased pressure to utilize novel technologies derived from computational chemistry, molecular biology and systems biology in toxicological risk assessment. This new area has been referred to as "Computational Toxicology". Our resear...

  17. Cloud Computing

    SciTech Connect

    Pete Beckman and Ian Foster

    2009-12-04

    Chicago Matters: Beyond Burnham (WTTW). Chicago has become a world center of "cloud computing." Argonne experts Pete Beckman and Ian Foster explain what "cloud computing" is and how you probably already use it on a daily basis.

  18. Computer Recreations.

    ERIC Educational Resources Information Center

    Dewdney, A. K.

    1989-01-01

    Reviews the performance of computer programs for writing poetry and prose, including MARK V. SHANEY, MELL, POETRY GENERATOR, THUNDER THOUGHT, and ORPHEUS. Discusses the writing principles of the programs. Provides additional information on computer magnification techniques. (YP)

  19. Computational Toxicology

    EPA Science Inventory

    Computational toxicology’ is a broad term that encompasses all manner of computer-facilitated informatics, data-mining, and modeling endeavors in relation to toxicology, including exposure modeling, physiologically based pharmacokinetic (PBPK) modeling, dose-response modeling, ...

  20. Computer programs for the characterization of protein coding genes.

    PubMed

    Pierno, G; Barni, N; Candurro, M; Cipollaro, M; Franzè, A; Juliano, L; Macchiato, M F; Mastrocinque, G; Moscatelli, C; Scarlato, V

    1984-01-11

    Computer programs, implemented on an Univac II00/80 computer system, for the identification and characterization of protein coding genes and for the analysis of nucleic acid sequences, are described. PMID:6546420

  1. Computer programs for the characterization of protein coding genes.

    PubMed Central

    Pierno, G; Barni, N; Candurro, M; Cipollaro, M; Franzè, A; Juliano, L; Macchiato, M F; Mastrocinque, G; Moscatelli, C; Scarlato, V

    1984-01-01

    Computer programs, implemented on an Univac II00/80 computer system, for the identification and characterization of protein coding genes and for the analysis of nucleic acid sequences, are described. PMID:6546420

  2. DNA computing.

    PubMed

    Gibbons, A; Amos, M; Hodgson, D

    1997-02-01

    DNA computation is a novel and exciting recent development at the interface of computer science and molecular biology. We describe the current activity in this field following the seminal work of Adleman, who recently showed how techniques of molecular biology may be applied to the solution of a computationally intractable problem. PMID:9013647

  3. Computer Starters!

    ERIC Educational Resources Information Center

    Instructor, 1983

    1983-01-01

    Instructor's Computer-Using Teachers Board members give practical tips on how to get a classroom ready for a new computer, introduce students to the machine, and help them learn about programing and computer literacy. Safety, scheduling, and supervision requirements are noted. (PP)

  4. Computer Corner.

    ERIC Educational Resources Information Center

    Hampel, Paul J.

    1984-01-01

    Presents: (1) a computer program which will change a fraction into a decimal; (2) a program in which students supply missing lines to create the output given; and (3) suggestions for adding computer awareness to classrooms, including use of used punch cards and old computer-generated printouts. (JN)

  5. Computer Literacy.

    ERIC Educational Resources Information Center

    San Marcos Unified School District, CA.

    THE FOLLOWING IS THE FULL TEXT OF THIS DOCUMENT: After viewing many computer-literacy programs, we believe San Marcos Junior High School has developed a unique program which will truly develop computer literacy. Our hope is to give all students a comprehensive look at computers as they go through their two years here. They will not only learn the…

  6. Computer Literacy.

    ERIC Educational Resources Information Center

    Hunter, Beverly

    The concept of computer literacy is examined as it applies to two-year colleges. The paper begins with definitions of the term, emphasizing the skills, knowledge, and attitudes toward computers that are considered criteria for computer literacy. The paper continues by describing a conference at which educators attempted to visualize the technology…

  7. Computer Manual.

    ERIC Educational Resources Information Center

    Illinois State Office of Education, Springfield.

    This manual designed to provide the teacher with methods of understanding the computer and its potential in the classroom includes four units with exercises and an answer sheet. Unit 1 covers computer fundamentals, the mini computer, programming languages, an introduction to BASIC, and control instructions. Variable names and constants described…

  8. CDF computing and event data models

    SciTech Connect

    Snider, F.D.; /Fermilab

    2005-12-01

    The authors discuss the computing systems, usage patterns and event data models used to analyze Run II data from the CDF-II experiment at the Tevatron collider. A critical analysis of the current implementation and design reveals some of the stronger and weaker elements of the system, which serve as lessons for future experiments. They highlight a need to maintain simplicity for users in the face of an increasingly complex computing environment.

  9. Computer Bits: The Ideal Computer System for Your Center.

    ERIC Educational Resources Information Center

    Brown, Dennis; Neugebauer, Roger

    1986-01-01

    Reviews five computer systems that can address the needs of a child care center: (1) Sperry PC IT with Bernoulli Box, (2) Compaq DeskPro 286, (3) Macintosh Plus, (4) Epson Equity II, and (5) Leading Edge Model "D." (HOD)

  10. Quantum Computing

    NASA Astrophysics Data System (ADS)

    Steffen, Matthias

    2013-03-01

    Quantum mechanics plays a crucial role in many day-to-day products, and has been successfully used to explain a wide variety of observations in Physics. While some quantum effects such as tunneling limit the degree to which modern CMOS devices can be scaled to ever reducing dimensions, others may potentially be exploited to build an entirely new computing architecture: The quantum computer. In this talk I will review several basic concepts of a quantum computer. Why quantum computing and how do we do it? What is the status of several (but not all) approaches towards building a quantum computer, including IBM's approach using superconducting qubits? And what will it take to build a functional machine? The promise is that a quantum computer could solve certain interesting computational problems such as factoring using exponentially fewer computational steps than classical systems. Although the most sophisticated modern quantum computing experiments to date do not outperform simple classical computations, it is increasingly becoming clear that small scale demonstrations with as many as 100 qubits are beginning to be within reach over the next several years. Such a demonstration would undoubtedly be a thrilling feat, and usher in a new era of controllably testing quantum mechanics or quantum computing aspects. At the minimum, future demonstrations will shed much light on what lies ahead.

  11. Computer sciences

    NASA Technical Reports Server (NTRS)

    Smith, Paul H.

    1988-01-01

    The Computer Science Program provides advanced concepts, techniques, system architectures, algorithms, and software for both space and aeronautics information sciences and computer systems. The overall goal is to provide the technical foundation within NASA for the advancement of computing technology in aerospace applications. The research program is improving the state of knowledge of fundamental aerospace computing principles and advancing computing technology in space applications such as software engineering and information extraction from data collected by scientific instruments in space. The program includes the development of special algorithms and techniques to exploit the computing power provided by high performance parallel processors and special purpose architectures. Research is being conducted in the fundamentals of data base logic and improvement techniques for producing reliable computing systems.

  12. Computer software.

    PubMed

    Rosenthal, L E

    1986-10-01

    Software is the component in a computer system that permits the hardware to perform the various functions that a computer system is capable of doing. The history of software and its development can be traced to the early nineteenth century. All computer systems are designed to utilize the "stored program concept" as first developed by Charles Babbage in the 1850s. The concept was lost until the mid-1940s, when modern computers made their appearance. Today, because of the complex and myriad tasks that a computer system can perform, there has been a differentiation of types of software. There is software designed to perform specific business applications. There is software that controls the overall operation of a computer system. And there is software that is designed to carry out specialized tasks. Regardless of types, software is the most critical component of any computer system. Without it, all one has is a collection of circuits, transistors, and silicone chips. PMID:3536223

  13. Computer Literacy: Teaching Computer Ethics.

    ERIC Educational Resources Information Center

    Troutner, Joanne

    1986-01-01

    Suggests learning activities for teaching computer ethics in three areas: (1) equal access; (2) computer crime; and (3) privacy. Topics include computer time, advertising, class enrollments, copyright law, sabotage ("worms"), the Privacy Act of 1974 and the Freedom of Information Act of 1966. (JM)

  14. Computational insights on crystal structures of the oxygen-evolving complex of photosystem II with either Ca²⁺ or Ca²⁺ substituted by Sr²⁺

    DOE PAGESBeta

    Vogt, Leslie; Ertem, Mehmed Z.; Pal, Rhitankar; Brudvig, Gary W.; Batista, Victor S.

    2015-01-15

    The oxygen-evolving complex of photosystem II can function with either Ca²⁺ or Sr²⁺ as the heterocation, but the reason for differing turnover rates remains unresolved despite reported X-ray crystal structures for both forms. Using quantum mechanics/molecular mechanics (QM/MM) calculations, we optimize structures with each cation in both the resting state (S₁) and in a series of reduced states (S₀, S₋₁, and S-₂). Through comparison with experimental data, we determine that X-ray crystal structures with either Ca²⁺ or Sr²⁺ are most consistent with the S-₂ state, Mn₄[III,III,III,II] with O4 and O5 protonated. As expected, the QM/MM models show that Ca²⁺/Sr²⁺ substitutionmore » results in elongation of the heterocation bonds and displaces terminal waters W3 and W4. The optimized structures also show that hydrogen-bonded W5 is displaced in all S states with Sr²⁺ as the heterocation, suggesting that this water may play a critical role during water oxidation.« less

  15. Computational insights on crystal structures of the oxygen-evolving complex of photosystem II with either Ca²⁺ or Ca²⁺ substituted by Sr²⁺

    SciTech Connect

    Vogt, Leslie; Ertem, Mehmed Z.; Pal, Rhitankar; Brudvig, Gary W.; Batista, Victor S.

    2015-01-15

    The oxygen-evolving complex of photosystem II can function with either Ca²⁺ or Sr²⁺ as the heterocation, but the reason for differing turnover rates remains unresolved despite reported X-ray crystal structures for both forms. Using quantum mechanics/molecular mechanics (QM/MM) calculations, we optimize structures with each cation in both the resting state (S₁) and in a series of reduced states (S₀, S₋₁, and S-₂). Through comparison with experimental data, we determine that X-ray crystal structures with either Ca²⁺ or Sr²⁺ are most consistent with the S-₂ state, Mn₄[III,III,III,II] with O4 and O5 protonated. As expected, the QM/MM models show that Ca²⁺/Sr²⁺ substitution results in elongation of the heterocation bonds and displaces terminal waters W3 and W4. The optimized structures also show that hydrogen-bonded W5 is displaced in all S states with Sr²⁺ as the heterocation, suggesting that this water may play a critical role during water oxidation.

  16. Taxis through Computer Simulation Programs.

    ERIC Educational Resources Information Center

    Park, David

    1983-01-01

    Describes a sequence of five computer programs (listings for Apple II available from author) on tactic responses (oriented movement of a cell, cell group, or whole organism in reponse to stimuli). The simulation programs are useful in helping students examine mechanisms at work in real organisms. (JN)

  17. Two Computer-Assisted Experiments

    ERIC Educational Resources Information Center

    Kraftmakher, Yaakov

    2013-01-01

    Two computer-assisted experiments are described: (i) determination of the speed of ultrasound waves in water and (ii) measurement of the thermal expansion of an aluminum-based alloy. A new data-acquisition system developed by PASCO scientific is used. In both experiments, the "Keep" mode of recording data is employed: the data are…

  18. Development of computer graphics

    SciTech Connect

    Nuttall, H.E.

    1989-07-01

    The purpose of this project was to screen and evaluate three graphics packages as to their suitability for displaying concentration contour graphs. The information to be displayed is from computer code simulations describing air-born contaminant transport. The three evaluation programs were MONGO (John Tonry, MIT, Cambridge, MA, 02139), Mathematica (Wolfram Research Inc.), and NCSA Image (National Center for Supercomputing Applications at the University of Illinois at Urbana-Champaign). After a preliminary investigation of each package, NCSA Image appeared to be significantly superior for generating the desired concentration contour graphs. Hence subsequent work and this report describes the implementation and testing of NCSA Image on both an Apple MacII and Sun 4 computers. NCSA Image includes several utilities (Layout, DataScope, HDF, and PalEdit) which were used in this study and installed on Dr. Ted Yamada`s Mac II computer. Dr. Yamada provided two sets of air pollution plume data which were displayed using NCSA Image. Both sets were animated into a sequential expanding plume series.

  19. Computational psychiatry

    PubMed Central

    Montague, P. Read; Dolan, Raymond J.; Friston, Karl J.; Dayan, Peter

    2013-01-01

    Computational ideas pervade many areas of science and have an integrative explanatory role in neuroscience and cognitive science. However, computational depictions of cognitive function have had surprisingly little impact on the way we assess mental illness because diseases of the mind have not been systematically conceptualized in computational terms. Here, we outline goals and nascent efforts in the new field of computational psychiatry, which seeks to characterize mental dysfunction in terms of aberrant computations over multiple scales. We highlight early efforts in this area that employ reinforcement learning and game theoretic frameworks to elucidate decision-making in health and disease. Looking forwards, we emphasize a need for theory development and large-scale computational phenotyping in human subjects. PMID:22177032

  20. Computational aerothermodynamics

    NASA Technical Reports Server (NTRS)

    Deiwert, George S.; Green, Michael J.

    1987-01-01

    Computational aerothermodynamics (CAT) has in the past contributed to the understanding of real-gas flows encountered by hypervelocity reentry vehicles. With advances in computational fluid dynamics, in the modeling of high temperature phenomena, and in computer capability, CAT is an enabling technology for the design of many future space vehicles. An overview of the current capabilities of CAT is provided by describing available methods and their applications. Technical challenges that need to be met are discussed.

  1. A physically-derived nonquasi-static model of ferroelectric amplifiers for computer-aided device simulation - Part II: The ferroelectric common-source and common-gate amplifiers

    NASA Astrophysics Data System (ADS)

    Sayyah, Rana; Hunt, Mitchell; Ho, Fat D.

    2013-08-01

    In this paper, Part II of the authors' paper [1], the physically-derived nonquasi-static model presented in [1] is applied to the ferroelectric common-source and common-gate amplifiers. The model is based on the method of partitioned channel and ferroelectric layers and is valid in accumulation, depletion, and all three cases of inversion: weak, moderate, and strong. The equations of this model are based on the standard MOSFET equations that have been adapted to include the ferroelectric properties. The model code is written in MATLAB and outputs voltage plots with respect to time. The accuracy and effectiveness of the model are verified by two test cases, where the modeled results are compared to empirically-derived oscilloscope plots.

  2. An Application of Programming and Mathematics: Writing a Computer Graphing Program.

    ERIC Educational Resources Information Center

    Waits, Bert; Demana, Franklin

    1988-01-01

    Suggests computer graphing as a topic for computer programing. Reviews Apple II computer graphics information and gives suggestions for writing the programs. Presents equations to help place information onto the screen with proper coordinates. (MVL)

  3. Computer Software.

    ERIC Educational Resources Information Center

    Kay, Alan

    1984-01-01

    Discusses the nature and development of computer software. Programing, programing languages, types of software (including dynamic spreadsheets), and software of the future are among the topics considered. (JN)

  4. Computed Tomography

    NASA Astrophysics Data System (ADS)

    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. Crystallographic and Computational Analysis of the Barrel Part of the PsbO Protein of Photosystem II: Carboxylate-Water Clusters as Putative Proton Transfer Relays and Structural Switches.

    PubMed

    Bommer, Martin; Bondar, Ana-Nicoleta; Zouni, Athina; Dobbek, Holger; Dau, Holger

    2016-08-23

    In all organisms that employ oxygenic photosynthesis, the membrane-extrinsic PsbO protein is a functionally important component of photosystem II. To study the previously proposed proton antenna function of carboxylate clusters at the protein-water interface, we combined crystallography and simulations of a truncated cyanobacterial (Thermosynechococcus elongatus) PsbO without peripheral loops. We expressed the PsbO β-barrel heterologously and determined crystal structures at resolutions of 1.15-1.5 Å at 100 K at various pH values and at 297 K and pH 6. (1) Approximately half of the 177 surface waters identified at 100 K are resolved at 297 K, suggesting significant occupancy of specific water sites at room temperature, and loss of resolvable occupancy for other sites. (2) Within a loop region specific to cyanobacterial PsbO, three residues and four waters coordinating a calcium ion are well ordered even at 297 K; the ligation differs for manganese. (3) The crystal structures show water-carboxylate clusters that could facilitate fast Grotthus-type proton transfer along the protein surface and/or store protons. (4) Two carboxylate side chains, which are part of a structural motif interrupting two β-strands and connecting PsbO to photosystem II, are within hydrogen bonding distance at pH 6 (100 K). Simulations indicate coupling between protein structure and carboxylate protonation. The crystal structure determined at 100 K and pH 10 indicates broken hydrogen bonding between the carboxylates and local structural change. At pH 6 and 297 K, both conformations were present in the crystal, suggesting conformational dynamics in the functionally relevant pH regime. Taken together, crystallography and molecular dynamics underline a possible mechanism for pH-dependent structural switching. PMID:27454911

  6. Computing Life

    ERIC Educational Resources Information Center

    National Institute of General Medical Sciences (NIGMS), 2009

    2009-01-01

    Computer advances now let researchers quickly search through DNA sequences to find gene variations that could lead to disease, simulate how flu might spread through one's school, and design three-dimensional animations of molecules that rival any video game. By teaming computers and biology, scientists can answer new and old questions that could…

  7. Computational Pathology

    PubMed Central

    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

  8. Computer Code

    NASA Technical Reports Server (NTRS)

    1985-01-01

    COSMIC MINIVER, a computer code developed by NASA for analyzing aerodynamic heating and heat transfer on the Space Shuttle, has been used by Marquardt Company to analyze heat transfer on Navy/Air Force missile bodies. The code analyzes heat transfer by four different methods which can be compared for accuracy. MINIVER saved Marquardt three months in computer time and $15,000.

  9. Computational astrophysics

    NASA Technical Reports Server (NTRS)

    Miller, Richard H.

    1987-01-01

    Astronomy is an area of applied physics in which unusually beautiful objects challenge the imagination to explain observed phenomena in terms of known laws of physics. It is a field that has stimulated the development of physical laws and of mathematical and computational methods. Current computational applications are discussed in terms of stellar and galactic evolution, galactic dynamics, and particle motions.

  10. Recreational Computing.

    ERIC Educational Resources Information Center

    Strot, Melody

    1999-01-01

    Urges teachers of gifted students to allow students unstructured recreational computer time in the classroom to encourage student exploration and discovery, to promote creativity, to develop problem-solving skills, and to allow time to revisit programs and complete their own tasks. Different types of educational computer programs are referenced.…

  11. Computer Insecurity.

    ERIC Educational Resources Information Center

    Wilson, David L.

    1994-01-01

    College administrators recently appealed to students and faculty to change their computer passwords after security experts announced that tens of thousands had been stolen by computer hackers. Federal officials are investigating. Such attacks are not uncommon, but the most effective solutions are either inconvenient or cumbersome. (MSE)

  12. I, Computer

    ERIC Educational Resources Information Center

    Barack, Lauren

    2005-01-01

    What child hasn't chatted with friends through a computer? But chatting with a computer? Some Danish scientists have literally put a face on their latest software program, bringing to virtual life storyteller Hans Christian Andersen, who engages users in actual conversations. The digitized Andersen resides at the Hans Christian Andersen Museum in…

  13. Computer Recreations.

    ERIC Educational Resources Information Center

    Dewdney, A. K.

    1989-01-01

    Discussed are three examples of computer graphics including biomorphs, Truchet tilings, and fractal popcorn. The graphics are shown and the basic algorithm using multiple iteration of a particular function or mathematical operation is described. An illustration of a snail shell created by computer graphics is presented. (YP)

  14. Computer Graphics.

    ERIC Educational Resources Information Center

    Halpern, Jeanne W.

    1970-01-01

    Computer graphics have been called the most exciting development in computer technology. At the University of Michigan, three kinds of graphics output equipment are now being used: symbolic printers, line plotters or drafting devices, and cathode-ray tubes (CRT). Six examples are given that demonstrate the range of graphics use at the University.…

  15. Computer News

    ERIC Educational Resources Information Center

    Science Activities: Classroom Projects and Curriculum Ideas, 2007

    2007-01-01

    This article presents several news stories about computers and technology. (1) Applied Science Associates of Narragansett, Rhode Island is providing computer modeling technology to help locate the remains to the USS Bonhomme Richard, which sank in 1779 after claiming a Revolutionary War victory. (2) Whyville, the leading edu-tainment virtual world…

  16. Grid Computing

    NASA Astrophysics Data System (ADS)

    Foster, Ian

    2001-08-01

    The term "Grid Computing" refers to the use, for computational purposes, of emerging distributed Grid infrastructures: that is, network and middleware services designed to provide on-demand and high-performance access to all important computational resources within an organization or community. Grid computing promises to enable both evolutionary and revolutionary changes in the practice of computational science and engineering based on new application modalities such as high-speed distributed analysis of large datasets, collaborative engineering and visualization, desktop access to computation via "science portals," rapid parameter studies and Monte Carlo simulations that use all available resources within an organization, and online analysis of data from scientific instruments. In this article, I examine the status of Grid computing circa 2000, briefly reviewing some relevant history, outlining major current Grid research and development activities, and pointing out likely directions for future work. I also present a number of case studies, selected to illustrate the potential of Grid computing in various areas of science.

  17. Belle-II Experiment Network Requirements

    SciTech Connect

    Asner, David; Bell, Greg; Carlson, Tim; Cowley, David; Dart, Eli; Erwin, Brock; Godang, Romulus; Hara, Takanori; Johnson, Jerry; Johnson, Ron; Johnston, Bill; Dam, Kerstin Kleese-van; Kaneko, Toshiaki; Kubota, Yoshihiro; Kuhr, Thomas; McCoy, John; Miyake, Hideki; Monga, Inder; Nakamura, Motonori; Piilonen, Leo; Pordes, Ruth; Ray, Douglas; Russell, Richard; Schram, Malachi; Schroeder, Jim; Sevior, Martin; Singh, Surya; Suzuki, Soh; Sasaki, Takashi; Williams, Jim

    2013-05-28

    The Belle experiment, part of a broad-based search for new physics, is a collaboration of ~400 physicists from 55 institutions across four continents. The Belle detector is located at the KEKB accelerator in Tsukuba, Japan. The Belle detector was operated at the asymmetric electron-positron collider KEKB from 1999-2010. The detector accumulated more than 1 ab-1 of integrated luminosity, corresponding to more than 2 PB of data near 10 GeV center-of-mass energy. Recently, KEK has initiated a $400 million accelerator upgrade to be called SuperKEKB, designed to produce instantaneous and integrated luminosity two orders of magnitude greater than KEKB. The new international collaboration at SuperKEKB is called Belle II. The first data from Belle II/SuperKEKB is expected in 2015. In October 2012, senior members of the Belle-II collaboration gathered at PNNL to discuss the computing and neworking requirements of the Belle-II experiment with ESnet staff and other computing and networking experts. The day-and-a-half-long workshop characterized the instruments and facilities used in the experiment, the process of science for Belle-II, and the computing and networking equipment and configuration requirements to realize the full scientific potential of the collaboration's work.

  18. Computer Series, 67: Bits and Pieces, 27.

    ERIC Educational Resources Information Center

    Moore, John W., Ed.

    1986-01-01

    Discusses a computer interfacing course using Commodore 64 microcomputers; a computer program for radioactive equilibrium; analysis of near infrared spectrum of hydrochloric acid molecules using Apple II microcomputers; microcomputer approach to conductivity titrations; balancing equations with Commodore 64's; formulation of mathematical…

  19. Computer Series, 102: Bits and Pieces, 40.

    ERIC Educational Resources Information Center

    Birk, James P., Ed.

    1989-01-01

    Discussed are seven computer programs: (1) a computer graphics experiment for organic chemistry laboratory; (2) a gel filtration simulation; (3) judging spelling correctness; (4) interfacing the TLC548 ADC; (5) a digitizing circuit for the Apple II game port; (6) a chemical information base; and (7) an IBM PC article database. (MVL)

  20. Computer Animation Helps Children to Learn.

    ERIC Educational Resources Information Center

    Bryan, Sam D.

    1980-01-01

    Described is an animated computer program designed to help the young child match lowercase and uppercase letters. Used was the Intecolor 8052 personal computer made by Intelligent Systems Corporation (ISC), but the program could also be written for the Radio Shack TRS-80, PET, Apple, Atari, and ISCs Compucolor II. (KC)

  1. Computer Maintenance Technology. Suggested Basic Course Outline.

    ERIC Educational Resources Information Center

    Texas A and M Univ., College Station. Vocational Instructional Services.

    This competency-based basic course outline is designed for a two-year secondary program in computer maintenance technology. The first year is devoted to basic electricity and electronics, the second to the troubleshooting, maintenance, and service of microcomputers. (The repair section is based upon the Apple II computer, disc drive, monitor, and…

  2. Computational, electrochemical, and spectroscopic studies of two mononuclear cobaloximes: the influence of an axial pyridine and solvent on the redox behaviour and evidence for pyridine coordination to cobalt(i) and cobalt(ii) metal centres.

    PubMed

    Lawrence, Mark A W; Celestine, Michael J; Artis, Edward T; Joseph, Lorne S; Esquivel, Deisy L; Ledbetter, Abram J; Cropek, Donald M; Jarrett, William L; Bayse, Craig A; Brewer, Matthew I; Holder, Alvin A

    2016-06-21

    [Co(dmgBF2)2(H2O)2] (where dmgBF2 = difluoroboryldimethylglyoximato) was used to synthesize [Co(dmgBF2)2(H2O)(py)]·0.5(CH3)2CO (where py = pyridine) in acetone. The formulation of complex was confirmed by elemental analysis, high resolution MS, and various spectroscopic techniques. The complex [Co(dmgBF2)2(solv)(py)] (where solv = solvent) was readily formed in situ upon the addition of pyridine to complex . A spectrophotometric titration involving complex and pyridine proved the formation of such a species, with formation constants, log K = 5.5, 5.1, 5.0, 4.4, and 3.1 in 2-butanone, dichloromethane, acetone, 1,2-difluorobenzene/acetone (4 : 1, v/v), and acetonitrile, respectively, at 20 °C. In strongly coordinating solvents, such as acetonitrile, the lower magnitude of K along with cyclic voltammetry, NMR, and UV-visible spectroscopic measurements indicated extensive dissociation of the axial pyridine. In strongly coordinating solvents, [Co(dmgBF2)2(solv)(py)] can only be distinguished from [Co(dmgBF2)2(solv)2] upon addition of an excess of pyridine, however, in weakly coordinating solvents the distinctions were apparent without the need for excess pyridine. The coordination of pyridine to the cobalt(ii) centre diminished the peak current at the Epc value of the Co(I/0) redox couple, which was indicative of the relative position of the reaction equilibrium. Herein we report the first experimental and theoretical (59)Co NMR spectroscopic data for the formation of Co(i) species of reduced cobaloximes in the presence and absence of py (and its derivatives) in CD3CN. From spectroelectrochemical studies, it was found that pyridine coordination to a cobalt(i) metal centre is more favourable than coordination to a cobalt(ii) metal centre as evident by the larger formation constant, log K = 4.6 versus 3.1, respectively, in acetonitrile at 20 °C. The electrosynthesis of hydrogen by complexes and in various solvents demonstrated the dramatic effects of the axial

  3. Juno II (AM-14)

    NASA Technical Reports Server (NTRS)

    1959-01-01

    Juno II (AM-14) on the launch pad just prior to launch, March 3, 1959. The payload of AM-14 was Pioneer IV, America's first successful lunar mission. The Juno II was a modification of Jupiter ballistic missile

  4. Computational Nano-materials Design of Self-Organized Cd(Te,S) and Cd(Te,Se)Type II Nanowire (Konbu-Phase) by Spinodal Nano-Decomposition for High-Efficiency Photovoltaic Solar-Cells

    NASA Astrophysics Data System (ADS)

    Katayama-Yoshida, Hiroshi; Oshitani, Masamune; Sato, Kazunori

    2012-02-01

    Based on multi-scale simulations combined ab initio electronic structure calculation (KKR-CPA) and Monte Carlo simulation (MCS) of the two-dimensional layer-by-layer crystal growth, we have designed the self-organized quasi-one-dimensional nano-structures (Konbu-Phase) fabricated by two-dimensional spinodal nano-decomposition for high-efficiency photovoltaic solar cells (PVSCs) in Cd(Te1-xSx), and Cd(Te1-xSex). The Konbu-Phase enhances the nano-scale electron-hole separation in PVSCs due to their Type II band alignment. The Konbu-Phase also increases the efficiency of PVSCs by multi-exciton formation using the inverse Auger effect in the self-organized quasi-one-dimensional nanostructures. We also discuss how to fabricate Konbu-Phase starting from the uniform nano-particles made by the photo-chemical reactions. Reference: M. Oshitani, K. Sato, H. Katayama-Yoshida, Applied Physics Express 4 (2011) 022302.

  5. Ready II damage estimation system: fallout trajectories program. Final report

    SciTech Connect

    Not Available

    1981-12-01

    The Fallout Trajectories Program is designed to provide the Ready II Fallout Effects Program with a file containing weapon fallout trajectories. The program is designed to be run on an Univac 1108 computer in conjunction with the Ready II Damage Estimation System. This program differs from earlier versions in that it allows the attack to cover up to a 2-week period.

  6. Optical computing.

    NASA Technical Reports Server (NTRS)

    Stroke, G. W.

    1972-01-01

    Applications of the optical computer include an approach for increasing the sharpness of images obtained from the most powerful electron microscopes and fingerprint/credit card identification. The information-handling capability of the various optical computing processes is very great. Modern synthetic-aperture radars scan upward of 100,000 resolvable elements per second. Fields which have assumed major importance on the basis of optical computing principles are optical image deblurring, coherent side-looking synthetic-aperture radar, and correlative pattern recognition. Some examples of the most dramatic image deblurring results are shown.

  7. Physical properties of solar chromospheric plages. III - Models based on Ca II and Mg II observations

    NASA Technical Reports Server (NTRS)

    Kelch, W. L.; Linsky, J. L.

    1978-01-01

    Solar plages are modeled using observations of both the Ca II K and the Mg II h and k lines. A partial-redistribution approach is employed for calculating the line profiles on the basis of a grid of five model chromospheres. The computed integrated emission intensities for the five atmospheric models are compared with observations of six regions on the sun as well as with models of active-chromosphere stars. It is concluded that the basic plage model grid proposed by Shine and Linsky (1974) is still valid when the Mg II lines are included in the analysis and the Ca II and Mg II lines are analyzed using partial-redistribution diagnostics.

  8. Data handling at EBR-II (Experimental Breeder Reactor II) for advanced diagnostics and control work

    SciTech Connect

    Lindsay, R.W.; Schorzman, L.W.

    1988-01-01

    Improved control and diagnostics systems are being developed for nuclear and other applications. The Experimental Breeder Reactor II (EBR-II) Division of Argonne National Laboratory has embarked on a project to upgrade the EBR-II control and data handling systems. The nature of the work at EBR-II requires that reactor plant data be readily available for experimenters, and that the plant control systems be flexible to accommodate testing and development needs. In addition, operational concerns require that improved operator interfaces and computerized diagnostics be included in the reactor plant control system. The EBR-II systems have been upgraded to incorporate new data handling computers, new digital plant process controllers, and new displays and diagnostics are being developed and tested for permanent use. In addition, improved engineering surveillance will be possible with the new systems.

  9. A novel azo-aldehyde and its Ni(II) chelate; synthesis, characterization, crystal structure and computational studies of 2-hydroxy-5-{(E)-[4-(propan-2-yl)phenyl]diazenyl}benzaldehyde

    NASA Astrophysics Data System (ADS)

    Eren, Tuğba; Kose, Muhammet; Sayin, Koray; McKee, Vickie; Kurtoglu, Mukerrem

    2014-05-01

    A novel azo-salicylaldeyde, 2-hydroxy-5-{(E)-[4-(propan-2-yl)phenyl]diazenyl} benzaldehyde and its Ni(II) chelate were obtained and characterized by analytical and spectral techniques. Molecular structure of the azo chromophore containing azo-aldehyde was determined by single crystal X-ray crystallography. X-ray data show that the compound crystallizes in the orthorhombic, Pbca space group with unit cell parameters a = 11.2706(9), b = 8.3993(7), c = 28.667(2) Å, V = 2713.7(4) Å3 and Z = 8. There is a strong phenol-aldehyde (OH⋯O) hydrogen bond forming a S(6) hydrogen bonding motif in the structure. There is also a weaker inter-molecular phenol-aldeyhde (OH⋯O) hydrogen bonding resulting in a dimeric structure and generating a D22(4) hydrogen bonding motif. Hydrogen bonded dimers are linked by π-π interactions within the structure. The azo-aldehyde ligand behaved as bidentate, coordinating through the nitrogen atom of the azomethine group and or oxygen atom of phenolic hydroxyl group. Additionally, optimized structures of the three possible tautomers of the compound were obtained using B3LYP method with 6-311++G(d,p), 6-31G and 3-21G basis sets in the gas phase. B3LYP/6-311++G(d,p) level is found to be the best level for calculation. The electronic spectra of the compounds in the 200-800 nm range were obtained in three organic solvents.

  10. Evolutionary Computing

    SciTech Connect

    Patton, Robert M; Cui, Xiaohui; Jiao, Yu; Potok, Thomas E

    2008-01-01

    The rate at which information overwhelms humans is significantly more than the rate at which humans have learned to process, analyze, and leverage this information. To overcome this challenge, new methods of computing must be formulated, and scientist and engineers have looked to nature for inspiration in developing these new methods. Consequently, evolutionary computing has emerged as new paradigm for computing, and has rapidly demonstrated its ability to solve real-world problems where traditional techniques have failed. This field of work has now become quite broad and encompasses areas ranging from artificial life to neural networks. This chapter focuses specifically on two sub-areas of nature-inspired computing: Evolutionary Algorithms and Swarm Intelligence.

  11. Computer Stimulation

    ERIC Educational Resources Information Center

    Moore, John W.; Moore, Elizabeth

    1977-01-01

    Discusses computer simulation approach of Limits to Growth, in which interactions of five variables (population, pollution, resources, food per capita, and industrial output per capita) indicate status of the world. Reviews other books that predict future of the world. (CS)

  12. LHC Computing

    SciTech Connect

    Lincoln, Don

    2015-07-28

    The LHC is the world’s highest energy particle accelerator and scientists use it to record an unprecedented amount of data. This data is recorded in electronic format and it requires an enormous computational infrastructure to convert the raw data into conclusions about the fundamental rules that govern matter. In this video, Fermilab’s Dr. Don Lincoln gives us a sense of just how much data is involved and the incredible computer resources that makes it all possible.

  13. Advanced computing

    NASA Technical Reports Server (NTRS)

    1991-01-01

    Advanced concepts in hardware, software and algorithms are being pursued for application in next generation space computers and for ground based analysis of space data. The research program focuses on massively parallel computation and neural networks, as well as optical processing and optical networking which are discussed under photonics. Also included are theoretical programs in neural and nonlinear science, and device development for magnetic and ferroelectric memories.

  14. Synthesis, antimicrobial activity, structural and spectral characterization and DFT calculations of Co(II), Ni(II), Cu(II) and Pd(II) complexes of 4-amino-5-pyrimidinecarbonitrile.

    PubMed

    Mohamed, Tarek A; Shaaban, Ibrahim A; Farag, Rabei S; Zoghaib, Wajdi M; Afifi, Mahmoud S

    2015-01-25

    Co(II), Ni(II), Cu(II) and Pd(II) complexes of 4-amino-5-pyrimidinecarbonitrile (APC) have been synthesized and characterized using elemental analysis, magnetic susceptibility, mass spectrometry, infrared (4000-200 cm(-1)), UV-Visible (200-1100 nm), (1)H NMR and ESR spectroscopy as well as TGA analysis. The molar conductance measurements in DMSO imply non-electrolytic complexes, formulated as [M(APC)2Cl2] where M=Co(II), Ni(II), Cu(II) and Pd(II). The infrared spectra of Co(II), Ni(II) and Cu(II) complexes indicate a bidentate type of bonding for APC through the exocyclic amino and adjacent pyrimidine nitrogen as donors whereas APC coordinated to Pd(II) ion as a monodentated ligand via a pyrimidine nitrogen donor. The magnetic measurements and the electronic absorption spectra support distorted octahedral geometries for Co(II), Ni(II) and Cu(II) complexes however a square planar complex was favored for the Pd(II) complex (C2h skeleton symmetry). In addition, we carried out B3LYP and ω-B97XD geometry optimization at 6-31G(d) basis set except for Pd(II) where we implemented LanL2DZ/6-31G(d) combined basis set. The computational results favor all trans geometrical isomers where amino N, pyrimidine N and Cl are trans to each other (structure 1). Finally, APC and its divalent metal ion complexes were screened for their antibacterial activity, and the synthesized complexes were found to be more potent antimicrobial agents than APC against one or more microbial species. PMID:25105264

  15. Synthesis, antimicrobial activity, structural and spectral characterization and DFT calculations of Co(II), Ni(II), Cu(II) and Pd(II) complexes of 4-amino-5-pyrimidinecarbonitrile

    NASA Astrophysics Data System (ADS)

    Mohamed, Tarek A.; Shaaban, Ibrahim A.; Farag, Rabei S.; Zoghaib, Wajdi M.; Afifi, Mahmoud S.

    2015-01-01

    Co(II), Ni(II), Cu(II) and Pd(II) complexes of 4-amino-5-pyrimidinecarbonitrile (APC) have been synthesized and characterized using elemental analysis, magnetic susceptibility, mass spectrometry, infrared (4000-200 cm-1), UV-Visible (200-1100 nm), 1H NMR and ESR spectroscopy as well as TGA analysis. The molar conductance measurements in DMSO imply non-electrolytic complexes, formulated as [M(APC)2Cl2] where M = Co(II), Ni(II), Cu(II) and Pd(II). The infrared spectra of Co(II), Ni(II) and Cu(II) complexes indicate a bidentate type of bonding for APC through the exocyclic amino and adjacent pyrimidine nitrogen as donors whereas APC coordinated to Pd(II) ion as a monodentated ligand via a pyrimidine nitrogen donor. The magnetic measurements and the electronic absorption spectra support distorted octahedral geometries for Co(II), Ni(II) and Cu(II) complexes however a square planar complex was favored for the Pd(II) complex (C2h skeleton symmetry). In addition, we carried out B3LYP and ω-B97XD geometry optimization at 6-31G(d) basis set except for Pd(II) where we implemented LanL2DZ/6-31G(d) combined basis set. The computational results favor all trans geometrical isomers where amino N, pyrimidine N and Cl are trans to each other (structure 1). Finally, APC and its divalent metal ion complexes were screened for their antibacterial activity, and the synthesized complexes were found to be more potent antimicrobial agents than APC against one or more microbial species.

  16. Coronal type II bursts and interplanetary type II bursts: Distinct shock drivers

    NASA Astrophysics Data System (ADS)

    Suryanarayana, G. S.

    2012-02-01

    We study solar radio type II bursts combining with Wind/WAVES type II bursts and coronal mass ejections (CMEs). The aim of the present work is to investigate the effectiveness of shocks to cause type II bursts in the solar corona and the interplanetary space. We consider the following findings. The distribution of the cessation heights of type II emission is confined to a rather narrow range of height than the distribution of the heights of start frequencies. This is suggestive of the presence of a gradient for the Alfvén speed from the heliocentric height of ˜1.4 solar radii. The range of the kinetic energy of CMEs associated with coronal type II emission taken together with the suggested computation method and the Alfvén speed gradient, indicates the limit to the height up to which type II emission could be expected. This height is ˜2 solar radii from the center of the Sun. Further, the large time gap between the cessation time and heights of coronal type II emission and the commencement time and heights of most of the IP type II bursts do not account for the difference between the two heights and the average shock speed. Also, there is clear difference in the magnitude of the kinetic energies and the distinct characteristics of the CMEs associated with coronal and IP type II bursts. Hence, we suggest that in most instances the coronal type II bursts and IP type II bursts occur due to distinct shocks. We also address the question of the origin of type II bursts and discuss the possible explanation of observed results.

  17. Chromatin Computation

    PubMed Central

    Bryant, Barbara

    2012-01-01

    In living cells, DNA is packaged along with protein and RNA into chromatin. Chemical modifications to nucleotides and histone proteins are added, removed and recognized by multi-functional molecular complexes. Here I define a new computational model, in which chromatin modifications are information units that can be written onto a one-dimensional string of nucleosomes, analogous to the symbols written onto cells of a Turing machine tape, and chromatin-modifying complexes are modeled as read-write rules that operate on a finite set of adjacent nucleosomes. I illustrate the use of this “chromatin computer” to solve an instance of the Hamiltonian path problem. I prove that chromatin computers are computationally universal – and therefore more powerful than the logic circuits often used to model transcription factor control of gene expression. Features of biological chromatin provide a rich instruction set for efficient computation of nontrivial algorithms in biological time scales. Modeling chromatin as a computer shifts how we think about chromatin function, suggests new approaches to medical intervention, and lays the groundwork for the engineering of a new class of biological computing machines. PMID:22567109

  18. Computational chemistry

    NASA Technical Reports Server (NTRS)

    Arnold, J. O.

    1987-01-01

    With the advent of supercomputers, modern computational chemistry algorithms and codes, a powerful tool was created to help fill NASA's continuing need for information on the properties of matter in hostile or unusual environments. Computational resources provided under the National Aerodynamics Simulator (NAS) program were a cornerstone for recent advancements in this field. Properties of gases, materials, and their interactions can be determined from solutions of the governing equations. In the case of gases, for example, radiative transition probabilites per particle, bond-dissociation energies, and rates of simple chemical reactions can be determined computationally as reliably as from experiment. The data are proving to be quite valuable in providing inputs to real-gas flow simulation codes used to compute aerothermodynamic loads on NASA's aeroassist orbital transfer vehicles and a host of problems related to the National Aerospace Plane Program. Although more approximate, similar solutions can be obtained for ensembles of atoms simulating small particles of materials with and without the presence of gases. Computational chemistry has application in studying catalysis, properties of polymers, all of interest to various NASA missions, including those previously mentioned. In addition to discussing these applications of computational chemistry within NASA, the governing equations and the need for supercomputers for their solution is outlined.

  19. Computational structures for robotic computations

    NASA Technical Reports Server (NTRS)

    Lee, C. S. G.; Chang, P. R.

    1987-01-01

    The computational problem of inverse kinematics and inverse dynamics of robot manipulators by taking advantage of parallelism and pipelining architectures is discussed. For the computation of inverse kinematic position solution, a maximum pipelined CORDIC architecture has been designed based on a functional decomposition of the closed-form joint equations. For the inverse dynamics computation, an efficient p-fold parallel algorithm to overcome the recurrence problem of the Newton-Euler equations of motion to achieve the time lower bound of O(log sub 2 n) has also been developed.

  20. Computational Investigations on Enzymatic Catalysis and Inhibition

    NASA Astrophysics Data System (ADS)

    Simard, Daniel

    Enzymes are the bimolecular "workhorses" of the cell due to their range of functions and their requirement for cellular success. The atomistic details of how they function can provide key insights into the fundamentals of catalysis and in turn, provide a blueprint for biotechnological advances. A wide range of contemporary computational techniques has been applied with the aim to characterize recently discovered intermediates or to provide insights into enzymatic mechanisms and inhibition. More specifically, an assessment of methods was conducted to evaluate the presence of the growing number 3-- and 4--coordinated sulfur intermediates in proteins/enzymes. Furthermore, two mechanisms have been investigated, the mu-OH mechanism of the hydrolysis of dimethylphosphate in Glycerophosphodiesterase (GpdQ) using five different homonuclear metal combinations Zn(II)/Zn(II), Co(II)/Co(II), Mn(II)/Mn(II), Cd(II)/Cd(II) and Ca(II)/Ca(II) as well as a preliminary study into the effectivness of boron as an inhibitor in the serine protease reaction of class A TEM-1 beta-lactamases.

  1. Improvement of AMGA Python Client Library for Belle II Experiment

    NASA Astrophysics Data System (ADS)

    Kwak, Jae-Hyuck; Park, Geunchul; Huh, Taesang; Hwang, Soonwook

    2015-12-01

    This paper describes the recent improvement of the AMGA (ARDA Metadata Grid Application) python client library for the Belle II Experiment. We were drawn to the action items related to library improvement after in-depth discussions with the developer of the Belle II distributed computing system. The improvement includes client-side metadata federation support in python, DIRAC SSL library support as well as API refinement for synchronous operation. Some of the improvements have already been applied to the AMGA python client library as bundled with the Belle II distributed computing software. The recent mass Monte- Carlo (MC) production campaign shows that the AMGA python client library is reliably stable.

  2. [DNA computing].

    PubMed

    Błasiak, Janusz; Krasiński, Tadeusz; Popławski, Tomasz; Sakowski, Sebastian

    2011-01-01

    Biocomputers can be an alternative for traditional "silicon-based" computers, which continuous development may be limited due to further miniaturization (imposed by the Heisenberg Uncertainty Principle) and increasing the amount of information between the central processing unit and the main memory (von Neuman bottleneck). The idea of DNA computing came true for the first time in 1994, when Adleman solved the Hamiltonian Path Problem using short DNA oligomers and DNA ligase. In the early 2000s a series of biocomputer models was presented with a seminal work of Shapiro and his colleguas who presented molecular 2 state finite automaton, in which the restriction enzyme, FokI, constituted hardware and short DNA oligomers were software as well as input/output signals. DNA molecules provided also energy for this machine. DNA computing can be exploited in many applications, from study on the gene expression pattern to diagnosis and therapy of cancer. The idea of DNA computing is still in progress in research both in vitro and in vivo and at least promising results of these research allow to have a hope for a breakthrough in the computer science. PMID:21735816

  3. Computational mechanics

    SciTech Connect

    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.

  4. Computational psychiatry.

    PubMed

    Wang, Xiao-Jing; Krystal, John H

    2014-11-01

    Psychiatric disorders such as autism and schizophrenia, arise from abnormalities in brain systems that underlie cognitive, emotional, and social functions. The brain is enormously complex and its abundant feedback loops on multiple scales preclude intuitive explication of circuit functions. In close interplay with experiments, theory and computational modeling are essential for understanding how, precisely, neural circuits generate flexible behaviors and their impairments give rise to psychiatric symptoms. This Perspective highlights recent progress in applying computational neuroscience to the study of mental disorders. We outline basic approaches, including identification of core deficits that cut across disease categories, biologically realistic modeling bridging cellular and synaptic mechanisms with behavior, and model-aided diagnosis. The need for new research strategies in psychiatry is urgent. Computational psychiatry potentially provides powerful tools for elucidating pathophysiology that may inform both diagnosis and treatment. To achieve this promise will require investment in cross-disciplinary training and research in this nascent field. PMID:25442941

  5. Computational Psychiatry

    PubMed Central

    Wang, Xiao-Jing; Krystal, John H.

    2014-01-01

    Psychiatric disorders such as autism and schizophrenia arise from abnormalities in brain systems that underlie cognitive, emotional and social functions. The brain is enormously complex and its abundant feedback loops on multiple scales preclude intuitive explication of circuit functions. In close interplay with experiments, theory and computational modeling are essential for understanding how, precisely, neural circuits generate flexible behaviors and their impairments give rise to psychiatric symptoms. This Perspective highlights recent progress in applying computational neuroscience to the study of mental disorders. We outline basic approaches, including identification of core deficits that cut across disease categories, biologically-realistic modeling bridging cellular and synaptic mechanisms with behavior, model-aided diagnosis. The need for new research strategies in psychiatry is urgent. Computational psychiatry potentially provides powerful tools for elucidating pathophysiology that may inform both diagnosis and treatment. To achieve this promise will require investment in cross-disciplinary training and research in this nascent field. PMID:25442941

  6. Indium-111-Photofrin-II scintillation scan

    SciTech Connect

    Origitano, T.C.; Karesh, S.M.; Reichman, O.H.; Henkin, R.E.; Caron, M.J.

    1989-04-01

    Photodynamic therapy is under intense investigation as an adjuvant treatment for malignant glial tumors of the central nervous system. Photofrin-II (HpD-II) is currently the most actively investigated photosensitizing agent. A crucial issue regarding the safe and efficacious usage of HpD-II-based photodynamic therapy is the individual in vivo kinetics of tumor uptake and retention, compared with normal brain clearance. The optimal time for photoactivation of sensitized tumor must be known to ensure a high target-to-nontarget ratio, resulting in the maximal tumor destruction while preserving normal brain. Our laboratory developed a radionuclide scan based on 111indium (111In)-labeled HpD-II to evaluate HpD-II localization and clearance noninvasively within a canine model of intracerebral gliosarcoma. Synthesis of the 111In-HpD-II complex in greater than 90% yield is achieved by a simple, rapid labeling method. Radiochemical purity and stability were verified by high-performance liquid chromatography. Using the canine model of intracerebral gliosarcoma, we followed the uptake of 111In-HpD-II in tumors with serial scintillation scanning. Localization of the tumor by 111In-HpD-II has been verified by contrast-enhanced computed tomographic scan followed by gross and histological examination of the enhancing brain region. Total body biodistribution of 111In-HpD-II at various times after injection has been evaluated. The ratio of uptake in tumor compared with surrounding brain peaked at 72 hours after injection. The knowledge of regional distribution and concentration of a photosensitizing agent within a tumor mass and surrounding brain allows for the most efficacious timing and localization of a photoactivating source.

  7. Computational mechanics

    SciTech Connect

    Raboin, P J

    1998-01-01

    The Computational Mechanics thrust area is a vital and growing facet of the Mechanical Engineering Department at Lawrence Livermore National Laboratory (LLNL). This work supports the development of computational analysis tools in the areas of structural mechanics and heat transfer. Over 75 analysts depend on thrust area-supported software running on a variety of computing platforms to meet the demands of LLNL programs. Interactions with the Department of Defense (DOD) High Performance Computing and Modernization Program and the Defense Special Weapons Agency are of special importance as they support our ParaDyn project in its development of new parallel capabilities for DYNA3D. Working with DOD customers has been invaluable to driving this technology in directions mutually beneficial to the Department of Energy. Other projects associated with the Computational Mechanics thrust area include work with the Partnership for a New Generation Vehicle (PNGV) for ''Springback Predictability'' and with the Federal Aviation Administration (FAA) for the ''Development of Methodologies for Evaluating Containment and Mitigation of Uncontained Engine Debris.'' In this report for FY-97, there are five articles detailing three code development activities and two projects that synthesized new code capabilities with new analytic research in damage/failure and biomechanics. The article this year are: (1) Energy- and Momentum-Conserving Rigid-Body Contact for NIKE3D and DYNA3D; (2) Computational Modeling of Prosthetics: A New Approach to Implant Design; (3) Characterization of Laser-Induced Mechanical Failure Damage of Optical Components; (4) Parallel Algorithm Research for Solid Mechanics Applications Using Finite Element Analysis; and (5) An Accurate One-Step Elasto-Plasticity Algorithm for Shell Elements in DYNA3D.

  8. Computational vision

    NASA Technical Reports Server (NTRS)

    Barrow, H. G.; Tenenbaum, J. M.

    1981-01-01

    The range of fundamental computational principles underlying human vision that equally apply to artificial and natural systems is surveyed. There emerges from research a view of the structuring of vision systems as a sequence of levels of representation, with the initial levels being primarily iconic (edges, regions, gradients) and the highest symbolic (surfaces, objects, scenes). Intermediate levels are constrained by information made available by preceding levels and information required by subsequent levels. In particular, it appears that physical and three-dimensional surface characteristics provide a critical transition from iconic to symbolic representations. A plausible vision system design incorporating these principles is outlined, and its key computational processes are elaborated.

  9. Computer viruses

    NASA Technical Reports Server (NTRS)

    Denning, Peter J.

    1988-01-01

    The worm, Trojan horse, bacterium, and virus are destructive programs that attack information stored in a computer's memory. Virus programs, which propagate by incorporating copies of themselves into other programs, are a growing menace in the late-1980s world of unprotected, networked workstations and personal computers. Limited immunity is offered by memory protection hardware, digitally authenticated object programs,and antibody programs that kill specific viruses. Additional immunity can be gained from the practice of digital hygiene, primarily the refusal to use software from untrusted sources. Full immunity requires attention in a social dimension, the accountability of programmers.

  10. Computer systems

    NASA Technical Reports Server (NTRS)

    Olsen, Lola

    1992-01-01

    In addition to the discussions, Ocean Climate Data Workshop hosts gave participants an opportunity to hear about, see, and test for themselves some of the latest computer tools now available for those studying climate change and the oceans. Six speakers described computer systems and their functions. The introductory talks were followed by demonstrations to small groups of participants and some opportunities for participants to get hands-on experience. After this familiarization period, attendees were invited to return during the course of the Workshop and have one-on-one discussions and further hands-on experience with these systems. Brief summaries or abstracts of introductory presentations are addressed.

  11. Quantum Computation

    NASA Astrophysics Data System (ADS)

    Ekert, Artur

    1994-08-01

    As computers become faster they must become smaller because of the finiteness of the speed of light. The history of computer technology has involved a sequence of changes from one type of physical realisation to another - from gears to relays to valves to transistors to integrated circuits and so on. Quantum mechanics is already important in the design of microelectronic components. Soon it will be necessary to harness quantum mechanics rather than simply take it into account, and at that point it will be possible to give data processing devices new functionality.

  12. A study of the ground and excited states of Al3 and Al3-. II. Computational analysis of the 488 nm anion photoelectron spectrum and a reconsideration of the Al3 bond dissociation energy

    NASA Astrophysics Data System (ADS)

    Miller, Stephen R.; Schultz, Nathan E.; Truhlar, Donald G.; Leopold, Doreen G.

    2009-01-01

    Computational results are reported for the ground and low-lying excited electronic states of Al3- and Al3 and compared with the available spectroscopic data. In agreement with previous assignments, the six photodetachment transitions observed in the vibrationally resolved 488nm photoelectron spectrum of Al3- are assigned as arising from the ground X˜A1'1(A11) and excited B23 states of Al3- and accessing the ground X˜A1'2(A12) and excited A2″2(B12), A24, and B22 states of Al3 (with C2v labels for D3h states in parentheses). Geometries and vibrational frequencies obtained by PBE0 hybrid density functional calculations using the 6-311+G(3d2f) basis set and energies calculated using coupled cluster theory with single and double excitations and a quasiperturbative treatment of connected triple excitations (CCSD(T)) with the aug-cc-pVxZ {x =D, T, Q} basis sets with exponential extrapolation to the complete basis set limit are in good agreement with experiment. Franck-Condon spectra calculated in the harmonic approximation, using either the Sharp-Rosenstock-Chen method which includes Duschinsky rotation or the parallel-mode Hutchisson method, also agree well with the observed spectra. Possible assignments for the higher-energy bands observed in the previously reported UV photoelectron spectra are suggested. Descriptions of the photodetachment transition between the Al3- and Al3 ground states in terms of natural bond order (NBO) analyses and total electron density difference distributions are discussed. A reinterpretation of the vibrational structure in the resonant two-photon ionization spectrum of Al3 is proposed, which supports its original assignment as arising from the X˜A1'2 ground state, giving an Al3 bond dissociation energy, D0(Al2-Al), of 2.403±0.001eV. With this reduction by 0.3eV from the currently recommended value, the present calculated dissociation energies of Al3, Al3-, and Al3+ are consistent with the experimental data.

  13. Belle II public and private cloud management in VMDIRAC system.

    NASA Astrophysics Data System (ADS)

    Grzymkowski, Rafa; Hara, Takanori; Belle computing Group, II

    2015-12-01

    The role of cloud computing technology in the distributed computing for HEP experiments grows rapidly. Some experiments (Atlas, BES-III, LHCb) already exploit private and public cloud resources for the data processing. Future experiments such as Belle II or upgraded LHC experiments will largely rely on the availability of cloud resources and therefore their computing models have to be adjusted to the specific features of cloud environment, in particular to the on-demand computing paradigm. Belle II experiment at SuperKEKB will start physics run in 2017. Belle II computing requirements are challenging. The data size at the level of hundred PB is expected after several years of operation, around 2020. The baseline solution selected for distributed processing is the DIRAC system. DIRAC can handle variety of computing resources including Grids, Clouds and independent clusters. Cloud resources can be connected by VMDIRAC module through public interfaces. In particular the mechanism of dynamic activation of new virtual machines with reserved job slots for new tasks in case of an increasing demand for computing resources is introduced. This work is focused on VMDIRAC interaction with public (Amazon EC2) and private (CC1) cloud. The solution applied by Belle II experiment and the experience from Monte Carlo production campaigns will be presented. Updated computation costs for different use cases will be shown.

  14. Type II universal spacetimes

    NASA Astrophysics Data System (ADS)

    Hervik, S.; Málek, T.; Pravda, V.; Pravdová, A.

    2015-12-01

    We study type II universal metrics of the Lorentzian signature. These metrics simultaneously solve vacuum field equations of all theories of gravitation with the Lagrangian being a polynomial curvature invariant constructed from the metric, the Riemann tensor and its covariant derivatives of an arbitrary order. We provide examples of type II universal metrics for all composite number dimensions. On the other hand, we have no examples for prime number dimensions and we prove the non-existence of type II universal spacetimes in five dimensions. We also present type II vacuum solutions of selected classes of gravitational theories, such as Lovelock, quadratic and L({{Riemann}}) gravities.

  15. Computer Guerrillas.

    ERIC Educational Resources Information Center

    Immel, A. Richard

    1983-01-01

    Describes several cases in which microcomputers were used to prevent large organizations (e.g., utility companies, U.S. Government Forestry Commission) from carrying out actions considered not to be in the public's best interests. The use of the computers by social activitists in their efforts to halt environmental destruction is discussed. (EAO)

  16. Computer Corner.

    ERIC Educational Resources Information Center

    Smith, David A.; And Others

    1986-01-01

    APL was invented specifically as a mathematical teaching tool, and is an excellent vehicle for teaching mathematical concepts using computers. This article illustrates the use of APL in teaching many different topics in mathematics, including logic, set theory, functions, statistics, linear algebra, and matrices. (MNS)

  17. Computer Corner.

    ERIC Educational Resources Information Center

    Mason, Margie

    1985-01-01

    Provides tips to help primary-aged students with computer keyboarding skills (suggesting the use of color codes and listing currently available software). Also describes (and lists) a program which helps test students' understanding of IF-THEN statements and illustrates some hazards of "spaghetti programming" (debugging). (JN)

  18. Computational Musicology.

    ERIC Educational Resources Information Center

    Bel, Bernard; Vecchione, Bernard

    1993-01-01

    Asserts that a revolution has been occurring in musicology since the 1970s. Contends that music has change from being only a source of emotion to appearing more open to science and techniques based on computer technology. Describes recent research and other writings about the topic and provides an extensive bibliography. (CFR)

  19. Computational trigonometry

    SciTech Connect

    Gustafson, K.

    1994-12-31

    By means of the author`s earlier theory of antieigenvalues and antieigenvectors, a new computational approach to iterative methods is presented. This enables an explicit trigonometric understanding of iterative convergence and provides new insights into the sharpness of error bounds. Direct applications to Gradient descent, Conjugate gradient, GCR(k), Orthomin, CGN, GMRES, CGS, and other matrix iterative schemes will be given.

  20. Computer proposals

    NASA Astrophysics Data System (ADS)

    Richman, Barbara T.

    To expand the research community's access to supercomputers, the National Science Foundation (NSF) has begun a program to match researchers who require the capabilities of a supercomputer with those facilities that have such computer resources available.Recent studies on computer needs in scientific and engineering research underscore the need for greater access to supercomputers (Eos, July 6, 1982, p. 562), especially those categorized as “Class VI” machines. Complex computer models for research on astronomy, the oceans, and the atmosphere often require such capabilities. In addition, similar needs are emerging in the earth sciences: A Union session at the AGU Fall Meeting in San Francisco this week will focus on the research computing needs of the geosciences. A Class VI supercomputer has a memory capacity of at least 1 megaword, a speed of upwards of 100 MFLOPS (million floating point operations per second), and both scalar and vector registers in the CPU (central processing unit). Examples of Class VI machines are the CRAY-1 and the CYBER 205. The high costs o f these machines, the most powerful ones available, preclude most research facilities from owning one.

  1. 48 CFR 42.709-4 - Computing interest.

    Code of Federal Regulations, 2011 CFR

    2011-10-01

    ... 48 Federal Acquisition Regulations System 1 2011-10-01 2011-10-01 false Computing interest. 42.709... MANAGEMENT CONTRACT ADMINISTRATION AND AUDIT SERVICES Indirect Cost Rates 42.709-4 Computing interest. For 42.709-1(a)(1)(ii), compute interest on any paid portion of the disallowed cost as follows: (a)...

  2. 48 CFR 42.709-4 - Computing interest.

    Code of Federal Regulations, 2010 CFR

    2010-10-01

    ... 48 Federal Acquisition Regulations System 1 2010-10-01 2010-10-01 false Computing interest. 42.709... MANAGEMENT CONTRACT ADMINISTRATION AND AUDIT SERVICES Indirect Cost Rates 42.709-4 Computing interest. For 42.709-1(a)(1)(ii), compute interest on any paid portion of the disallowed cost as follows: (a)...

  3. 48 CFR 42.709-4 - Computing interest.

    Code of Federal Regulations, 2012 CFR

    2012-10-01

    ... 48 Federal Acquisition Regulations System 1 2012-10-01 2012-10-01 false Computing interest. 42.709... MANAGEMENT CONTRACT ADMINISTRATION AND AUDIT SERVICES Indirect Cost Rates 42.709-4 Computing interest. For 42.709-1(a)(1)(ii), compute interest on any paid portion of the disallowed cost as follows: (a)...

  4. 48 CFR 42.709-4 - Computing interest.

    Code of Federal Regulations, 2013 CFR

    2013-10-01

    ... 48 Federal Acquisition Regulations System 1 2013-10-01 2013-10-01 false Computing interest. 42.709... MANAGEMENT CONTRACT ADMINISTRATION AND AUDIT SERVICES Indirect Cost Rates 42.709-4 Computing interest. For 42.709-1(a)(1)(ii), compute interest on any paid portion of the disallowed cost as follows: (a)...

  5. 48 CFR 42.709-4 - Computing interest.

    Code of Federal Regulations, 2014 CFR

    2014-10-01

    ... 48 Federal Acquisition Regulations System 1 2014-10-01 2014-10-01 false Computing interest. 42.709... MANAGEMENT CONTRACT ADMINISTRATION AND AUDIT SERVICES Indirect Cost Rates 42.709-4 Computing interest. For 42.709-1(a)(1)(ii), compute interest on any paid portion of the disallowed cost as follows: (a)...

  6. Bis(thiosemicarbazonato) chelates of Co(II), Ni(II), Cu(II), Pd(II) and Pt(II)

    NASA Astrophysics Data System (ADS)

    Chandra, Sulekh; Singh, R.

    1985-01-01

    Bis chelates of Co(II), Ni(II), Cu(II), Pd(II) and Pt(II) with the enolic form of diethyl ketone and methyl n-propyl thiosemicarbazones were synthesized and characterized by elemental analyses, magnetic moments, i.r. and electronic and electron spin resonance spectral studies. All the complexes were found to have the composition ML 2 [where M = Co(II), Ni(II), Cu(II), Pd(ii) and Pt(II) and L = thiosemicarbazones of diethyl ketone and methyl n-propyl ketone]. Co(II) and Cu(II) complexes are paramagnetic and may have polymeric six-coordinate octahedral and square planar geometries, respectively. The Ni(II), Pd(II) and Pt(II) complexes are diamagnetic and may have square planar geometries. Pyridine adducts (ML 2·2Py) of Ni(II) and Cu(II) complexes were also prepared and characterized.

  7. Program Activity/Training Plans. STIP II (Skill Training Improvement Programs Round II).

    ERIC Educational Resources Information Center

    Los Angeles Community Coll. District, CA.

    Detailed operational guidelines, training objectives, and learning activities are provided for the Los Angeles Community College District's Skill Training Improvement Programs (STIP II), which are designed to train students for immediate employment. The first of four reports covers Los Angeles Southwest College's computer programming trainee…

  8. Job Development Plans. STIP II (Skill Training Improvement Programs Round II).

    ERIC Educational Resources Information Center

    Los Angeles Community Coll. District, CA.

    Four reports are presented detailing the plans for obtaining employment and ensuring job retention for students who have completed a course of study in the Los Angeles Community College District's Skill Training Improvement Programs (STIP II). Job development plans are submitted for: Los Angeles Southwest College's computer programming program;…

  9. Amorphous Computing

    NASA Astrophysics Data System (ADS)

    Sussman, Gerald

    2002-03-01

    Digital computers have always been constructed to behave as precise arrangements of reliable parts, and our techniques for organizing computations depend upon this precision and reliability. Two emerging technologies, however, are begnning to undercut these assumptions about constructing and programming computers. These technologies -- microfabrication and bioengineering -- will make it possible to assemble systems composed of myriad information- processing units at almost no cost, provided: 1) that not all the units need to work correctly; and 2) that there is no need to manufacture precise geometrical arrangements or interconnection patterns among them. Microelectronic mechanical components are becoming so inexpensive to manufacture that we can anticipate combining logic circuits, microsensors, actuators, and communications devices integrated on the same chip to produce particles that could be mixed with bulk materials, such as paints, gels, and concrete. Imagine coating bridges or buildings with smart paint that can sense and report on traffic and wind loads and monitor structural integrity of the bridge. A smart paint coating on a wall could sense vibrations, monitor the premises for intruders, or cancel noise. Even more striking, there has been such astounding progress in understanding the biochemical mechanisms in individual cells, that it appears we'll be able to harness these mechanisms to construct digital- logic circuits. Imagine a discipline of cellular engineering that could tailor-make biological cells that function as sensors and actuators, as programmable delivery vehicles for pharmaceuticals, as chemical factories for the assembly of nanoscale structures. Fabricating such systems seem to be within our reach, even if it is not yet within our grasp Fabrication, however, is only part of the story. We can envision producing vast quantities of individual computing elements, whether microfabricated particles, engineered cells, or macromolecular computing

  10. Ovarian Cancer Stage II

    MedlinePlus

    ... hyphen, e.g. -historical Searches are case-insensitive Ovarian Cancer Stage II Add to My Pictures View /Download : ... 1650x675 View Download Large: 3300x1350 View Download Title: Ovarian Cancer Stage II Description: Three-panel drawing of stage ...

  11. World War II Homefront.

    ERIC Educational Resources Information Center

    Garcia, Rachel

    2002-01-01

    Presents an annotated bibliography that provides Web sites focusing on the U.S. homefront during World War II. Covers various topics such as the homefront, Japanese Americans, women during World War II, posters, and African Americans. Includes lesson plan sources and a list of additional resources. (CMK)

  12. Bacteria as computers making computers

    PubMed Central

    Danchin, Antoine

    2009-01-01

    Various efforts to integrate biological knowledge into networks of interactions have produced a lively microbial systems biology. Putting molecular biology and computer sciences in perspective, we review another trend in systems biology, in which recursivity and information replace the usual concepts of differential equations, feedback and feedforward loops and the like. Noting that the processes of gene expression separate the genome from the cell machinery, we analyse the role of the separation between machine and program in computers. However, computers do not make computers. For cells to make cells requires a specific organization of the genetic program, which we investigate using available knowledge. Microbial genomes are organized into a paleome (the name emphasizes the role of the corresponding functions from the time of the origin of life), comprising a constructor and a replicator, and a cenome (emphasizing community-relevant genes), made up of genes that permit life in a particular context. The cell duplication process supposes rejuvenation of the machine and replication of the program. The paleome also possesses genes that enable information to accumulate in a ratchet-like process down the generations. The systems biology must include the dynamics of information creation in its future developments. PMID:19016882

  13. RATIO COMPUTER

    DOEpatents

    Post, R.F.

    1958-11-11

    An electronic computer circuit is described for producing an output voltage proportional to the product or quotient of tbe voltages of a pair of input signals. ln essence, the disclosed invention provides a computer having two channels adapted to receive separate input signals and each having amplifiers with like fixed amplification factors and like negatlve feedback amplifiers. One of the channels receives a constant signal for comparison purposes, whereby a difference signal is produced to control the amplification factors of the variable feedback amplifiers. The output of the other channel is thereby proportional to the product or quotient of input signals depending upon the relation of input to fixed signals in the first mentioned channel.

  14. Computational Combustion

    SciTech Connect

    Westbrook, C K; Mizobuchi, Y; Poinsot, T J; Smith, P J; Warnatz, J

    2004-08-26

    Progress in the field of computational combustion over the past 50 years is reviewed. Particular attention is given to those classes of models that are common to most system modeling efforts, including fluid dynamics, chemical kinetics, liquid sprays, and turbulent flame models. The developments in combustion modeling are placed into the time-dependent context of the accompanying exponential growth in computer capabilities and Moore's Law. Superimposed on this steady growth, the occasional sudden advances in modeling capabilities are identified and their impacts are discussed. Integration of submodels into system models for spark ignition, diesel and homogeneous charge, compression ignition engines, surface and catalytic combustion, pulse combustion, and detonations are described. Finally, the current state of combustion modeling is illustrated by descriptions of a very large jet lifted 3D turbulent hydrogen flame with direct numerical simulation and 3D large eddy simulations of practical gas burner combustion devices.

  15. Singularity computations

    NASA Technical Reports Server (NTRS)

    Swedlow, J. L.

    1976-01-01

    An approach is described for singularity computations based on a numerical method for elastoplastic flow to delineate radial and angular distribution of field quantities and measure the intensity of the singularity. The method is applicable to problems in solid mechanics and lends itself to certain types of heat flow and fluid motion studies. Its use is not limited to linear, elastic, small strain, or two-dimensional situations.

  16. Computer-aided reliability estimation. [for fault-tolerant systems

    NASA Technical Reports Server (NTRS)

    Stiffler, J. J.

    1977-01-01

    Computer-aided reliability estimation (CARE) programs are developed to improve the tools available for estimating the reliability of fault-tolerant systems. A description is presented of a program, called CARE II, which was developed after the first program reported by Mathur (1971). Attention is given to the CARE II reliability model, the CARE II coverage model, and CARE II limitations which are to be rectified in CARE III. It is pointed out that the present coverage model in CARE II is extremely versatile. The major limitation is related to the burden placed on the user to determine the basic parameters from which the coverage calculations are made.

  17. Lifetimes and Oscillator Strengths for Ultraviolet Transitions in P II, Cl II and Cl III

    NASA Technical Reports Server (NTRS)

    Cheng, S.; Federman, S. R.; Schectman, R. M.; Brown, M.; Irving, R. E.; Fritts, M. C.; Gibson, N. D.

    2006-01-01

    Oscillator strengths for transitions in P II, Cl II and Cl III are derived from lifetimes and branching factions measured with beam-foil techniques. The focus is on the multiplets with a prominent interstellar line at 1153 A in P II which is seen in spectra of hot stars, and the lines at 1071 A in Cl II and 1011 A in Cl III whose lines are seen in spectra of diffuse interstellar clouds and the Io torus acquired with the Far Ultraviolet Spectroscopic Explorer. These data represent the first complete set of experimental f-values for the lines in the multiplets. Our results for P II (lambda)1153 agree well with Curtis semi-empirical predictions, as well as the large scale computations by Hibbert and by Tayal. The data for Cl II (lambda)1071 also agree very well with the most recent theoretical effort and with Morton s newest recommendations. For Cl III, however, our f-values are significantly larger than those given by Morton; instead, they are more consistent with recent large-scale theoretical calculations. Extensive tests provide confirmation that LS coupling rules apply to the transitions for the multiplets in Cl II and Cl III.

  18. LSPRAY-II: A Lagrangian Spray Module

    NASA Technical Reports Server (NTRS)

    Raju, M. S.

    2004-01-01

    LSPRAY-II is a Lagrangian spray solver developed for application with parallel computing and unstructured grids. It is designed to be massively parallel and could easily be coupled with any existing gas-phase flow and/or Monte Carlo Probability Density Function (PDF) solvers. The solver accommodates the use of an unstructured mesh with mixed elements of either triangular, quadrilateral, and/or tetrahedral type for the gas flow grid representation. It is mainly designed to predict the flow, thermal and transport properties of a rapidly vaporizing spray because of its importance in aerospace application. The manual provides the user with an understanding of various models involved in the spray formulation, its code structure and solution algorithm, and various other issues related to parallelization and its coupling with other solvers. With the development of LSPRAY-II, we have advanced the state-of-the-art in spray computations in several important ways.

  19. Software and Physics Simulation at Belle II

    NASA Astrophysics Data System (ADS)

    Fulsom, Bryan; Belle Collaboration, II

    2016-03-01

    The Belle II experiment at the SuperKEKB collider in Tsukuba, Japan, will start taking physics data in 2018 and will accumulate 50 ab-1 of e+e-collision data, about 50 times larger than the data set of the earlier Belle experiment. The new detector will use GEANT4 for Monte Carlo simulation and an entirely new software and reconstruction system based on modern computing tools. Examples of physics simulation including beam background overlays will be described.

  20. Computer vision

    NASA Technical Reports Server (NTRS)

    Gennery, D.; Cunningham, R.; Saund, E.; High, J.; Ruoff, C.

    1981-01-01

    The field of computer vision is surveyed and assessed, key research issues are identified, and possibilities for a future vision system are discussed. The problems of descriptions of two and three dimensional worlds are discussed. The representation of such features as texture, edges, curves, and corners are detailed. Recognition methods are described in which cross correlation coefficients are maximized or numerical values for a set of features are measured. Object tracking is discussed in terms of the robust matching algorithms that must be devised. Stereo vision, camera control and calibration, and the hardware and systems architecture are discussed.

  1. Multiple endocrine neoplasia (MEN) II

    MedlinePlus

    Sipple syndrome; MEN II; Pheochromocytoma - MEN II; Thyroid cancer - pheochromocytoma; Parathyroid cancer - pheochromocytoma ... The cause of MEN II is a defect in a gene called RET. This defect causes many tumors to appear in the same ...

  2. Juno II Launch Vehicle

    NASA Technical Reports Server (NTRS)

    1958-01-01

    The modified Jupiter C (sometimes called Juno I), used to launch Explorer I, had minimum payload lifting capabilities. Explorer I weighed slightly less than 31 pounds. Juno II was part of America's effort to increase payload lifting capabilities. Among other achievements, the vehicle successfully launched a Pioneer IV satellite on March 3, 1959, and an Explorer VII satellite on October 13, 1959. Responsibility for Juno II passed from the Army to the Marshall Space Flight Center when the Center was activated on July 1, 1960. On November 3, 1960, a Juno II sent Explorer VIII into a 1,000-mile deep orbit within the ionosphere.

  3. New computer architectures

    SciTech Connect

    Tiberghien, J.

    1984-01-01

    This book presents papers on supercomputers. Topics considered include decentralized computer architecture, new programming languages, data flow computers, reduction computers, parallel prefix calculations, structural and behavioral descriptions of digital systems, instruction sets, software generation, personal computing, and computer architecture education.

  4. Computational Astrophysics

    NASA Astrophysics Data System (ADS)

    Mickaelian, A. M.; Astsatryan, H. V.

    2015-07-01

    Present astronomical archives that contain billions of objects, both Galactic and extragalactic, and the vast amount of data on them allow new studies and discoveries. Astrophysical Virtual Observatories (VO) use available databases and current observing material as a collection of interoperating data archives and software tools to form a research environment in which complex research programs can be conducted. Most of the modern databases give at present VO access to the stored information, which makes possible also a fast analysis and managing of these data. Cross-correlations result in revealing new objects and new samples. Very often dozens of thousands of sources hide a few very interesting ones that are needed to be discovered by comparison of various physical characteristics. VO is a prototype of Grid technologies that allows distributed data computation, analysis and imaging. Particularly important are data reduction and analysis systems: spectral analysis, SED building and fitting, modelling, variability studies, cross correlations, etc. Computational astrophysics has become an indissoluble part of astronomy and most of modern research is being done by means of it.

  5. Computational crystallization.

    PubMed

    Altan, Irem; Charbonneau, Patrick; Snell, Edward H

    2016-07-15

    Crystallization is a key step in macromolecular structure determination by crystallography. While a robust theoretical treatment of the process is available, due to the complexity of the system, the experimental process is still largely one of trial and error. In this article, efforts in the field are discussed together with a theoretical underpinning using a solubility phase diagram. Prior knowledge has been used to develop tools that computationally predict the crystallization outcome and define mutational approaches that enhance the likelihood of crystallization. For the most part these tools are based on binary outcomes (crystal or no crystal), and the full information contained in an assembly of crystallization screening experiments is lost. The potential of this additional information is illustrated by examples where new biological knowledge can be obtained and where a target can be sub-categorized to predict which class of reagents provides the crystallization driving force. Computational analysis of crystallization requires complete and correctly formatted data. While massive crystallization screening efforts are under way, the data available from many of these studies are sparse. The potential for this data and the steps needed to realize this potential are discussed. PMID:26792536

  6. Relativistic Configuration Interaction calculations of the atomic properties of selected transition metal positive ions; Ni II, V II and W II

    NASA Astrophysics Data System (ADS)

    Abdalmoneam, Marwa Hefny

    Relativistic Configuration Interaction (RCI) method has been used to investigate atomic properties of the singly ionized transition metals including Nickel (Ni II), Vanadium (V II), and Tungsten (W II). The methodology of RCI computations was also improved. Specifically, the method to shift the energy diagonal matrix of the reference configurations was modified which facilitated including the effects of many electronic configurations that used to be difficult to be included in the energy matrix and speeded-up the final calculations of the bound and continuum energy spectrum. RCI results were obtained for three different cases: i. Atomic moments and polarizabilities of Ni II; ii. Hyperfine structure constants of V II; iii. Lifetime, Lande g-values, and Oscillator strength of W II. Four atomic quantities of Ni II were calculated; scalar dipole polarizability, off-diagonal electric dipole polarizability, non-adiabatic scalar dipole polarizability, and quadrupole polarizability of Ni II. These quantities appear as effective parameters in an effective potential model. These quantities are computed for the first time. The two hyperfine structure (HFS) constants ; magnetic dipole interaction constant, A, and the electric quadrupole interaction constant, B, have been calculated for the V II 3d4, 3d3 4s, and 3d 2 4s2 J=1 to 5 even parity states . Analysis of the results shows the sum of HFS A of nearby energy levels to be conserved. The Lande g-value and the vector composition percentages for all the wavefunctions of those configurations have also been calculated. RCI results are in good agreement with most of the available experimental data. Lifetimes of 175 decay branches in W II have been calculated. Also, Lande g-values have been calculated for all measured W II odd parity levels J=1/2-11/2. The RCI oscillator strengths and branching fraction values of the lowest 10 energy levels for each odd parity J are presented. The calculated results are only in semi

  7. Physics Division computer facilities

    SciTech Connect

    Cyborski, D.R.; Teh, K.M.

    1995-08-01

    The Physics Division maintains several computer systems for data analysis, general-purpose computing, and word processing. While the VMS VAX clusters are still used, this past year saw a greater shift to the Unix Cluster with the addition of more RISC-based Unix workstations. The main Divisional VAX cluster which consists of two VAX 3300s configured as a dual-host system serves as boot nodes and disk servers to seven other satellite nodes consisting of two VAXstation 3200s, three VAXstation 3100 machines, a VAX-11/750, and a MicroVAX II. There are three 6250/1600 bpi 9-track tape drives, six 8-mm tapes and about 9.1 GB of disk storage served to the cluster by the various satellites. Also, two of the satellites (the MicroVAX and VAX-11/750) have DAPHNE front-end interfaces for data acquisition. Since the tape drives are accessible cluster-wide via a software package, they are, in addition to replay, used for tape-to-tape copies. There is however, a satellite node outfitted with two 8 mm drives available for this purpose. Although not part of the main cluster, a DEC 3000 Alpha machine obtained for data acquisition is also available for data replay. In one case, users reported a performance increase by a factor of 10 when using this machine.

  8. Network II Database

    Energy Science and Technology Software Center (ESTSC)

    1994-11-07

    The Oak Ridge National Laboratory (ORNL) Rail and Barge Network II Database is a representation of the rail and barge system of the United States. The network is derived from the Federal Rail Administration (FRA) rail database.

  9. Factor II deficiency

    MedlinePlus

    ... blood. It leads to problems with blood clotting (coagulation). Factor II is also known as prothrombin. ... blood clots form. This process is called the coagulation cascade. It involves special proteins called coagulation, or ...

  10. A series of M(II)Cu(II)3 stars (M = Mn, Ni, Cu, Zn) exhibiting unusual magnetic properties.

    PubMed

    Mondal, Suraj; Mandal, Shuvankar; Carrella, Luca; Jana, Arpita; Fleck, Michel; Köhn, Andreas; Rentschler, Eva; Mohanta, Sasankasekhar

    2015-01-01

    The work in this report describes the syntheses, electrospray ionization mass spectromtery, structures, and experimental and density functional theoretical (DFT) magnetic properties of four tetrametallic stars of composition [M(II)(Cu(II)L)3](ClO4)2 (1, M = Mn; 2, M = Ni; 3, M = Cu; 4, M = Zn) derived from a single-compartment Schiff base ligand, N,N'-bis(salicylidene)-1,4-butanediamine (H2L), which is the [2 + 1] condensation product of salicylaldehyde and 1,4-diaminobutane. The central metal ion (Mn(II), Ni(II), Cu(II), or Zn(II)) is linked with two μ2-phenoxo bridges of each of the three [Cu(II)L] moieties, and thus the central metal ion is encapsulated in between three [Cu(II)L] units. The title compounds are rare or sole examples of stars having these metal-ion combinations. In the cases of 1, 3, and 4, the four metal ions form a centered isosceles triangle, while the four metal ions in 2 form a centered equilateral triangle. Both the variable-temperature magnetic susceptibility and variable-field magnetization (at 2-10 K) of 1-3 have been measured and simulated contemporaneously. While the Mn(II)Cu(II)3 compound 1 exhibits ferromagnetic interaction with J = 1.02 cm(-1), the Ni(II)Cu(II)3 compound 2 and Cu(II)Cu(II)3 compound 3 exhibit antiferromagnetic interaction with J = -3.53 and -35.5 cm(-1), respectively. Variable-temperature magnetic susceptibility data of the Zn(II)Cu(II)3 compound 4 indicate very weak antiferromagnetic interaction of -1.4 cm(-1), as expected. On the basis of known correlations, the magnetic properties of 1-3 are unusual; it seems that ferromagnetic interaction in 1 and weak/moderate antiferromagnetic interaction in 2 and 3 are possibly related to the distorted coordination environment of the peripheral copper(II) centers (intermediate between square-planar and tetrahedral). DFT calculations have been done to elucidate the magnetic properties. The DFT-computed J values are quantitatively (for 1) or qualitatively (for 2 and 3) matched

  11. COMPUTER-AIDED SOLVENT DESIGN FOR POLLUTION PREVENTION: PARIS II

    EPA Science Inventory

    Solvent substitution is an attractive way of elijminating the use of regulated solvents because it usually does not require major chanages in existing processes, equipment or operations. Successful solvent substitution is dependent on finding solvents that are as effective or be...

  12. Computer vision

    SciTech Connect

    Not Available

    1982-01-01

    This paper discusses material from areas such as artificial intelligence, psychology, computer graphics, and image processing. The intent is to assemble a selection of this material in a form that will serve both as a senior/graduate-level academic text and as a useful reference to those building vision systems. This book has a strong artificial intelligence flavour, emphasising the belief that both the intrinsic image information and the internal model of the world are important in successful vision systems. The book is organised into four parts, based on descriptions of objects at four different levels of abstraction. These are: generalised images-images and image-like entities; segmented images-images organised into subimages that are likely to correspond to interesting objects; geometric structures-quantitative models of image and world structures; relational structures-complex symbolic descriptions of image and world structures. The book contains author and subject indexes.

  13. Cobalt(II) Complex of a Diazoalkane Radical Anion.

    PubMed

    Bonyhady, Simon J; Goldberg, Jonathan M; Wedgwood, Nicole; Dugan, Thomas R; Eklund, Andrew G; Brennessel, William W; Holland, Patrick L

    2015-06-01

    β-Diketiminate cobalt(I) precursors react with diphenyldiazomethane to give a compound that is shown by computational studies to be a diazoalkane radical anion antiferromagnetically coupled to a high-spin cobalt(II) ion. Thermolysis of this complex results in formal N-N cleavage to give a cobalt(II) ketimide complex. Experimental evaluation of the potential steps in the mechanism suggests that free azine is a likely intermediate in this reaction. PMID:25986783

  14. Fluorescent color factor calculation using dBASE-II.

    PubMed

    King, R L; Carter, H A; Birckbichler, P J

    1986-06-01

    A software system utilizing dBASE-II operating on a dual-drive Apple II+ computer is described. Color factors and retention times for 15 amino acids and epsilon-(gamma-glutamyl)lysine dipeptide are calculated following high performance liquid chromatography. The software package produces a listing of acceptable limits for these parameters calculated as plus and minus 2 standard deviations of the mean. The code is distributed in source form. PMID:3450360

  15. CATGEN: A Computer Assisted Test Generator.

    ERIC Educational Resources Information Center

    McCallum, L. W.

    1985-01-01

    Procedures for generating multiple-choice exams in psychology using the Apple IIe computer and the Applewriter II text editing software are described. The model is simple to use and provides flexibility in sequencing the choice of items from an instructor generated pool. (Author/RM)

  16. Foreign Language Teaching and the Computer.

    ERIC Educational Resources Information Center

    Garrett, Nina, Ed.; Hart, Robert S., Ed.

    1986-01-01

    "Juegos comunicativos," a software program designed for use with the Apple IIe, IIc, or II+, emphasizes "communicative" computer-assisted Spanish language learning through five educational games. The program uses Spanish vocabulary and structures to solve "problems" rather than the standard drill-and-practice format. (CB)

  17. Computer Series, 36: Bits and Pieces, 13.

    ERIC Educational Resources Information Center

    Moore, John W.

    1983-01-01

    Eleven computer/calculator programs (most are available from authors) are described. Topics include visualizing molecular vibrations, dynamic nuclear magnetic resonance spectra of two-spin systems, programming utilities for Apple II Plus, gas chromatography simulation for TRS-80, infrared spectra analysis on a calculator, naming chemical…

  18. Making Apple Computers Accessible to Blind Children.

    ERIC Educational Resources Information Center

    Renouf, Andrew; Phillips, Susan

    The study examined the feasibility of adapting commercially available educational software to a speech synthesizer compatible with the Apple II for use with 15 visually impaired students 8 to 12 years old. Ss were pre-tested on measures of auditory discrimination, computer literacy, keyboard proficiency, spelling, and language. Ss then received…

  19. Wanted: Computers in Classrooms Today, Not Tomorrow.

    ERIC Educational Resources Information Center

    Penning, Nick

    1991-01-01

    There are 10 times as many Nintendos in homes as computers in schools. American education is underfunded and locked into a post-World War II operational mode. A federal policy is needed to help schools acquire needed technology, support teachers' professional development, build research into practice, and integrate technology into school…

  20. Carnitine palmitoyltransferase II deficiency

    PubMed Central

    Roe, C R.; Yang, B-Z; Brunengraber, H; Roe, D S.; Wallace, M; Garritson, B K.

    2008-01-01

    Background: Carnitine palmitoyltransferase II (CPT II) deficiency is an important cause of recurrent rhabdomyolysis in children and adults. Current treatment includes dietary fat restriction, with increased carbohydrate intake and exercise restriction to avoid muscle pain and rhabdomyolysis. Methods: CPT II enzyme assay, DNA mutation analysis, quantitative analysis of acylcarnitines in blood and cultured fibroblasts, urinary organic acids, the standardized 36-item Short-Form Health Status survey (SF-36) version 2, and bioelectric impedance for body fat composition. Diet treatment with triheptanoin at 30% to 35% of total daily caloric intake was used for all patients. Results: Seven patients with CPT II deficiency were studied from 7 to 61 months on the triheptanoin (anaplerotic) diet. Five had previous episodes of rhabdomyolysis requiring hospitalizations and muscle pain on exertion prior to the diet (two younger patients had not had rhabdomyolysis). While on the diet, only two patients experienced mild muscle pain with exercise. During short periods of noncompliance, two patients experienced rhabdomyolysis with exercise. None experienced rhabdomyolysis or hospitalizations while on the diet. All patients returned to normal physical activities including strenuous sports. Exercise restriction was eliminated. Previously abnormal SF-36 physical composite scores returned to normal levels that persisted for the duration of the therapy in all five symptomatic patients. Conclusions: The triheptanoin diet seems to be an effective therapy for adult-onset carnitine palmitoyltransferase II deficiency. GLOSSARY ALT = alanine aminotransferase; AST = aspartate aminotransferase; ATP = adenosine triphosphate; BHP = β-hydroxypentanoate; BKP = β-ketopentanoate; BKP-CoA = β-ketopentanoyl–coenzyme A; BUN = blood urea nitrogen; CAC = citric acid cycle; CoA = coenzyme A; CPK = creatine phosphokinase; CPT II = carnitine palmitoyltransferase II; LDL = low-density lipoprotein; MCT

  1. Synthesis, spectroscopic characterization, DNA interaction and biological activities of Mn(II), Co(II), Ni(II) and Cu(II) complexes with [(1H-1,2,4-triazole-3-ylimino)methyl]naphthalene-2-ol

    NASA Astrophysics Data System (ADS)

    Gaber, Mohamed; El-Wakiel, Nadia A.; El-Ghamry, Hoda; Fathalla, Shaimaa K.

    2014-11-01

    Manganese(II), cobalt(II), nickel(II) and copper(II) complexes of [(1H-1,2,4-triazole-3-ylimino)methyl]naphthalene-2-ol have been synthesized. The structure of complexes have been characterized by elemental analysis, molar conductance, magnetic moment measurements and spectral (IR, 1H NMR, EI-mass, UV-Vis and ESR), and thermal studies. The results showed that the chloro and nitrato Cu(II) complexes have octahedral geometry while Ni(II), Co(II) and Mn(II) complexes in addition to acetato Cu(II) complex have tetrahedral geometry. The possible structures of the metal complexes have been computed using the molecular mechanic calculations using the hyper chem. 8.03 molecular modeling program to confirm the proposed structures. The kinetic and thermodynamic parameters of the thermal decomposition steps were calculated from the TG curves. The binding modes of the complexes with DNA have been investigated by UV-Vis absorption titration. The results showed that the mode of binding of the complexes to DNA is intercalative or non-intercalative binding modes. Schiff base and its metal complexes have been screened for their in vitro antimicrobial activities against Gram positive bacteria (Staphylococcus aureus), Gram negative bacteria (Escherichia coli and Pesudomonas aeruginosa), fungi (Asperigllus flavus and Mucer) and yeast (Candida albicans and Malassezia furfur).

  2. Method for transferring data from an unsecured computer to a secured computer

    DOEpatents

    Nilsen, Curt A.

    1997-01-01

    A method is described for transferring data from an unsecured computer to a secured computer. The method includes transmitting the data and then receiving the data. Next, the data is retransmitted and rereceived. Then, it is determined if errors were introduced when the data was transmitted by the unsecured computer or received by the secured computer. Similarly, it is determined if errors were introduced when the data was retransmitted by the unsecured computer or rereceived by the secured computer. A warning signal is emitted from a warning device coupled to the secured computer if (i) an error was introduced when the data was transmitted or received, and (ii) an error was introduced when the data was retransmitted or rereceived.

  3. Nemesis I: Parallel Enhancements to ExodusII

    Energy Science and Technology Software Center (ESTSC)

    2006-03-28

    NEMESIS I is an enhancement to the EXODUS II finite element database model used to store and retrieve data for unstructured parallel finite element analyses. NEMESIS I adds data structures which facilitate the partitioning of a scalar (standard serial) EXODUS II file onto parallel disk systems found on many parallel computers. Since the NEMESIS I application programming interface (APl)can be used to append information to an existing EXODUS II files can be used on filesmore » which contain NEMESIS I information. The NEMESIS I information is written and read via C or C++ callable functions which compromise the NEMESIS I API.« less

  4. Helping Teachers Become Computer Literate: A BASIC Approach. [Third Edition] Inservice Series No. 7.

    ERIC Educational Resources Information Center

    Wilson, Mary Alice

    Designed as a teaching script to introduce adults to computer operation and programming, this manual can also be used for self-instruction on Apple II or Apple IIe computers. BASIC programming language is used in the following lessons: (1) "Running the Machine, Print Command"; (2) "Giving the Computer Information"; (3) "When the Computer Gets…

  5. Mod II engine performance

    NASA Technical Reports Server (NTRS)

    Richey, Albert E.; Huang, Shyan-Cherng

    1987-01-01

    The testing of a prototype of an automotive Stirling engine, the Mod II, is discussed. The Mod II is a one-piece cast block with a V-4 single-crankshaft configuration and an annular regenerator/cooler design. The initial testing of Mod II concentrated on the basic engine, with auxiliaries driven by power sources external to the engine. The performance of the engine was tested at 720 C set temperature and 820 C tube temperature. At 720 C, it is observed that the power deficiency is speed dependent and linear, with a weak pressure dependency, and at 820 C, the power deficiency is speed and pressure dependent. The effects of buoyancy and nozzle spray pattern on the heater temperature spread are investigated. The characterization of the oil pump and the operating cycle and temperature spread tests are proposed for further evaluation of the engine.

  6. About APPLE II Operation

    SciTech Connect

    Schmidt, T.; Zimoch, D.

    2007-01-19

    The operation of an APPLE II based undulator beamline with all its polarization states (linear horizontal and vertical, circular and elliptical, and continous variation of the linear vector) requires an effective description allowing an automated calculation of gap and shift parameter as function of energy and operation mode. The extension of the linear polarization range from 0 to 180 deg. requires 4 shiftable magnet arrrays, permitting use of the APU (adjustable phase undulator) concept. Studies for a pure fixed gap APPLE II for the SLS revealed surprising symmetries between circular and linear polarization modes allowing for simplified operation. A semi-analytical model covering all types of APPLE II and its implementation will be presented.

  7. PEP-II Status

    SciTech Connect

    Sullivan, M.; Bertsche, K.; Browne, M.; Cai, Y.; Cheng, W.; Colocho, W.; Decker, F.-J.; Donald, M.; Ecklund, S.; Erickson, R.; Fisher, A.S.; Fox, J.; Heifets, S.; Himel, T.; Iverson, R.; Kulikov, A.; Novokhatski, A.; Pacak, V.; Pivi, M.; Rivetta, C.; Ross, M.; /SLAC /Saclay /Frascati

    2008-07-25

    PEP-II and BaBar have just finished run 7, the last run of the SLAC B-factory. PEP-II was one of the few high-current e+e- colliding accelerators and holds the present world record for stored electrons and stored positrons. It has stored 2.07 A of electrons, nearly 3 times the design current of 0.75 A and it has stored 3.21 A of positrons, 1.5 times more than the design current of 2.14 A. High-current beams require careful design of several systems. The feedback systems that control instabilities, the RF system stability loops, and especially the vacuum systems have to handle the higher power demands. We present here some of the accomplishments of the PEP-II accelerator and some of the problems we encountered while running high-current beams.

  8. About APPLE II Operation

    NASA Astrophysics Data System (ADS)

    Schmidt, T.; Zimoch, D.

    2007-01-01

    The operation of an APPLE II based undulator beamline with all its polarization states (linear horizontal and vertical, circular and elliptical, and continous variation of the linear vector) requires an effective description allowing an automated calculation of gap and shift parameter as function of energy and operation mode. The extension of the linear polarization range from 0 to 180° requires 4 shiftable magnet arrrays, permitting use of the APU (adjustable phase undulator) concept. Studies for a pure fixed gap APPLE II for the SLS revealed surprising symmetries between circular and linear polarization modes allowing for simplified operation. A semi-analytical model covering all types of APPLE II and its implementation will be presented.

  9. Implementing the UCSD PASCAL system on the MODCOMP computer. [deep space network

    NASA Technical Reports Server (NTRS)

    Wolfe, T.

    1980-01-01

    The implementation of an interactive software development system (UCSD PASCAL) on the MODCOMP computer is discussed. The development of an interpreter for the MODCOMP II and the MODCOMP IV computers, written in MODCOMP II assembly language, is described. The complete Pascal programming system was run successfully on a MODCOMP II and MODCOMP IV under both the MAX II/III and MAX IV operating systems. The source code for an 8080 microcomputer version of the interpreter was used as the design for the MODCOMP interpreter. A mapping of the functions within the 8080 interpreter into MODCOMP II assembly language was the method used to code the interpreter.

  10. Computational Cosmology

    NASA Astrophysics Data System (ADS)

    Abel, Tom

    2013-01-01

    Gravitational instability of small density fluctuations, possibly created during an early inflationary period, is the key process leading to the formation of all structure in the Universe. New numerical algorithms have recently enabled much progress in understanding the relevant physical processes dominating the first billion years of structure formation. Computational cosmologists are attempting to simulate on their supercomputers how galaxies come about. In recent years first attempts trying to follow the formation and eventual death of every single star in these model galaxies has become to be within reach. The models now include gravity for both dark matter and baryonic matter, hydrodynamics, follow the radiation from massive stars and its impact in shaping the surrounding material, gas chemistry and all the key radiative atomic and molecular physics determining the thermal state of the model gas. In a small number of cases even the rold of magnetic fields on galactic scales is being studied. At the same time we are learning more about the limitations of certain numerical techniques and developing new schemes to more accurately follow the interplay of these many different physical processes. This talk is in two parts. First we consider a birds eye view of the relevant physical processes relevant for structure formation and potential approaches in solving the relevant equations efficiently and accurately on modern supercomputers. Secondly, we focus in on one of those processes. Namely the intricate and fascinating dynamics of the likely collsionless fluid dynamics of dark matter. A novel way of following the intricate evolution of such collisionless fluids in phase space is allowing us to construct new numerical methods to help understand the nature of dark matter halos as well as problems in astrophysical and terrestial plasmas.

  11. Computer Technology and Education.

    ERIC Educational Resources Information Center

    Senter, Joy

    1981-01-01

    Examines educational tasks in general computing, including computer-assisted instruction, computer-managed instruction, word processing, secretarial and business applications, time sharing, and networking to larger computers. (CT)

  12. SAGE II Ozone Analysis

    NASA Technical Reports Server (NTRS)

    Cunnold, Derek; Wang, Ray

    2002-01-01

    Publications from 1999-2002 describing research funded by the SAGE II contract to Dr. Cunnold and Dr. Wang are listed below. Our most recent accomplishments include a detailed analysis of the quality of SAGE II, v6.1, ozone measurements below 20 km altitude (Wang et al., 2002 and Kar et al., 2002) and an analysis of the consistency between SAGE upper stratospheric ozone trends and model predictions with emphasis on hemispheric asymmetry (Li et al., 2001). Abstracts of the 11 papers are attached.

  13. Experiment Tgv II

    NASA Astrophysics Data System (ADS)

    Čermák, P.; Štekl, I.; Beneš, P.; Brudanin, V. B.; Rukhadze, N. I.; Egorov, V. G.; Kovalenko, V. E.; Kovalík, A.; Salamatin, A. V.; Timkin, V. V.; Vylov, Ts.; Briancon, Ch.; Šimkovic, F.

    2004-07-01

    The project aims at the measurement of very rare processes of double-beta decay of 106Cd and 48Ca. The experimental facility TGV II (Telescope Germanium Vertical) makes use of 32 HPGe planar detectors mounted in one common cryostat. The detectors are interleaved with thin foils containing ββ sources. Besides passive shielding against background radiation made of pure copper, lead and boron dopped polyethylene additional techniques for background suppression based on digital pulse shape analysis are used. The experimental setup is located in Modane underground laboratory (France). A review of the TGV II facility, its performance parameters and capabilities are presented.

  14. Palladium (II) Hydrazopyrazolone Complexes

    NASA Astrophysics Data System (ADS)

    El-Maraghy, Salah B.; Salib, K. A.; Stefan, Shaker L.

    1989-12-01

    Palladium (II) complexes with 1-pheny1-3-methy1-4-(arylhydrazo)-5- pyrazolone dyes were studied spectrophotometrically. Pd (II) forms 1:1 and 1:2 complexes with the ligands by the replacement of their phenolic and hydrazo protons. The ligands behave as tridentate in the 1:1 complex and as bidentate in the 1:2 complex. The sability constants of these complexes are dependent on the type of substituents in the benzene ring of the arylazo moiety.

  15. Computer security in DOE distributed computing systems

    SciTech Connect

    Hunteman, W.J.

    1990-01-01

    The modernization of DOE facilities amid limited funding is creating pressure on DOE facilities to find innovative approaches to their daily activities. Distributed computing systems are becoming cost-effective solutions to improved productivity. This paper defines and describes typical distributed computing systems in the DOE. The special computer security problems present in distributed computing systems are identified and compared with traditional computer systems. The existing DOE computer security policy supports only basic networks and traditional computer systems and does not address distributed computing systems. A review of the existing policy requirements is followed by an analysis of the policy as it applies to distributed computing systems. Suggested changes in the DOE computer security policy are identified and discussed. The long lead time in updating DOE policy will require guidelines for applying the existing policy to distributed systems. Some possible interim approaches are identified and discussed. 2 refs.

  16. Making the Computer Neuter.

    ERIC Educational Resources Information Center

    Sanders, Jo Shuchat

    1985-01-01

    Summarizes findings of Computer Equity Training Project studies concerning female presence in computer magazines; home computer use variability by sex; student software evaluation; and influence on computer use of teacher gender, gender of other computer users, and work environment. Successful classroom computer equity approaches based on these…

  17. How to Program the Principal's Office for the Computer Age.

    ERIC Educational Resources Information Center

    Frankel, Steven

    1983-01-01

    Explains why principals' offices need computers and discusses the characteristics of inexpensive personal business computers, including their operating systems, disk drives, memory, and compactness. Reviews software available for word processing, accounting, database management, and communications, and compares the Kaypro II, Morrow, and Osborne I…

  18. Simple hobby computer-based off-gas analysis system

    SciTech Connect

    Forrest, E.H.; Jansen, N.B.; Flickinger, M.C.; Tsao, G.T.

    1981-02-01

    An Apple II computer has been adapted to monitor fermentation offgas in laboratory and pilot scale fermentors. It can calculate oxygen uptake rates, carbon dioxide evolution rates, respiratory quotient as well as initiating recalibration procedures. In this report the computer-based off-gas analysis system is described.

  19. Periodontics II: Course Proposal.

    ERIC Educational Resources Information Center

    Dordick, Bruce

    A proposal is presented for Periodontics II, a course offered at the Community College of Philadelphia to give the dental hygiene/assisting student an understanding of the disease states of the periodontium and their treatment. A standardized course proposal cover form is given, followed by a statement of purpose for the course, a list of major…

  20. Instant Insanity II

    ERIC Educational Resources Information Center

    Richmond, Tom; Young, Aaron

    2013-01-01

    "Instant Insanity II" is a sliding mechanical puzzle whose solution requires the special alignment of 16 colored tiles. We count the number of solutions of the puzzle's classic challenge and show that the more difficult ultimate challenge has, up to row permutation, exactly two solutions, and further show that no…

  1. Listen & Learn II.

    ERIC Educational Resources Information Center

    Community Building Resources, Spruce Grove (Alberta).

    Six community builders in Edmonton, Alberta, planned, developed, and implemented Listen and Learn II, a reflective research project in asset-based community building, over a 6-month period in 1998. They met regularly over 2 months to plan the research and design a method that was open to participation at any stage, encouraged exchange of…

  2. Dissecting Diversity Part II

    ERIC Educational Resources Information Center

    Matthews, Frank

    2005-01-01

    This article presents "Dissecting Diversity, Part II," the conclusion of a wide-ranging two-part roundtable discussion on diversity in higher education. The participants were as follows: Lezli Baskerville, J.D., President and CEO of the National Association for Equal Opportunity (NAFEO); Dr. Gerald E. Gipp, Executive Director of the American…

  3. Synthesis, characterization and biological activity of complexes of 2-hydroxy-3,5-dimethylacetophenoneoxime (HDMAOX) with copper(II), cobalt(II), nickel(II) and palladium(II)

    NASA Astrophysics Data System (ADS)

    Singh, Bibhesh K.; Jetley, Umesh K.; Sharma, Rakesh K.; Garg, Bhagwan S.

    2007-09-01

    A new series of complexes of 2-hydroxy-3,5-dimethyl acetophenone oxime (HDMAOX) with Cu(II), Co(II), Ni(II) and Pd(II) have been prepared and characterized by different physical techniques. Infrared spectra of the complexes indicate deprotonation and coordination of the phenolic OH. It also confirms that nitrogen atom of the oximino group contributes to the complexation. Electronic spectra and magnetic susceptibility measurements reveal square planar geometry for Cu(II), Ni(II) and Pd(II) complexes and tetrahedral geometry for Co(II) complex. The elemental analyses and mass spectral data have justified the ML 2 composition of complexes. Kinetic and thermodynamic parameters were computed from the thermal decomposition data using Coats and Redfern method. The geometry of the metal complexes has been optimized with the help of molecular modeling. The free ligand (HDMAOX) and its metal complexes have been tested in vitro against Alternarie alternate, Aspergillus flavus, Aspergillus nidulans and Aspergillus niger fungi and Streptococcus, Staph, Staphylococcus and Escherchia coli bacteria in order to assess their antimicrobial potential. The results indicate that the ligand and its metal complexes possess antimicrobial properties.

  4. Large-Scale Fluctuations in the He II Lyα Forest and He II Reionization

    NASA Astrophysics Data System (ADS)

    Furlanetto, Steven R.; Dixon, Keri L.

    2010-05-01

    We examine large-scale fluctuations in the He II Lyα forest transmission during and after He II reionization. We use a simple Monte Carlo model to distribute quasars throughout a large volume and compute the resulting radiation field along one-dimensional skewers. In agreement with previous studies, we find that the rarity of these sources induces order unity fluctuations in the mean optical depth after reionization, even when averaged over large segments (~10-100Mpc across). We compare our models to existing data along five He II Lyα forest lines of sight spanning z ~ 2-3.2. The large cosmic variance contained in our model plausibly explains many of the observed fluctuations at z <~ 2.5. But our models cannot accommodate the large fluctuations toward high optical depths on ~30Mpc scales observed at z ~ 2.7-2.9, and the measured optical depths (τeff >~ 4) at z>2.9 are difficult to explain with a smoothly evolving mean radiation field. In order to better understand these data, we construct a toy model of He II reionization, in which we assume that regions with the smallest radiation fields in a post-reionization universe (or farthest from strong ionizing sources) are completely dark during reionization. The observed fluctuations fit much more comfortably into this model, and we therefore argue that, according to present data, He II reionization does not complete until z <~ 2.9.

  5. Transforming growth factor receptor type II (ec-TβR II) behaves as a halophile.

    PubMed

    Saini, Komal; Khan, M Ashhar I; Chakrapani, Sumit; Deep, Shashank

    2015-01-01

    The members of transforming growth factor β family (TGF-β) are multifunctional proteins but their main role is to control cell proliferation and differentiation. Polypeptides of TGF-β family function by binding to two related, functionally distinct transmembrane receptor kinases, first to the type II (TβR II) followed by type I receptor (TβR I). The paper describes, in details, the stability of wt-ec-TβR II under different conditions. The stability of wt-ec-TβR II was observed at different pH and salt concentration using fluorescence spectroscopy. Stability of ec-TβR II decreases with decrease in pH. Interestingly, the addition of salt increases the stability of the TβRII at pH 5.0 as observed for halophiles. Computational analysis using DELPHI suggests that this is probably due to the decrease in repulsion between negatively charged residues at surface on the addition of salt. This is further confirmed by the change in the stability of receptor on mutation of some of the residues (D32A) at surface. PMID:25316422

  6. Role of Bound Zn(II) in the CadC Cd(II)/Pb(II)/Zn(II)-Responsive Repressor

    SciTech Connect

    Kandegedara, A.; Thiyagarajan, S; Kondapalli, K; Stemmler, T; Rosen, B

    2009-01-01

    The Staphylococcus aureus plasmid pI258 cadCA operon encodes a P-type ATPase, CadA, that confers resistance to Cd(II)/Pb(II)/Zn(II). Expression is regulated by CadC, a homodimeric repressor that dissociates from the cad operator/promoter upon binding of Cd(II), Pb(II), or Zn(II). CadC is a member of the ArsR/SmtB family of metalloregulatory proteins. The crystal structure of CadC shows two types of metal binding sites, termed Site 1 and Site 2, and the homodimer has two of each. Site 1 is the physiological inducer binding site. The two Site 2 metal binding sites are formed at the dimerization interface. Site 2 is not regulatory in CadC but is regulatory in the homologue SmtB. Here the role of each site was investigated by mutagenesis. Both sites bind either Cd(II) or Zn(II). However, Site 1 has higher affinity for Cd(II) over Zn(II), and Site 2 prefers Zn(II) over Cd(II). Site 2 is not required for either derepression or dimerization. The crystal structure of the wild type with bound Zn(II) and of a mutant lacking Site 2 was compared with the SmtB structure with and without bound Zn(II). We propose that an arginine residue allows for Zn(II) regulation in SmtB and, conversely, a glycine results in a lack of regulation by Zn(II) in CadC. We propose that a glycine residue was ancestral whether the repressor binds Zn(II) at a Site 2 like CadC or has no Site 2 like the paralogous ArsR and implies that acquisition of regulatory ability in SmtB was a more recent evolutionary event.

  7. Interpretive computer simulator for the NASA Standard Spacecraft Computer-2 (NSSC-2)

    NASA Technical Reports Server (NTRS)

    Smith, R. S.; Noland, M. S.

    1979-01-01

    An Interpretive Computer Simulator (ICS) for the NASA Standard Spacecraft Computer-II (NSSC-II) was developed as a code verification and testing tool for the Annular Suspension and Pointing System (ASPS) project. The simulator is written in the higher level language PASCAL and implented on the CDC CYBER series computer system. It is supported by a metal assembler, a linkage loader for the NSSC-II, and a utility library to meet the application requirements. The architectural design of the NSSC-II is that of an IBM System/360 (S/360) and supports all but four instructions of the S/360 standard instruction set. The structural design of the ICS is described with emphasis on the design differences between it and the NSSC-II hardware. The program flow is diagrammed, with the function of each procedure being defined; the instruction implementation is discussed in broad terms; and the instruction timings used in the ICS are listed. An example of the steps required to process an assembly level language program on the ICS is included. The example illustrates the control cards necessary to assemble, load, and execute assembly language code; the sample program to to be executed; the executable load module produced by the loader; and the resulting output produced by the ICS.

  8. Space station automation II

    SciTech Connect

    Chiou, W.C.

    1986-01-01

    This book contains the proceedings of a conference on space station automation. Topics include the following: distributed artificial intelligence for space station energy management systems and computer architecture for tolerobots in earth orbit.

  9. Appendix II. Molecular Analysis

    Technology Transfer Automated Retrieval System (TEKTRAN)

    The study of crop evolution, origins, and conservation entails the assessment of genetic variability with and between populations and species at different genetic, evolutionary, and taxonomic hierarchical levels. Molecular biology has greatly increased the amount of data and computational intensity...

  10. New Editions for the Apple II of the Chelsea Science Simulations.

    ERIC Educational Resources Information Center

    Pipeline, 1983

    1983-01-01

    Ten computer simulations for the Apple II are described. Subject areas of programs include: population dynamics, plant competition, enzyme kinetics, evolution and natural selection, genetic mapping, ammonia synthesis, reaction kinetics, wave interference/diffraction, satellite orbits, and particle scattering. (JN)

  11. State Needs Assessments, Title II EESA: A Summary Report.

    ERIC Educational Resources Information Center

    Dickens, Royce; And Others

    The Education for Economic Security Act requires state education agencies to submit comprehensive needs assessments in order to receive the funding provided by Title II of the Act for improvements in mathematics, science, computer learning, and foreign language instruction. Areas of need covered in this summary include: the qualifications of…

  12. Interfacing the Videocassette Tape with the Apple II Microcomputer.

    ERIC Educational Resources Information Center

    Day, Harlan R.

    An economics learning package which utilized a videocassette recorder (VCR) and an Apple II computer was successfully developed and field tested. The videocassette tape material used in the project was a lesson--"To Buy or Not To Buy"--from "Trade-Offs," a series of economics films for 9- to 13-year-olds. All programming was done using the…

  13. CORA-II model of PWR corrosion-product transport

    SciTech Connect

    Kang, S.; Sejvar, J.

    1985-09-01

    The revised CORA-II computer code, which predicts corrosion-product transport and radiation field buildup in PWRs, incorporates recent advances in scientific understanding of these processes. Designers and engineers can use the code to assess the relative effects of plant design, operation, and coolant chemistry changes on radiation-field buildup.

  14. MEDLARS II: A Third Generation Bibliographic Production System

    ERIC Educational Resources Information Center

    Katter, Robert V.; Pearson, Karl M.

    1975-01-01

    Gives an overview of MEDLARS II as an example of a major bibliographic processing system that supports on-line access to a number of very large files, has efficient throughput, and is operated on a single large-scale computer. (Author/PF)

  15. TARN II project

    SciTech Connect

    Katayama, T.

    1985-04-01

    On the basis of the achievement of the accelerator studies at present TARN, it is decided to construct the new ring TARN II which will be operated as an accumulator, accelerator, cooler and stretcher. It has the maximum magnetic rigidity of 7 Txm corresponding to the proton energy 1.3 GeV and the ring diameter is around 23 m. Light and heavy ions from the SF cyclotron will be injected and accelerated to the working energy where the ring will be operated as a desired mode, for example a cooler ring mode. At the cooler ring operation, the strong cooling devices such as stochastic and electron beam coolings will work together with the internal gas jet target for the precise nuclear experiments. TARN II is currently under the contruction with the schedule of completion in 1986. In this paper general features of the project are presented.

  16. Results from SAGE II

    SciTech Connect

    Nico, J.S.

    1994-10-01

    The Russian-American Gallium solar neutrino Experiment (SAGE) began the second phase of operation (SAGE II) in September of 1992. Monthly measurements of the integral flux of solar neutrinos have been made with 55 tonnes of gallium. The K-peak results of the first nine runs of SAGE II give a capture rate of 66{sub -13}{sup +18} (stat) {sub -7}{sup +5} (sys) SNU. Combined with the SAGE I result of 73{sub -16}{sup +18} (stat) {sub -7}{sup 5} (sys) SNU, the capture rate is 69{sub -11}{sup +11} (stat) {sub -7}{sup +5} (sys) SNU. This represents only 52%--56% of the capture rate predicted by different Standard Solar Models.

  17. Ribosomal Database Project II

    DOE Data Explorer

    The Ribosomal Database Project (RDP) provides ribosome related data and services to the scientific community, including online data analysis and aligned and annotated Bacterial small-subunit 16S rRNA sequences. As of March 2008, RDP Release 10 is available and currently (August 2009) contains 1,074,075 aligned 16S rRNA sequences. Data that can be downloaded include zipped GenBank and FASTA alignment files, a histogram (in Excel) of the number of RDP sequences spanning each base position, data in the Functional Gene Pipeline Repository, and various user submitted data. The RDP-II website also provides numerous analysis tools.[From the RDP-II home page at http://rdp.cme.msu.edu/index.jsp

  18. RADTRAN II user guide

    SciTech Connect

    Madsen, M M; Wilmot, E L; Taylor, J M

    1983-02-01

    RADTRAN II is a flexible analytical tool for calculating both the incident-free and accident impacts of transporting radioactive materials. The consequences from incident-free shipments are apportioned among eight population subgroups and can be calculated for several transport modes. The radiological accident risk (probability times consequence summed over all postulated accidents) is calculated in terms of early fatalities, early morbidities, latent cancer fatalities, genetic effects, and economic impacts. Groundshine, inhalation, direct exposure, resuspension, and cloudshine dose pathways are modeled to calculate the radiological health risks from accidents. Economic impacts are evaluated based on costs for emergency response, cleanup, evacuation, income loss, and land use. RADTRAN II can be applied to specific scenario evaluations (individual transport modes or specified combinations), to compare alternative modes or to evaluate generic radioactive material shipments. Unit-risk factors can easily be evaluated to aid in performing generic analyses when several options must be compared with the amount of travel as the only variable.

  19. Introducing CAML II

    SciTech Connect

    Pelaia II, Tom; Boyes, Matthew

    2009-01-01

    Channel Access Markup Language (CAML) is a XML based markup language and implementation for displaying EPICS channel access controls within a web browser. The CAML II project expanded upon the work of CAML I adding more features and greater integration with other web technologies. The most dramatic new feature introduced in CAML II is the introduction of a namespace so CAML controls can be embedded within XHTML documents. A repetition template with macro substitution allows for rapid coding of arbitrary XHTML repetitions. Enhancements have been made to several controls including more powerful plotting options. Advanced formatting options were introduced for text controls. Virtual process variables allow for custom calculations. An EDL to CAML translator eases the transition from EDM screens to CAML pages.

  20. EBR-II and TREAT Digitization Project

    SciTech Connect

    Griffith, George W.; Rabiti, Cristian

    2015-09-01

    Digitizing the technical drawings for EBR-II and TREAT provides multiple benefits. Moving the scanned or hard copy drawings to modern 3-D CAD (Computer Aided Drawing) format saves data that could be lost over time. The 3-D drawings produce models that can interface with other drawings to make complex assemblies. The 3-D CAD format can also include detailed material properties and parametric coding that can tie critical dimensions together allowing easier modification. Creating the new files from the old drawings has found multiple inconsistencies that are being flagged or corrected improving understanding of the reactor(s).

  1. Theoretical basal Ca II and Mg II fluxes for late-type stars: results from acoustic wave spectra with time-dependent ionization and multilevel radiation treatments

    NASA Astrophysics Data System (ADS)

    Fawzy, Diaa E.

    2015-08-01

    Computations of chromospheric models and the resulting spectral line emission fluxes are presented for late-type stars exhibiting very low level of chromospheric activity, referred to as a basal flux stars or low activity stars. The computations are self-consistent, and consider the entire acoustic wave energy spectra generated in the stellar convection zones. We consider multilevel atomic models, take into account departures from local thermodynamic equilibrium and also consider the time-dependent ionization processes of hydrogen. We employ the new finding of the mixing-length parameter α = 1.8. The Ca II H+K and Mg II h+k line fluxes are computed assuming pseudo-partial redistribution. The results show the importance of time-dependent ionization in modelling the middle and high chromospheres. Models without considering time-dependent ionization overestimate the emitted Ca II fluxes by factors between 1.1 and 5.6 for F8V and M0V stars, respectively, while factors between 1.8 for G0V and 17.4 for M0V stars have been obtained for the Mg II fluxes. The theoretically computed basal fluxes in Ca II and Mg II, respectively, follow simple linear formulae depending on the effective temperature log Teff. The obtained results for Ca II fluxes show reasonable agreement with observations.

  2. CAA: Computer Assisted Athletics.

    ERIC Educational Resources Information Center

    Hall, John H.

    Computers have been used in a variety of applications for athletics since the late 1950's. These have ranged from computer-controlled electric scoreboards to computer-designed pole vaulting poles. Described in this paper are a computer-based athletic injury reporting system and a computer-assisted football scouting system. The injury reporting…

  3. The Old Computers' Home.

    ERIC Educational Resources Information Center

    Angier, Natalie

    1983-01-01

    The Computer Museum in Marlborough, Massachusetts houses old and not-so-old calculators, famous old computers and parts of computers, photographs and assorted memorabilia, computer-generated murals, and even a computer made of Tinkertoys that plays tick-tack-toe. The development of the museum and selected exhibits is described. (Author/JN)

  4. The assumptions of computing

    SciTech Connect

    Huggins, J.K.

    1994-12-31

    The use of computers, like any technological activity, is not content-neutral. Users of computers constantly interact with assumptions regarding worthwhile activity which are embedded in any computing system. Directly questioning these assumptions in the context of computing allows us to develop an understanding of responsible computing.

  5. Democratizing Computer Science

    ERIC Educational Resources Information Center

    Margolis, Jane; Goode, Joanna; Ryoo, Jean J.

    2015-01-01

    Computer science programs are too often identified with a narrow stratum of the student population, often white or Asian boys who have access to computers at home. But because computers play such a huge role in our world today, all students can benefit from the study of computer science and the opportunity to build skills related to computing. The…

  6. Overview of Computer Hardware.

    ERIC Educational Resources Information Center

    Tidball, Charles S.

    1980-01-01

    Reviews development in electronics technology of digital computers, considering the binary number representation, miniaturization of electronic components, cost and space requirements of computers, ways in which computers are used, and types of computers appropriate for teaching computer literacy and demonstrating physiological simulation. (CS)

  7. Tying into Computers.

    ERIC Educational Resources Information Center

    Canipe, Stephen L.

    Topics in this paper include: sources of computer programs, public domain software, copyright violations, purposes of computers in classrooms (drill/practice and interactive learning), computer assisted instruction, flow charts, and computer clubs (such as App-le-kations in Charlotte, North Carolina). A complete listing of two computer programs…

  8. Computer Inequities in Opportunities for Computer Literacy.

    ERIC Educational Resources Information Center

    Anderson, Ronald E.; And Others

    The Science Assessment and Research Project conducted an assessment of the opportunities for computer learning in the nation's schools. As part of this study, 15,847 junior and senior high school students (13 and 17 years old) responded to a questionnaire regarding computers and computer usage. This is a summary of the findings: Opportunities for…

  9. computePk: Power spectrum computation

    NASA Astrophysics Data System (ADS)

    L'Huillier, Benjamin

    2014-03-01

    ComputePk computes the power spectrum in cosmological simulations. It is MPI parallel and has been tested up to a 4096^3 mesh. It uses the FFTW library. It can read Gadget-3 and GOTPM outputs, and computes the dark matter component. The user may choose between NGP, CIC, and TSC for the mass assignment scheme.

  10. Computational thinking and thinking about computing

    PubMed Central

    Wing, Jeannette M.

    2008-01-01

    Computational thinking will influence everyone in every field of endeavour. This vision poses a new educational challenge for our society, especially for our children. In thinking about computing, we need to be attuned to the three drivers of our field: science, technology and society. Accelerating technological advances and monumental societal demands force us to revisit the most basic scientific questions of computing. PMID:18672462

  11. RISTA II trials

    NASA Astrophysics Data System (ADS)

    Martin, John R.

    1998-11-01

    Northrop Grumman Corporation has developed an advanced 2nd generation IR sensor system under the guidance of the US Army's Night Vision and Electronic Sensors Directorate (NVESD) as part of an Advanced Concept Technology Demonstration (ACTD) called Counter Mobile Rocket Launcher (CMRL). Designed to support rapid counter fire against mobile targets from an unmanned aerial vehicle (UAV), the sensor system, called reconnaissance IR surveillance target acquisition (RISTA II), consists of a 2nd generation FLIR/line scanner, a digital data link, a ground processing facility, and an aided target recognizer (AiTF). The concept of operation together with component details was reported at the passive sensors IRIS in March, 1996. The performance testing of the RISTA II System was reported at the National IRIS in November, 1997. The RISTA II sensor has subsequently undergone performance testing on a Royal Netherlands Air Force F-16 for a manned reconnaissance application in August and October, 1997, at Volkel Airbase, Netherlands. That testing showed performance compatible with the medium altitude IR sensor performance. The results of that testing, together with flight test imagery, will be presented.

  12. What is LAMPF II

    SciTech Connect

    Thiessen, H.A.

    1982-08-01

    The present conception of LAMPF II is a high-intensity 16-GeV synchrotron injected by the LAMPF 800-MeV H/sup -/ beam. The proton beam will be used to make secondary beams of neutrinos, muons, pions, kaons, antiprotons, and hyperons more intense than those of any existing or proposed accelerator. For example, by taking maximum advantage of a thick target, modern beam optics, and the LAMPF II proton beam, it will be possible to make a negative muon beam with nearly 100% duty factor and nearly 100 times the flux of the existing Stopped Muon Channel (SMC). Because the unique features of the proposed machine are most applicable to beams of the same momentum as LAMPF (that is, < 2 GeV/c), it may be possible to use most of the experimental areas and some of the auxiliary equipment, including spectrometers, with the new accelerator. The complete facility will provide improved technology for many areas of physics already available at LAMPF and will allow expansion of medium-energy physics to include kaons, antiprotons, and hyperons. When LAMPF II comes on line in 1990 LAMPF will have been operational for 18 years and a major upgrade such as this proposal will be reasonable and prudent.

  13. [Neonatal mucolipidosis type II].

    PubMed

    Hmami, F; Oulmaati, A; Bouharrou, A

    2016-01-01

    Mucolipidosis type II (ML II, OMIM 252,500) is an autosomal recessive disorder clinically characterized by facial dysmorphia similar to Hurler syndrome and pronounced gingival hypertrophy. The disorder is caused by a defect in targeting acid hydrolases on the surface of lysosomes, which impede their entry and lead to accumulation of undigested substrates in lysosomes. The onset of the symptoms is usually in infancy, beginning in the 6th month of life. Early onset, at birth or even in utero, is a sign of severity and involves the specific dysmorphia as well as skeletal dysplasia related to hyperparathyroidism. We report on a severe neonatal form of this disorder revealed by respiratory distress with severe chest deformity. The dysmorphic syndrome, combining coarse features, pronounced gingival hypertrophy, with diffuse bone demineralization and secondary hyperparathyroidism associating significant elevation of parathyroid hormone and alkaline phosphatase with normal levels of vitamin D and calcium were characteristics of mucolipidosis type II. Recognizing this specific association of anomalies helps eliminate the differential diagnosis and establish appropriate diagnosis and care. PMID:26552632

  14. 20 CFR Appendix II to Subpart C of... - Benefit Formulas Used With Average Indexed Monthly Earnings

    Code of Federal Regulations, 2010 CFR

    2010-04-01

    ... Monthly Earnings II Appendix II to Subpart C of Part 404 Employees' Benefits SOCIAL SECURITY ADMINISTRATION FEDERAL OLD-AGE, SURVIVORS AND DISABILITY INSURANCE (1950- ) Computing Primary Insurance Amounts... primary insurance amount from your average indexed monthly earnings (AIME). To select the...

  15. Procedures for PuO/sub 2/ field measurements with an HLNC-II

    SciTech Connect

    Whan, G.A.

    1987-05-01

    An upgraded version of the high-level neutron coincidence counter (HLNC-II) has been designed with faster electronics, higher counting efficiencies, a more uniform counting response within the sample cavity, and improved ruggedness and portability. These procedures describe the assay of PuO/sub 2/ powder for plutonium mass using the new HLNC-II along with the JOMAR JSR-11 electronics package, a Hewlett-Packard HP-85B computer, and the CC12 computer program.

  16. Operation Everest II

    PubMed Central

    2010-01-01

    Abstract Wagner, Peter D. Operation Everest II. High Alt. Med. Biol. 11:111–119, 2010.—In October 1985, 25 years ago, 8 subjects and 27 investigators met at the United States Army Research Institute for Environmental Medicine (USARIEM) altitude chambers in Natick, Massachusetts, to study human responses to a simulated 40-day ascent of Mt. Everest, termed Operation Everest II (OE II). Led by Charlie Houston, John Sutton, and Allen Cymerman, these investigators conducted a large number of investigations across several organ systems as the subjects were gradually decompressed over 40 days to the Everest summit equivalent. There the subjects reached a \\documentclass{aastex}\\usepackage{amsbsy}\\usepackage{amsfonts}\\usepackage{amssymb}\\usepackage{bm}\\usepackage{mathrsfs}\\usepackage{pifont}\\usepackage{stmaryrd}\\usepackage{textcomp}\\usepackage{portland,xspace}\\usepackage{amsmath,amsxtra}\\pagestyle{empty}\\DeclareMathSizes{10}{9}{7}{6} \\begin{document} \\begin{align*} \\dot{\\rm V}{\\sc O}_2{\\rm max} \\end{align*} \\end{document} of 15.3 mL/kg/min (28% of initial sea-level values) at 100 W and arterial Po2 and Pco2 of ∼28 and ∼10 mm Hg, respectively. Cardiac function resisted hypoxia, but the lungs could not: ventilation–perfusion inequality and O2 diffusion limitation reduced arterial oxygenation considerably. Pulmonary vascular resistance was increased, was not reversible after short-term hyperoxia, but was reduced during exercise. Skeletal muscle atrophy occurred, but muscle structure and function were otherwise remarkably unaffected. Neurological deficits (cognition and memory) persisted after return to sea level, more so in those with high hypoxic ventilatory responsiveness, with motor function essentially spared. Nine percent body weight loss (despite an unrestricted diet) was mainly (67%) from muscle and exceeded the 2% predicted from energy intake–expenditure balance. Some immunological and lipid metabolic changes occurred, of uncertain

  17. Spectroscopic characterization and biological activity of Zn(II), Cd(II), Sn(II) and Pb(II) complexes with Schiff base derived from pyrrole-2-carboxaldehyde and 2-amino phenol

    NASA Astrophysics Data System (ADS)

    Singh, Bibhesh K.; Prakash, Anant; Rajour, Hemant K.; Bhojak, Narendar; Adhikari, Devjani

    2010-08-01

    A new Schiff base 2-aminophenol-pyrrole-2-carboxaldehyde and its Zn(II), Cd(II), Sn(II) and Pb(II) complexes have been synthesized and characterized by various physicochemical studies. Spectral studies (IR and 1H NMR) indicate deprotonation and coordination of phenolic oxygen along with binding of pyrrole nitrogen, azomethine nitrogen and anion with metal ions. The presence of lattice water molecule(s) has also been confirmed by TG/DTA studies. Mass spectrum explains the successive degradation of the molecular species in solution and justifies ML complexes. Kinetic and thermodynamic parameters were computed from the thermal data using Coats and Redfern method, which confirm first order kinetics. The bio-efficacy of the ligand and their complexes has been examined against the growth of bacteria in vitro to evaluate their antimicrobial potential. Molecular structures of the complexes have been optimized by MM2 calculations and suggest a tetrahedral geometry around metal ions.

  18. On Teaching Computer Programming.

    ERIC Educational Resources Information Center

    Er, M. C.

    1984-01-01

    Points out difficulties associated with teaching introductory computer programing courses, discussing the importance of computer programing and explains activities associated with its use. Possible solutions to help teachers resolve problem areas in computer instruction are also offered. (ML)

  19. Computers: Instruments of Change.

    ERIC Educational Resources Information Center

    Barkume, Megan

    1993-01-01

    Discusses the impact of computers in the home, the school, and the workplace. Looks at changes in computer use by occupations and by industry. Provides information on new job titles in computer occupations. (JOW)

  20. The New Administrative Computing.

    ERIC Educational Resources Information Center

    Green, Kenneth C.

    1988-01-01

    The past decade has seen dramatic changes in administrative computing, including more systems, more applications, a new group of computer users, and new opportunities for computer use in campus administration. (Author/MSE)

  1. Computer Viruses: An Overview.

    ERIC Educational Resources Information Center

    Marmion, Dan

    1990-01-01

    Discusses the early history and current proliferation of computer viruses that occur on Macintosh and DOS personal computers, mentions virus detection programs, and offers suggestions for how libraries can protect themselves and their users from damage by computer viruses. (LRW)

  2. Avoiding Computer Viruses.

    ERIC Educational Resources Information Center

    Rowe, Joyce; And Others

    1989-01-01

    The threat of computer sabotage is a real concern to business teachers and others responsible for academic computer facilities. Teachers can minimize the possibility. Eight suggestions for avoiding computer viruses are given. (JOW)

  3. Selecting Appropriate Computing Tools.

    ERIC Educational Resources Information Center

    Tetlow, William L.

    1990-01-01

    Selecting computer tools requires analyzing information requirements and audiences, assessing existing institutional research and computing capacities, creating or improving a planning database, using computer experts, determining software needs, obtaining sufficient resources for independent operations, acquiring quality, and insisting on…

  4. Environmentalists and the Computer.

    ERIC Educational Resources Information Center

    Baron, Robert C.

    1982-01-01

    Review characteristics, applications, and limitations of computers, including word processing, data/record keeping, scientific and industrial, and educational applications. Discusses misuse of computers and role of computers in environmental management. (JN)

  5. ADVANCED COMPUTATIONAL METHODS IN DOSE MODELING: APPLICATION OF COMPUTATIONAL BIOPHYSICAL TRANSPORT, COMPUTATIONAL CHEMISTRY, AND COMPUTATIONAL BIOLOGY

    EPA Science Inventory

    Computational toxicology (CompTox) leverages the significant gains in computing power and computational techniques (e.g., numerical approaches, structure-activity relationships, bioinformatics) realized over the last few years, thereby reducing costs and increasing efficiency i...

  6. Computing technology in the 1980's. [computers

    NASA Technical Reports Server (NTRS)

    Stone, H. S.

    1978-01-01

    Advances in computing technology have been led by consistently improving semiconductor technology. The semiconductor industry has turned out ever faster, smaller, and less expensive devices since transistorized computers were first introduced 20 years ago. For the next decade, there appear to be new advances possible, with the rate of introduction of improved devices at least equal to the historic trends. The implication of these projections is that computers will enter new markets and will truly be pervasive in business, home, and factory as their cost diminishes and their computational power expands to new levels. The computer industry as we know it today will be greatly altered in the next decade, primarily because the raw computer system will give way to computer-based turn-key information and control systems.

  7. Quantitative autoradiography of angiotensin II receptors in the SHR brain

    SciTech Connect

    Gehlert, D.R.; Speth, R.C.; Wamsley, J.K.

    1986-11-01

    Several lines of evidence indicate brain angiotensin II is associated with the elevation of blood pressure seen in the spontaneously hypertensive rat (SHR). These include an increased pressor response to intracerebroventricularly administered angiotensin II and a reduction of blood pressure in response to centrally administered angiotensin II receptor antagonists. Using quantitative receptor autoradiography, we have detected greater angiotensin II receptor binding in a number of discrete brain nuclei of the 6-week-old SHR when compared to age-matched Wistar-Kyoto controls. Tissue sections from various brain regions were labeled with (/sup 125/I)-angiotensin II according to a previously described method. Autoradiograms were generated by apposing the labeled tissue sections to LKB Ultrofilm along with brain paste standards which contained known amounts of (/sup 125/I). Quantitation of the binding, utilizing computer-assisted microdensitometry, indicated greater (/sup 125/I)-angiotensin II binding in several brain areas implicated in cardiovascular control including the subfornical organ, nucleus of the solitary tract, dorsal motor nucleus of the vagus, locus coeruleus, supraoptic nucleus and the organum vasculosum of the lamina terminalis. Scatchard analysis of the binding in the nucleus of the solitary tract indicated an increased receptor number (Bmax) was responsible for the change while binding in two forebrain structures, the subfornical organ and supraoptic nucleus, showed alterations in receptor number and affinity (Kd). Several other brain regions, unrelated to cardiovascular control, exhibited no change in (/sup 125/I)-angiotensin II binding.

  8. The Multi-Attribute Task Battery II (MATB-II) Software for Human Performance and Workload Research: A User's Guide

    NASA Technical Reports Server (NTRS)

    Santiago-Espada, Yamira; Myer, Robert R.; Latorella, Kara A.; Comstock, James R., Jr.

    2011-01-01

    The Multi-Attribute Task Battery (MAT Battery). is a computer-based task designed to evaluate operator performance and workload, has been redeveloped to operate in Windows XP Service Pack 3, Windows Vista and Windows 7 operating systems.MATB-II includes essentially the same tasks as the original MAT Battery, plus new configuration options including a graphical user interface for controlling modes of operation. MATB-II can be executed either in training or testing mode, as defined by the MATB-II configuration file. The configuration file also allows set up of the default timeouts for the tasks, the flow rates of the pumps and tank levels of the Resource Management (RESMAN) task. MATB-II comes with a default event file that an experimenter can modify and adapt

  9. AWIPS II Extended - Data Delivery

    NASA Astrophysics Data System (ADS)

    Henry, R.; Schotz, S.; Calkins, J.; Gockel, B.; Ortiz, C.; Peter, R.

    2012-12-01

    AWIPS II Technology Infusion is a multiphase program. The first phase is the migration of the Weather Forecast Offices (WFOs) and River Forecast Centers (RFCs) AWIPS I capabilities into a Service Oriented Architecture (SOA), referred to as AWIPS II. AWIPS II is currently being deployed to Operational Test and Evaluation (OTE) and other select deployment sites. The subsequent phases of AWIPS Technology Infusion, known as AWIPS II Extended, include several projects that will improve technological capabilities of AWIPS II in order to enhance the NWS enterprise and improve services to partners. This paper summarizes AWIPS II Extended - Data Delivery project and reports on its status. Data Delivery enables AWIPS II users to discover, subscribe and access web-enabled data provider systems including the capability to subset datasets by space, time and parameter.

  10. Computer Lab Configuration.

    ERIC Educational Resources Information Center

    Wodarz, Nan

    2003-01-01

    Describes the layout and elements of an effective school computer lab. Includes configuration, storage spaces, cabling and electrical requirements, lighting, furniture, and computer hardware and peripherals. (PKP)

  11. Computer hardware fault administration

    DOEpatents

    Archer, Charles J.; Megerian, Mark G.; Ratterman, Joseph D.; Smith, Brian E.

    2010-09-14

    Computer hardware fault administration carried out in a parallel computer, where the parallel computer includes a plurality of compute nodes. The compute nodes are coupled for data communications by at least two independent data communications networks, where each data communications network includes data communications links connected to the compute nodes. Typical embodiments carry out hardware fault administration by identifying a location of a defective link in the first data communications network of the parallel computer and routing communications data around the defective link through the second data communications network of the parallel computer.

  12. Computing and combustion

    NASA Technical Reports Server (NTRS)

    Thompson, Daniel

    2004-01-01

    Coming into the Combustion Branch of the Turbomachinery and Propulsion Systems Division, there was not any set project planned out for me to work on. This was understandable, considering I am only at my sophmore year in college. Also, my mentor was a division chief and it was expected that I would be passed down the line. It took about a week for me to be placed with somebody who could use me. My first project was to write a macro for TecPlot. Commonly, a person would have a 3D contour volume modeling something such as a combustion engine. This 3D volume needed to have slices extracted from it and made into 2D scientific plots with all of the appropriate axis and titles. This was very tedious to do by hand. My macro needed to automate the process. There was some education I needed before I could start, however. First, TecPlot ran on Unix and Linux, like a growing majority of scientific applications. I knew a little about Linux, but I would need to know more to use the software at hand. I took two classes at the Learning Center on Unix and am now comfortable with Linux and Unix. I already had taken Computer Science I and II, and had undergone the transformation from Computer Programmer to Procedural Epistemologist. I knew how to design efficient algorithms, I just needed to learn the macro language. After a little less than a week, I had learned the basics of the language. Like most languages, the best way to learn more of it was by using it. It was decided that it was best that I do the macro in layers, starting simple and adding features as I went. The macro started out slicing with respect to only one axis, and did not make 2D plots out of the slices. Instead, it lined them up inside the solid. Next, I allowed for more than one axis and placed each slice in a separate frame. After this, I added code that transformed each individual slice-frame into a scientific plot. I also made frames for composite volumes, which showed all of the slices in the same XYZ space. I

  13. Densities, temperatures, pressures, and abundances derived from O II recombination lines in H II regions and their implications

    SciTech Connect

    Peimbert, Antonio; Peimbert, Manuel E-mail: peimbert@astro.unam.mx

    2013-12-01

    Based on high-quality observations of multiplet V1 of O II and the NLTE atomic computations of O II, we study the density and temperature of a sample of H II regions. We find that the signature for oxygen-rich clumps of high density and low temperature is absent in all objects of our sample: one extragalactic and eight Galactic H II regions. The temperatures derived from (1) recombination lines (RLs) of O II, and (2) RLs of H I together with Balmer continua are lower than those derived from forbidden lines, while the densities derived from RLs of O II are similar or smaller than densities derived from forbidden lines. Electron pressures derived from collisionally excited lines are about two times larger than those derived from RLs. These results imply that the proper abundances are those derived from RLs and suggest that other processes in addition to direct photoionization, such as dissipation of turbulent energy in shocks, magnetic reconnection, and shadowed regions, might be responsible for the large abundance discrepancy factor and t {sup 2} values observed in H II regions.

  14. NSLS II Vacuum System

    SciTech Connect

    Ferreira, M.; Doom, L.; Hseuh, H.; Longo, C.; Settepani, P.; Wilson, K.; Hu, J.

    2009-09-13

    National Synchrotron Light Source II, being constructed at Brookhaven, is a 3-GeV, 500 mA, 3rd generation synchrotron radiation facility with ultra low emittance electron beams. The storage ring vacuum system has a circumference of 792 m and consists of over 250 vacuum chambers with a simulated average operating pressure of less than 1 x 10{sup -9} mbar. A summary of the update design of the vacuum system including girder supports of the chambers, gauges, vacuum pumps, bellows, beam position monitors and simulation of the average pressure will be shown. A brief description of the techniques and procedures for cleaning and mounting the chambers are given.

  15. Delta II Mars Pathfinder

    NASA Technical Reports Server (NTRS)

    1998-01-01

    Final preparations for lift off of the DELTA II Mars Pathfinder Rocket are shown. Activities include loading the liquid oxygen, completing the construction of the Rover, and placing the Rover into the Lander. After the countdown, important visual events include the launch of the Delta Rocket, burnout and separation of the three Solid Rocket Boosters, and the main engine cutoff. The cutoff of the main engine marks the beginning of the second stage engine. After the completion of the second stage, the third stage engine ignites and then cuts off. Once the third stage engine cuts off spacecraft separation occurs.

  16. Run II luminosity progress

    SciTech Connect

    Gollwitzer, K.; /Fermilab

    2007-06-01

    The Fermilab Tevatron Collider Run II program continues at the energy and luminosity frontier of high energy particle physics. To the collider experiments CDF and D0, over 3 fb{sup -1} of integrated luminosity has been delivered to each. Upgrades and improvements in the Antiproton Source of the production and collection of antiprotons have led to increased number of particles stored in the Recycler. Electron cooling and associated improvements have help make a brighter antiproton beam at collisions. Tevatron improvements to handle the increased number of particles and the beam lifetimes have resulted in an increase in luminosity.

  17. Future Work II.

    ERIC Educational Resources Information Center

    Harris, Philip R.

    1985-01-01

    Looks at changes in the manager's role due to technological advancement in the workplace. Discusses wider range of uses for computers (analysis, decision making, communications, planning, tracking trends), importance of supervisor training, cyberphobia (fear of new technology), cyberphrenia (addiction to new technology), and the effect of a work…

  18. Guanxin II (II) for the management of coronary heart disease.

    PubMed

    Qin, Feng; Huang, Xi

    2009-12-01

    This article presents an integrated overview of Guanxin II (II) regarding its quality control, pharmacokinetics, pharmacology, clinical studies, adverse events, dosage and administration, and its pharmacoeconomic assessment. It has been demonstrated that Guanxin II has beneficial effects on coronary heart disease (CHD). The underlying mechanism was proved to be its anti-ischemic, anti-apoptotic, antioxidative, antiplatelet and anti-inflammatory effects, and so on. Tanshinol, hydroxysafflor yellow A and ferulic acid might be responsible for the cardioprotective effect of Guanxin II. In terms of acquisition cost, Guanxin II is cheaper than other drugs currently available for CHD. Guanxin II is safe, cheap, and effective in the management of CHD. However, the mechanism of its cardioprotective effects has not been completely understood because of limitations in the research methodologies of Chinese medicine. Further work should be carried out with single components such as tanshinol, hydroxysafflor yellow A and ferulic acid, using modern biochemical and molecular methods. PMID:20082256

  19. Undergraduate computational physics projects on quantum computing

    NASA Astrophysics Data System (ADS)

    Candela, D.

    2015-08-01

    Computational projects on quantum computing suitable for students in a junior-level quantum mechanics course are described. In these projects students write their own programs to simulate quantum computers. Knowledge is assumed of introductory quantum mechanics through the properties of spin 1/2. Initial, more easily programmed projects treat the basics of quantum computation, quantum gates, and Grover's quantum search algorithm. These are followed by more advanced projects to increase the number of qubits and implement Shor's quantum factoring algorithm. The projects can be run on a typical laptop or desktop computer, using most programming languages. Supplementing resources available elsewhere, the projects are presented here in a self-contained format especially suitable for a short computational module for physics students.

  20. Transport function of transcobalamin II

    PubMed Central

    Rappazzo, Mary E.; Hall, Charles A.

    1972-01-01

    The uptake of free and bound 57CoB12, principally to transcobalamin II (TC II), was studied in isolated, perfused liver and kidney of the dog. (1) There was good uptake of canine TC II-B12 by both organs. (2) In the liver TC II enhanced uptake over that of free B-12. (3) Renal uptake of free B-12 was greater than that of TC II-B12. Free B-12 was neither lost in the urine nor returned to the circulation. (4) On a per gram tissue basis, renal uptake of TC II-B12 was greater than hepatic. (5) There was renal release or production of TC II (6) Some TC II but more of a larger molecular size binder came from the liver. (7) Passing free B-12 through the kidney enhanced its uptake by the liver. (8) Passing free B-12 through the liver depressed its uptake by the kidney. (9) It is postulated that the distribution of B-12 can be modified by (a) different responses of tissue to TC II-B12, (b) synthesis of TC II by an organ, and (c) the effects of B-12 passing through one organ to another. PMID:5032532

  1. DARHT II Scaled Accelerator Tests on the ETA II Accelerator*

    SciTech Connect

    Weir, J T; Anaya Jr, E M; Caporaso, G J; Chambers, F W; Chen, Y; Falabella, S; Lee, B S; Paul, A C; Raymond, B A; Richardson, R A; Watson, J A; Chan, D; Davis, H A; Day, L A; Scarpetti, R D; Schultze, M E; Hughes, T P

    2005-05-26

    The DARHT II accelerator at LANL is preparing a series of preliminary tests at the reduced voltage of 7.8 MeV. The transport hardware between the end of the accelerator and the final target magnet was shipped to LLNL and installed on ETA II. Using the ETA II beam at 5.2 MeV we completed a set of experiments designed reduce start up time on the DARHT II experiments and run the equipment in a configuration adapted to the reduced energy. Results of the beam transport using a reduced energy beam, including the kicker and kicker pulser system will be presented.

  2. Evaluation of the computerized procedures Manual II (COPMA II)

    SciTech Connect

    Converse, S.A.

    1995-11-01

    The purpose of this study was to evaluate the effects of a computerized procedure system, the Computerized Procedure Manual II (COPMA-II), on the performance and mental workload of licensed reactor operators. To evaluate COPMA-II, eight teams of two operators were trained to operate a scaled pressurized water reactor facility (SPWRF) with traditional paper procedures and with COPMA-II. Following training, each team operated the SPWRF under normal operating conditions with both paper procedures and COPMA-II. The teams then performed one of two accident scenarios with paper procedures, but performed the remaining accident scenario with COPMA-II. Performance measures and subjective estimates of mental workload were recorded for each performance trial. The most important finding of the study was that the operators committed only half as many errors during the accident scenarios with COPMA-II as they committed with paper procedures. However, time to initiate a procedure was fastest for paper procedures for accident scenario trials. For performance under normal operating conditions, there was no difference in time to initiate or to complete a procedure, or in the number of errors committed with paper procedures and with COPMA-II. There were no consistent differences in the mental workload ratings operators recorded for trials with paper procedures and COPMA-II.

  3. My Computer Romance

    ERIC Educational Resources Information Center

    Campbell, Gardner

    2007-01-01

    In this article, the author relates the big role of computers in his life as a writer. The author narrates that he has been using a computer for nearly twenty years now. He relates that computers has set his writing free. When he started writing, he was just using an electric typewriter. He also relates that his romance with computers is also a…

  4. Elementary School Computer Literacy.

    ERIC Educational Resources Information Center

    New York City Board of Education, Brooklyn, NY.

    This curriculum guide presents lessons for computer literacy instruction in the elementary grades. The first section of the guide includes 22 lessons on hardware, covering such topics as how computers work, keyboarding, word processing, and computer peripherals. The 13 lessons in the second section cover social topics related to the computer,…

  5. Overview 1993: Computational applications

    NASA Technical Reports Server (NTRS)

    Benek, John A.

    1993-01-01

    Computational applications include projects that apply or develop computationally intensive computer programs. Such programs typically require supercomputers to obtain solutions in a timely fashion. This report describes two CSTAR projects involving Computational Fluid Dynamics (CFD) technology. The first, the Parallel Processing Initiative, is a joint development effort and the second, the Chimera Technology Development, is a transfer of government developed technology to American industry.

  6. Computational fluid dynamics

    NASA Technical Reports Server (NTRS)

    1989-01-01

    An overview of computational fluid dynamics (CFD) activities at the Langley Research Center is given. The role of supercomputers in CFD research, algorithm development, multigrid approaches to computational fluid flows, aerodynamics computer programs, computational grid generation, turbulence research, and studies of rarefied gas flows are among the topics that are briefly surveyed.

  7. Computer Viruses. Technology Update.

    ERIC Educational Resources Information Center

    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…

  8. The Glass Computer

    ERIC Educational Resources Information Center

    Paesler, M. A.

    2009-01-01

    Digital computers use different kinds of memory, each of which is either volatile or nonvolatile. On most computers only the hard drive memory is nonvolatile, i.e., it retains all information stored on it when the power is off. When a computer is turned on, an operating system stored on the hard drive is loaded into the computer's memory cache and…

  9. Computers and the Schools.

    ERIC Educational Resources Information Center

    Brown, Edmund G., Jr.

    1982-01-01

    The Governor of California discusses the role/importance of computer science education and proposed steps to support the cause of computer-aided education in California. Proposals include establishing computer demonstration centers, providing stipends for teachers studying computer-aided instruction, and funding of summer institutes and exemplary…

  10. How Computer Graphics Work.

    ERIC Educational Resources Information Center

    Prosise, Jeff

    This document presents the principles behind modern computer graphics without straying into the arcane languages of mathematics and computer science. Illustrations accompany the clear, step-by-step explanations that describe how computers draw pictures. The 22 chapters of the book are organized into 5 sections. "Part 1: Computer Graphics in…

  11. Computers and Employment.

    ERIC Educational Resources Information Center

    McConnell, Sheila; And Others

    1996-01-01

    Includes "Role of Computers in Reshaping the Work Force" (McConnell); "Semiconductors" (Moris); "Computer Manufacturing" (Warnke); "Commercial Banking Transformed by Computer Technology" (Morisi); "Software, Engineering Industries: Threatened by Technological Change?" (Goodman); "Job Creation and the Emerging Home Computer Market" (Freeman); and…

  12. Computer Literacy for Teachers.

    ERIC Educational Resources Information Center

    Sarapin, Marvin I.; Post, Paul E.

    Basic concepts of computer literacy are discussed as they relate to industrial arts/technology education. Computer hardware development is briefly examined, and major software categories are defined, including database management, computer graphics, spreadsheet programs, telecommunications and networking, word processing, and computer assisted and…

  13. Computer Innovations in Education.

    ERIC Educational Resources Information Center

    Molnar, Andrew R.

    Computers in education are put in context by a brief review of current social and technological trends, a short history of the development of computers and the vast expansion of their use, and a brief description of computers and their use. Further chapters describe instructional applications, administrative uses, uses of computers for libraries…

  14. 97. View of International Business Machine (IBM) digital computer model ...

    Library of Congress Historic Buildings Survey, Historic Engineering Record, Historic Landscapes Survey

    97. View of International Business Machine (IBM) digital computer model 7090 magnetic core installation, international telephone and telegraph (ITT) Artic Services Inc., Official photograph BMEWS site II, Clear, AK, by unknown photographer, 17 September 1965, BMEWS, clear as negative no. A-6604. - Clear Air Force Station, Ballistic Missile Early Warning System Site II, One mile west of mile marker 293.5 on Parks Highway, 5 miles southwest of Anderson, Anderson, Denali Borough, AK

  15. 98. View of IBM digital computer model 7090 magnet core ...

    Library of Congress Historic Buildings Survey, Historic Engineering Record, Historic Landscapes Survey

    98. View of IBM digital computer model 7090 magnet core installation. ITT Artic Services, Inc., Official photograph BMEWS Site II, Clear, AK, by unknown photographer, 17 September 1965. BMEWS, clear as negative no. A-6606. - Clear Air Force Station, Ballistic Missile Early Warning System Site II, One mile west of mile marker 293.5 on Parks Highway, 5 miles southwest of Anderson, Anderson, Denali Borough, AK

  16. Parallel computing works

    SciTech Connect

    Not Available

    1991-10-23

    An account of the Caltech Concurrent Computation Program (C{sup 3}P), a five year project that focused on answering the question: Can parallel computers be used to do large-scale scientific computations '' As the title indicates, the question is answered in the affirmative, by implementing numerous scientific applications on real parallel computers and doing computations that produced new scientific results. In the process of doing so, C{sup 3}P helped design and build several new computers, designed and implemented basic system software, developed algorithms for frequently used mathematical computations on massively parallel machines, devised performance models and measured the performance of many computers, and created a high performance computing facility based exclusively on parallel computers. While the initial focus of C{sup 3}P was the hypercube architecture developed by C. Seitz, many of the methods developed and lessons learned have been applied successfully on other massively parallel architectures.

  17. Matrix computations in MACSYMA

    NASA Technical Reports Server (NTRS)

    Wang, P. S.

    1977-01-01

    Facilities built into MACSYMA for manipulating matrices with numeric or symbolic entries are described. Computations will be done exactly, keeping symbols as symbols. Topics discussed include how to form a matrix and create other matrices by transforming existing matrices within MACSYMA; arithmetic and other computation with matrices; and user control of computational processes through the use of optional variables. Two algorithms designed for sparse matrices are given. The computing times of several different ways to compute the determinant of a matrix are compared.

  18. (Computer vision and robotics)

    SciTech Connect

    Jones, J.P.

    1989-02-13

    The traveler attended the Fourth Aalborg International Symposium on Computer Vision at Aalborg University, Aalborg, Denmark. The traveler presented three invited lectures entitled, Concurrent Computer Vision on a Hypercube Multicomputer'', The Butterfly Accumulator and its Application in Concurrent Computer Vision on Hypercube Multicomputers'', and Concurrency in Mobile Robotics at ORNL'', and a ten-minute editorial entitled, It Concurrency an Issue in Computer Vision.'' The traveler obtained information on current R D efforts elsewhere in concurrent computer vision.

  19. Mod II Stirling engine overviews

    NASA Technical Reports Server (NTRS)

    Farrell, Roger A.

    1988-01-01

    The Mod II engine is a second-generation automotive Stirling engine (ASE) optimized for part-power operation. It has been designed specifically to meet the fuel economy and exhaust emissions objectives of the ASE development program. The design, test experience, performance, and comparison of data to analytical performance estimates of the Mod II engine to date are reviewed. Estimates of Mod II performance in its final configuration are also given.

  20. Computerization of the Resource Utilization Groups (RUG-II)

    PubMed Central

    Miller, R. Paul; Guhde, Robert

    1987-01-01

    The Resource Utilization Groups(RUG-II) utilized by the state of New York as a case mix reimbursement system for Medicaid patients residing in nursing homes captures significant demographic and clinical data. We have successfully computerized this data to allow its transmission to the state by diskette. To the core RUG-II data, we have added a series of programs and other pertinent data fields to generate a computer package that can be used by nursing homes for nursing management, medical records, and quality assurance purposes.

  1. Basic mechanism of transcription by RNA polymerase II

    PubMed Central

    Svetlov, Vladimir; Nudler, Evgeny

    2012-01-01

    RNA polymerase II-like enzymes carry out transcription of genomes in Eukaryota, Archaea, and some viruses. They also exhibit fundamental similarity to RNA polymerases from bacteria, chloroplasts, and mitochondria. In this review we take an inventory of recent studiesilluminating different steps of basic transcription mechanism, likely common for most multi-subunit RNA polymerases. Through the amalgamation of structural and computational chemistry data we attempt to highlight the most feasible reaction pathway for the two-metal nucleotidyl transfer mechanism, and to evaluate the way catalysis can be linked to translocation in the mechano-chemical cycle catalyzed by RNA polymerase II. PMID:22982365

  2. Thermophysical Properties of Selected II-VI Semiconducting Melts

    NASA Technical Reports Server (NTRS)

    Li, C.; Su, Ching-Hua; Lehoczky, S. L.; Scripa, R. N.; Ban, H.; Lin, B.

    2004-01-01

    Thermophysical properties are essential for the accurate predication of the crystal growth process by computational modeling. Currently, the temperature dependent thermophysical property data for the II-VI semiconductor melts are scarce. This paper reports the results of the temperature dependence of melt density, viscosity and electrical conductivity of selected II-VI compounds, including HgTe, HgCdTe and HgZnTe. The melt density was measured using a pycnometric method, and the viscosity and electrical conductivity were measured by a transient torque method. The results were compared with and showed good agreement with the existing data in the literature.

  3. Metallic fuels: The EBR-II legacy and recent advances

    SciTech Connect

    Douglas L. Porter; Steven L. Hayes; J. Rory Kennedy

    2012-09-01

    Experimental Breeder Reactor – II (EBR-II) metallic fuel was qualified for high burnup to approximately 10 atomic per cent. Subsequently, the electrometallurgical treatment of this fuel was demonstrated. Advanced metallic fuels are now investigated for increased performance, including ultra-high burnup and actinide burning. Advances include additives to mitigate the fuel/cladding chemical interaction and uranium alloys that combine Mo, Ti and Zr to improve alloy performance. The impacts of the advances—on fabrication, waste streams, electrorefining, etc.—are found to be minimal and beneficial. Owing to extensive research literature and computational methods, only a modest effort is required to complete their development.

  4. Information Technology: Making It All Fit. Track II: Managing Technologies Integration.

    ERIC Educational Resources Information Center

    CAUSE, Boulder, CO.

    Nine papers from the 1988 CAUSE conference's Track II, Managing Technologies Integration, are presented. They include: "Computing in the '90s--Will We Be Ready for the Applications Needed?" (Stephen Patrick); "Glasnost, The Era of 'Openness'" (Bernard W. Gleason); "Academic and Administrative Computing: Are They Really Merging?" (Samuel J. Plice);…

  5. Computational Biology, Advanced Scientific Computing, and Emerging Computational Architectures

    SciTech Connect

    2007-06-27

    This CRADA was established at the start of FY02 with $200 K from IBM and matching funds from DOE to support post-doctoral fellows in collaborative research between International Business Machines and Oak Ridge National Laboratory to explore effective use of emerging petascale computational architectures for the solution of computational biology problems. 'No cost' extensions of the CRADA were negotiated with IBM for FY03 and FY04.

  6. Mode II fatigue crack propagation.

    NASA Technical Reports Server (NTRS)

    Roberts, R.; Kibler, J. J.

    1971-01-01

    Fatigue crack propagation rates were obtained for 2024-T3 bare aluminum plates subjected to in-plane, mode I, extensional loads and transverse, mode II, bending loads. These results were compared to the results of Iida and Kobayashi for in-plane mode I-mode II extensional loads. The engineering significance of mode I-mode II fatigue crack growth is considered in view of the present results. A fatigue crack growth equation for handling mode I-mode II fatigue crack growth rates from existing mode I data is also discussed.

  7. Future Computer Requirements for Computational Aerodynamics

    NASA Technical Reports Server (NTRS)

    1978-01-01

    Recent advances in computational aerodynamics are discussed as well as motivations for and potential benefits of a National Aerodynamic Simulation Facility having the capability to solve fluid dynamic equations at speeds two to three orders of magnitude faster than presently possible with general computers. Two contracted efforts to define processor architectures for such a facility are summarized.

  8. Computers and Computation. Readings from Scientific American.

    ERIC Educational Resources Information Center

    Fenichel, Robert R.; Weizenbaum, Joseph

    A collection of articles from "Scientific American" magazine has been put together at this time because the current period in computer science is one of consolidation rather than innovation. A few years ago, computer science was moving so swiftly that even the professional journals were more archival than informative; but today it is much easier…

  9. Heterotic computing: exploiting hybrid computational devices.

    PubMed

    Kendon, Viv; Sebald, Angelika; Stepney, Susan

    2015-07-28

    Current computational theory deals almost exclusively with single models: classical, neural, analogue, quantum, etc. In practice, researchers use ad hoc combinations, realizing only recently that they can be fundamentally more powerful than the individual parts. A Theo Murphy meeting brought together theorists and practitioners of various types of computing, to engage in combining the individual strengths to produce powerful new heterotic devices. 'Heterotic computing' is defined as a combination of two or more computational systems such that they provide an advantage over either substrate used separately. This post-meeting collection of articles provides a wide-ranging survey of the state of the art in diverse computational paradigms, together with reflections on their future combination into powerful and practical applications. PMID:26078351

  10. Understanding student computational thinking with computational modeling

    NASA Astrophysics Data System (ADS)

    Aiken, John M.; Caballero, Marcos D.; Douglas, Scott S.; Burk, John B.; Scanlon, Erin M.; Thoms, Brian D.; Schatz, Michael F.

    2013-01-01

    Recently, the National Research Council's framework for next generation science standards highlighted "computational thinking" as one of its "fundamental practices". 9th Grade students taking a physics course that employed the Arizona State University's Modeling Instruction curriculum were taught to construct computational models of physical systems. Student computational thinking was assessed using a proctored programming assignment, written essay, and a series of think-aloud interviews, where the students produced and discussed a computational model of a baseball in motion via a high-level programming environment (VPython). Roughly a third of the students in the study were successful in completing the programming assignment. Student success on this assessment was tied to how students synthesized their knowledge of physics and computation. On the essay and interview assessments, students displayed unique views of the relationship between force and motion; those who spoke of this relationship in causal (rather than observational) terms tended to have more success in the programming exercise.

  11. Heterogeneous Distributed Computing for Computational Aerosciences

    NASA Technical Reports Server (NTRS)

    Sunderam, Vaidy S.

    1998-01-01

    The research supported under this award focuses on heterogeneous distributed computing for high-performance applications, with particular emphasis on computational aerosciences. The overall goal of this project was to and investigate issues in, and develop solutions to, efficient execution of computational aeroscience codes in heterogeneous concurrent computing environments. In particular, we worked in the context of the PVM[1] system and, subsequent to detailed conversion efforts and performance benchmarking, devising novel techniques to increase the efficacy of heterogeneous networked environments for computational aerosciences. Our work has been based upon the NAS Parallel Benchmark suite, but has also recently expanded in scope to include the NAS I/O benchmarks as specified in the NHT-1 document. In this report we summarize our research accomplishments under the auspices of the grant.

  12. Computational Approaches to Vestibular Research

    NASA Technical Reports Server (NTRS)

    Ross, Muriel D.; Wade, Charles E. (Technical Monitor)

    1994-01-01

    The Biocomputation Center at NASA Ames Research Center is dedicated to a union between computational, experimental and theoretical approaches to the study of neuroscience and of life sciences in general. The current emphasis is on computer reconstruction and visualization of vestibular macular architecture in three-dimensions (3-D), and on mathematical modeling and computer simulation of neural activity in the functioning system. Our methods are being used to interpret the influence of spaceflight on mammalian vestibular maculas in a model system, that of the adult Sprague-Dawley rat. More than twenty 3-D reconstructions of type I and type II hair cells and their afferents have been completed by digitization of contours traced from serial sections photographed in a transmission electron microscope. This labor-intensive method has now been replace d by a semiautomated method developed in the Biocomputation Center in which conventional photography is eliminated. All viewing, storage and manipulation of original data is done using Silicon Graphics workstations. Recent improvements to the software include a new mesh generation method for connecting contours. This method will permit the investigator to describe any surface, regardless of complexity, including highly branched structures such as are routinely found in neurons. This same mesh can be used for 3-D, finite volume simulation of synapse activation and voltage spread on neuronal surfaces visualized via the reconstruction process. These simulations help the investigator interpret the relationship between neuroarchitecture and physiology, and are of assistance in determining which experiments will best test theoretical interpretations. Data are also used to develop abstract, 3-D models that dynamically display neuronal activity ongoing in the system. Finally, the same data can be used to visualize the neural tissue in a virtual environment. Our exhibit will depict capabilities of our computational approaches and

  13. Phase II Final Report

    SciTech Connect

    Schuknecht, Nate; White, David; Hoste, Graeme

    2014-09-11

    The SkyTrough DSP will advance the state-of-the-art in parabolic troughs for utility applications, with a larger aperture, higher operating temperature, and lower cost. The goal of this project was to develop a parabolic trough collector that enables solar electricity generation in the 2020 marketplace for a 216MWe nameplate baseload power plant. This plant requires an LCOE of 9¢/kWhe, given a capacity factor of 75%, a fossil fuel limit of 15%, a fossil fuel cost of $6.75/MMBtu, $25.00/kWht thermal storage cost, and a domestic installation corresponding to Daggett, CA. The result of our optimization was a trough design of larger aperture and operating temperature than has been fielded in large, utility scale parabolic trough applications: 7.6m width x 150m SCA length (1,118m2 aperture), with four 90mm diameter × 4.7m receivers per mirror module and an operating temperature of 500°C. The results from physical modeling in the System Advisory Model indicate that, for a capacity factor of 75%: The LCOE will be 8.87¢/kWhe. SkyFuel examined the design of almost every parabolic trough component from a perspective of load and performance at aperture areas from 500 to 2,900m2. Aperture-dependent design was combined with fixed quotations for similar parts from the commercialized SkyTrough product, and established an installed cost of $130/m2 in 2020. This project was conducted in two phases. Phase I was a preliminary design, culminating in an optimum trough size and further improvement of an advanced polymeric reflective material. This phase was completed in October of 2011. Phase II has been the detailed engineering design and component testing, which culminated in the fabrication and testing of a single mirror module. Phase II is complete, and this document presents a summary of the comprehensive work.

  14. MAPVAR - A Computer Program to Transfer Solution Data Between Finite Element Meshes

    SciTech Connect

    Wellman, G.W.

    1999-03-01

    MAPVAR, as was the case with its precursor programs, MERLIN and MERLIN II, is designed to transfer solution results from one finite element mesh to another. MAPVAR draws heavily from the structure and coding of MERLIN II, but it employs a new finite element data base, EXODUS II, and offers enhanced speed and new capabilities not available in MERLIN II. In keeping with the MERLIN II documentation, the computational algorithms used in MAPVAR are described. User instructions are presented. Example problems are included to demonstrate the operation of the code and the effects of various input options.

  15. Cloud Computing for radiologists.

    PubMed

    Kharat, Amit T; Safvi, Amjad; Thind, Ss; Singh, Amarjit

    2012-07-01

    Cloud computing is a concept wherein a computer grid is created using the Internet with the sole purpose of utilizing shared resources such as computer software, hardware, on a pay-per-use model. Using Cloud computing, radiology users can efficiently manage multimodality imaging units by using the latest software and hardware without paying huge upfront costs. Cloud computing systems usually work on public, private, hybrid, or community models. Using the various components of a Cloud, such as applications, client, infrastructure, storage, services, and processing power, Cloud computing can help imaging units rapidly scale and descale operations and avoid huge spending on maintenance of costly applications and storage. Cloud computing allows flexibility in imaging. It sets free radiology from the confines of a hospital and creates a virtual mobile office. The downsides to Cloud computing involve security and privacy issues which need to be addressed to ensure the success of Cloud computing in the future. PMID:23599560

  16. Pb(II)-promoted amide cleavage: mechanistic comparison to a Zn(II) analogue.

    PubMed

    Elton, Eric S; Zhang, Tingting; Prabhakar, Rajeev; Arif, Atta M; Berreau, Lisa M

    2013-10-01

    Two new Pb(II) complexes of the amide-appended nitrogen/sulfur epppa (N-((2-ethylthio)ethyl)-N-((6-pivaloylamido-2-pyridyl)methyl)-N-((2-pyridyl)methyl)amine) chelate ligand, [(epppa)Pb(NO3)2] (4-NO3) and [(epppa)Pb(ClO4)2] (4-ClO4), were prepared and characterized. In the solid state, 4-NO3 exhibits κ(5)-epppa chelate ligand coordination as well as the coordination of two bidentate nitrate ions. In acetonitrile, 4-NO3 is a 1:1 electrolyte with a coordinated NO3(-), whereas 4-ClO4 is a 1:2 electrolyte. Treatment of 4-ClO4 with 1 equiv Me4NOH·5H2O in CH3CN:CH3OH (3:5) results in amide methanolysis in a reaction that is akin to that previously reported for the Zn(II) analogue [(epppa)Zn](ClO4)2 (3-ClO4). (1)H NMR kinetic studies of the amide methanolysis reactions of 4-ClO4 and 3-ClO4 as a function of temperature revealed free energies of activation of 21.3 and 24.5 kcal/mol, respectively. The amide methanolysis reactions of 4-ClO4 and 3-ClO4 differ in terms of the effect of the concentration of methanol (saturation kinetics for 4-ClO4; second-order behavior for 3-ClO4), the observation of a small solvent kinetic isotope effect (SKIE) only for the reaction of the Zn(II)-containing 3-ClO4, and the properties of an initial intermediate isolated from each reaction upon treatment with Me4NOH·5H2O. These experimental results, combined with computational studies of the amide methanolysis reaction pathways of 4-ClO4 and 3-ClO4, indicate that the Zn(II)-containing 3-ClO4 initially undergoes amide deprotonation upon treatment with Me4NOH·5H2O. Subsequent amide protonation from coordinated methanol yields a structure containing a coordinated neutral amide and methoxide anion from which amide cleavage can then proceed. The rate-determining step in this pathway is either amide protonation or protonation of the leaving group. The Pb(II)-containing 4-ClO4 instead directly forms a neutral amide-containing, epppa-ligated Pb(II)-OH/Pb(II)-OCH3 equilibrium mixture upon treatment

  17. LARGE-SCALE FLUCTUATIONS IN THE He II Ly{alpha} FOREST AND He II REIONIZATION

    SciTech Connect

    Furlanetto, Steven R.; Dixon, Keri L.

    2010-05-01

    We examine large-scale fluctuations in the He II Ly{alpha} forest transmission during and after He II reionization. We use a simple Monte Carlo model to distribute quasars throughout a large volume and compute the resulting radiation field along one-dimensional skewers. In agreement with previous studies, we find that the rarity of these sources induces order unity fluctuations in the mean optical depth after reionization, even when averaged over large segments ({approx}10-100Mpc across). We compare our models to existing data along five He II Ly{alpha} forest lines of sight spanning z {approx} 2-3.2. The large cosmic variance contained in our model plausibly explains many of the observed fluctuations at z {approx_lt} 2.5. But our models cannot accommodate the large fluctuations toward high optical depths on {approx}30Mpc scales observed at z {approx} 2.7-2.9, and the measured optical depths ({tau}{sub eff} {approx_gt} 4) at z>2.9 are difficult to explain with a smoothly evolving mean radiation field. In order to better understand these data, we construct a toy model of He II reionization, in which we assume that regions with the smallest radiation fields in a post-reionization universe (or farthest from strong ionizing sources) are completely dark during reionization. The observed fluctuations fit much more comfortably into this model, and we therefore argue that, according to present data, He II reionization does not complete until z {approx_lt} 2.9.

  18. Dry eye syndrome among computer users

    NASA Astrophysics Data System (ADS)

    Gajta, Aurora; Turkoanje, Daniela; Malaescu, Iosif; Marin, Catalin-Nicolae; Koos, Marie-Jeanne; Jelicic, Biljana; Milutinovic, Vuk

    2015-12-01

    Dry eye syndrome is characterized by eye irritation due to changes of the tear film. Symptoms include itching, foreign body sensations, mucous discharge and transitory vision blurring. Less occurring symptoms include photophobia and eye tiredness. Aim of the work was to determine the quality of the tear film and ocular dryness potential risk in persons who spend more than 8 hours using computers and possible correlations between severity of symptoms (dry eyes symptoms anamnesis) and clinical signs assessed by: Schirmer test I, TBUT (Tears break-up time), TFT (Tear ferning test). The results show that subjects using computer have significantly shorter TBUT (less than 5 s for 56 % of subjects and less than 10 s for 37 % of subjects), TFT type II/III in 50 % of subjects and type III 31% of subjects was found when compared to computer non users (TFT type I and II was present in 85,71% of subjects). Visual display terminal use, more than 8 hours daily, has been identified as a significant risk factor for dry eye. It's been advised to all persons who spend substantial time using computers to use artificial tears drops in order to minimize the symptoms of dry eyes syndrome and prevents serious complications.

  19. A selective, long-lived deep-red emissive ruthenium(II) polypyridine complexes for the detection of BSA

    NASA Astrophysics Data System (ADS)

    Babu, Eththilu; Muthu Mareeswaran, Paulpandian; Singaravadivel, Subramanian; Bhuvaneswari, Jayaraman; Rajagopal, Seenivasan

    2014-09-01

    A selective, label free luminescence sensor for bovine serum albumin (BSA) is investigated using ruthenium(II) complexes over the other proteins. Interaction between BSA and ruthenium(II) complexes has been studied using absorption, emission, excited state lifetime and circular dichroism (CD) spectral techniques. The luminescence intensity of ruthenium(II) complexes (I and II), has enhanced at 602 and 613 nm with a large hypsochromic shift of 18 and 5 nm respectively upon addition of BSA. The mode of binding of ruthenium(II) complexes with BSA has analyzed using computational docking studies.

  20. Computer ray tracing speeds.

    PubMed

    Robb, P; Pawlowski, B

    1990-05-01

    The results of measuring the ray trace speed and compilation speed of thirty-nine computers in fifty-seven configurations, ranging from personal computers to super computers, are described. A correlation of ray trace speed has been made with the LINPACK benchmark which allows the ray trace speed to be estimated using LINPACK performance data. The results indicate that the latest generation of workstations, using CPUs based on RISC (Reduced Instruction Set Computer) technology, are as fast or faster than mainframe computers in compute-bound situations. PMID:20563112