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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. Type-II Quantum Computers

    NASA Astrophysics Data System (ADS)

    Yepez, Jeffrey

    This paper discusses a computing architecture that uses both classical parallelism and quantum parallelism. We consider a large parallel array of small quantum computers, connected together by classical communication channels. This kind of computer is called a type-II quantum computer, to differentiate it from a globally phase-coherent quantum computer, which is the first type of quantum computer that has received nearly exclusive attention in the literature. Although a hybrid, a type-II quantum computer retains the crucial advantage allowed by quantum mechanical superposition that its computational power grows exponentially in the number of phase-coherent qubits per node, only short-range and short time phase-coherence is needed, which significantly reduces the level of engineering facility required to achieve its construction. Therefore, the primary factor limiting its computational power is an economic one and not a technological one, since the volume of its computational medium can in principle scale indefinitely.

  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. 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.

  5. 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.

  6. 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... effects of future real price increases for each fuel. The delivered price of an alternate fuel used...

  7. 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... effects of future real price increases for each fuel. The delivered price of an alternate fuel used...

  8. 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... effects of future real price increases for each fuel. The delivered price of an alternate fuel used...

  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... effects of future real price increases for each fuel. The delivered price of an alternate fuel used...

  10. 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... effects of future real price increases for each fuel. The delivered price of an alternate fuel used...

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

    Federal Register 2010, 2011, 2012, 2013, 2014

    2010-10-19

    ... National Institute of Standards and Technology Cloud Computing Forum & Workshop II AGENCY: National... 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...

  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. Computer Developments and the Administrator, Part II.

    ERIC Educational Resources Information Center

    Findlay, A. W.

    1979-01-01

    The computer is seen as a powerful tool that offers great potential for administrators in tertiary institutions. The impact of the computer on processing data, database concept, computer communication, utilization of operations data for analytical reports, use of management science tools, and evolution in administrative data processing are…

  14. Using Type II Computer Network Technology To Reach Distance Students.

    ERIC Educational Resources Information Center

    Eastmond, Dan; Granger, Dan

    1998-01-01

    This article, in a series on computer technology and distance education, focuses on "Type II Technology," courses using textbooks and course guides for primary delivery, but enhancing them with computer conferencing as the main vehicle of instructional communication. Discusses technology proficiency, maximizing learning in conferencing…

  15. 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…

  16. SEISRISK II; a computer program for seismic hazard estimation

    USGS Publications Warehouse

    Bender, Bernice; Perkins, D.M.

    1982-01-01

    The computer program SEISRISK II calculates probabilistic ground motion values for use in seismic hazard mapping. SEISRISK II employs a model that allows earthquakes to occur as points within source zones and as finite-length ruptures along faults. It assumes that earthquake occurrences have a Poisson distribution, that occurrence rates remain constant during the time period considered, that ground motion resulting from an earthquake is a known function of magnitude and distance, that seismically homogeneous source zones are defined, that fault locations are known, that fault rupture lengths depend on magnitude, and that earthquake rates as a function of magnitude are specified for each source. SEISRISK II calculates for each site on a grid of sites the level of ground motion that has a specified probability of being exceeded during a given time period. The program was designed to process a large (essentially unlimited) number of sites and sources efficiently and has been used to produce regional and national maps of seismic hazard.}t is a substantial revision of an earlier program SEISRISK I, which has never been documented. SEISRISK II runs considerably [aster and gives more accurate results than the earlier program and in addition includes rupture length and acceleration variability which were not contained in the original version. We describe the model and how it is implemented in the computer program and provide a flowchart and listing of the code.

  17. 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.

  18. 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.

  19. EBR-II Cover Gas Cleanup System upgrade distributed control and front end computer systems

    SciTech Connect

    Carlson, R.B.

    1992-05-01

    The Experimental Breeder Reactor II (EBR-II) Cover Gas Cleanup System (CGCS) control system was upgraded in 1991 to improve control and provide a graphical operator interface. The upgrade consisted of a main control computer, a distributed control computer, a front end input/output computer, a main graphics interface terminal, and a remote graphics interface terminal. This paper briefly describes the Cover Gas Cleanup System and the overall control system; gives reasons behind the computer system structure; and then gives a detailed description of the distributed control computer, the front end computer, and how these computers interact with the main control computer. The descriptions cover both hardware and software.

  20. EBR-II Cover Gas Cleanup System upgrade distributed control and front end computer systems

    SciTech Connect

    Carlson, R.B.

    1992-01-01

    The Experimental Breeder Reactor II (EBR-II) Cover Gas Cleanup System (CGCS) control system was upgraded in 1991 to improve control and provide a graphical operator interface. The upgrade consisted of a main control computer, a distributed control computer, a front end input/output computer, a main graphics interface terminal, and a remote graphics interface terminal. This paper briefly describes the Cover Gas Cleanup System and the overall control system; gives reasons behind the computer system structure; and then gives a detailed description of the distributed control computer, the front end computer, and how these computers interact with the main control computer. The descriptions cover both hardware and software.

  1. 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…

  2. 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...

  3. The dynamic Allan variance II: a fast computational algorithm.

    PubMed

    Galleani, Lorenzo

    2010-01-01

    The stability of an atomic clock can change with time due to several factors, such as temperature, humidity, radiations, aging, and sudden breakdowns. The dynamic Allan variance, or DAVAR, is a representation of the time-varying stability of an atomic clock, and it can be used to monitor the clock behavior. Unfortunately, the computational time of the DAVAR grows very quickly with the length of the analyzed time series. In this article, we present a fast algorithm for the computation of the DAVAR, and we also extend it to the case of missing data. Numerical simulations show that the fast algorithm dramatically reduces the computational time. The fast algorithm is useful when the analyzed time series is long, or when many clocks must be monitored, or when the computational power is low, as happens onboard satellites and space probes.

  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. Reaching Distance Students with Computer Network Technology (Part II).

    ERIC Educational Resources Information Center

    Distance Education Report, 1997

    1997-01-01

    This article is the second in a series on the typology of technology used in distance education courses at the Center for Distance Learning at the State University of New York's Empire State College. Discusses computer technology as the main delivery vehicle of the course guide, discussion, information resources, and assignments. Outlines learning…

  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. 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…

  8. 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

  9. 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

  10. Electrical properties of polarizable ionic solutions. II. Computer simulation results

    NASA Astrophysics Data System (ADS)

    Caillol, J. M.; Levesque, D.; Weis, J. J.

    1989-11-01

    We present molecular dynamics simulations for two limiting models of ionic solutions: one where the solvent molecules are polar, but nonpolarizable; the other where they are only polarizable (but have no permanent dipole moment). For both models, the static two-body correlation functions, the frequency-dependent dielectric constant and conductivity are calculated and the statistical uncertainty on these quantities estimated for molecular dynamics runs of the order of 105 integration steps. For the case of the polar solvent, the accuracy of the computed static interionic correlation functions allows a valuable test of the hypernetted chain integral equation theory at an ionic concentration of 0.04. The quantitative variation of the fluctuations of polarization and electrical current with change of boundary conditions is evaluated within the context of the second model (polarizable nonpolar solvent). Applying the relationships derived in Part I between the phenomenological coefficients and susceptibilities, it is shown that consistent values for the dielectric constant and electrical conductivity are obtained. The sum rules which generalize the Stillinger-Lovett conditions to ionic solutions are computed and shown to be satisfied in our simulations. The evaluation of these sum rules constitutes an important test of the convergence of the electrolyte system to an equilibrium state.

  11. 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.

  12. 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.

  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. 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.

  16. 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

  17. 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.

  18. Iron(II) porphyrins induced conversion of nitrite into nitric oxide: A computational study.

    PubMed

    Zhang, Ting Ting; Liu, Yong Dong; Zhong, Ru Gang

    2015-09-01

    Nitrite reduction to nitric oxide by heme proteins was reported as a protective mechanism to hypoxic injury in mammalian physiology. In this study, the pathways of nitrite reduction to nitric oxide mediated by iron(II) porphyrin (P) complexes, which were generally recognized as models for heme proteins, were investigated by using density functional theory (DFT). In view of two type isomers of combination of nitrite and Fe(II)(P), N-nitro- and O-nitrito-Fe(II)-porphyrin complexes, and two binding sites of proton to the different O atoms of nitrite moiety, four main pathways for the conversion of nitrite into nitric oxide mediated by iron(II) porphyrins were proposed. The results indicate that the pathway of N-bound Fe(II)(P)(NO2) isomer into Fe(III)(P)(NO) and water is similar to that of O-bound isomer into nitric oxide and Fe(III)(P)(OH) in both thermodynamical and dynamical aspects. Based on the initial computational studies of five-coordinate nitrite complexes, the conversion of nitrite into NO mediated by Fe(II)(P)(L) complexes with 14 kinds of proximal ligands was also investigated. Generally, the same conclusion that the pathways of N-bound isomers are similar to those of O-bound isomer was obtained for iron(II) porphyrin with ligands. Different effects of ligands on the reduction reactions were also found. It is notable that the negative proximal ligands can improve reactive abilities of N-nitro-iron(II) porphyrins in the conversion of nitrite into nitric oxide compared to neutral ligands. The findings will be helpful to expand our understanding of the mechanism of nitrite reduction to nitric oxide by iron(II) porphyrins.

  19. Iron(II) porphyrins induced conversion of nitrite into nitric oxide: A computational study.

    PubMed

    Zhang, Ting Ting; Liu, Yong Dong; Zhong, Ru Gang

    2015-09-01

    Nitrite reduction to nitric oxide by heme proteins was reported as a protective mechanism to hypoxic injury in mammalian physiology. In this study, the pathways of nitrite reduction to nitric oxide mediated by iron(II) porphyrin (P) complexes, which were generally recognized as models for heme proteins, were investigated by using density functional theory (DFT). In view of two type isomers of combination of nitrite and Fe(II)(P), N-nitro- and O-nitrito-Fe(II)-porphyrin complexes, and two binding sites of proton to the different O atoms of nitrite moiety, four main pathways for the conversion of nitrite into nitric oxide mediated by iron(II) porphyrins were proposed. The results indicate that the pathway of N-bound Fe(II)(P)(NO2) isomer into Fe(III)(P)(NO) and water is similar to that of O-bound isomer into nitric oxide and Fe(III)(P)(OH) in both thermodynamical and dynamical aspects. Based on the initial computational studies of five-coordinate nitrite complexes, the conversion of nitrite into NO mediated by Fe(II)(P)(L) complexes with 14 kinds of proximal ligands was also investigated. Generally, the same conclusion that the pathways of N-bound isomers are similar to those of O-bound isomer was obtained for iron(II) porphyrin with ligands. Different effects of ligands on the reduction reactions were also found. It is notable that the negative proximal ligands can improve reactive abilities of N-nitro-iron(II) porphyrins in the conversion of nitrite into nitric oxide compared to neutral ligands. The findings will be helpful to expand our understanding of the mechanism of nitrite reduction to nitric oxide by iron(II) porphyrins. PMID:26112152

  20. 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.

  1. 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…

  2. Airway in Class I and Class II skeletal pattern: A computed tomography study

    PubMed Central

    Paul, Deepthi; Varma, Sapna; Ajith, V. V.

    2015-01-01

    Background and Objectives: A normal airway is required for the normal growth of the craniofacial structures. The present study was designed to evaluate and compare the airway in Class I and Class II skeletal pattern and to see if there is any association between the airway and maxillomandibular relationship. Materials and Methods: Peripheral nervous system computed tomography scans of 30 patients were divided into two groups as Class I (ANB ≤ 4.5°), Class II (ANB ≥ 4.5°). The Dolphin three-dimensional version 11 was used to assess the airway. Statistical Analysis: Correlations between the variables were tested with the Pearson correlation coefficient. Independent sample t-test was performed to compare the averages between the two groups. P < 0.05 was considered as statistically significant. Results: The ANB angle was negatively correlated with all the airway parameters. The airway area and volume was significantly reduced in Class II subjects compared to Class I. Conclusion: The results suggest a strong association between the airway and skeletal pattern showing a reduced airway in Class II patients with a high ANB angle. PMID:26321823

  3. Radial electric field computations with DKES and neoclassical models in TJ-II stellarator

    NASA Astrophysics Data System (ADS)

    Martinell, Julio; Gutierrez-Tapia, Cesar; Lopez-Bruna, Daniel

    2015-11-01

    Radial electric fields arise due to the non-ambipolar transport in stellarator plasmas and play an important role in determining some improved confinement regimes. In order to calculate this electric field it is necessary to take all particle fluxes that are not ambipolar. The most important contribution to these fluxes comes from neoclassical transport. Here we use particle fluxes obtained from kinetic equation computations using the code DKES to evaluate the radial electric field profiles for certain discharges of the heliac TJ-II. Experimental profiles for the density and temperatures are used together with the diffusion coefficients obtained with DKES. A similar computation of the electric field is performed with three analytical neoclassical models that use an approximation for the magnetic geometry. The ambipolar electric field from the models is compared with the one given by DKES and we find that they are all qualitatively similar. They are also compared with experimental measurements of the electric field obtained with HIBP. It is shown that, although the electric field is reasonably well reproduced by the neoclassical computations, especially in high temperature regimes, the particle fluxes are not. Thus, neoclassical theory provides good Er estimates in TJ-II. Support from CONACyT 152905 and DGAPA IN109115 projects is acknowledged.

  4. VECTAN II: A computer program for the spatial analysis of the vectorcardiogram.

    PubMed

    Golden, D P; Hoffler, G W; Wolthuis, R A; Johnson, R L

    1975-07-01

    This paper presents the operation of a digital computer program, VECTAN II, for the spatial analysis of the vectorcardiogram (VCG). The program incorporates a unique waveform recognition algorithm based on the spatial vector length which has been shown to perform better than previous algorithms. The waveform analysis employed by the program considers the vectorcardiogram as a three dimensional entity rather than as scalar or planar representations. VECTAN II is designed chiefly to measure and quantify the VCG response of normal subjects to a controlled stress by analyzing one VCG complex every five seconds throughout a long experiment. The program has been used to analyzeom the NASA Johnson Space Center Cardiovascular Laboratory, from the pre- and postflight medical examinations of the Apollo 15, 16 and 17 crewmen, and from onboard Skylab experiments. PMID:1099164

  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. VECTAN II - A computer program for the spatial analysis of the vectorcardiogram

    NASA Technical Reports Server (NTRS)

    Golden, D. P., Jr.; Hoffler, G. W.; Johnson, R. L.; Wolthuis, R. A.

    1975-01-01

    This paper presents the operation of a digital computer program, VECTAN II, for the spatial analysis of the vectorcardiogram (VCG). The program incorporates a unique waveform recognition algorithm based on the spatial vector length which has been shown to perform better than previous algorithms. The waveform analysis employed by the program considers the vectorcardiogram as a three dimensional entity rather than as scalar or planar representations. VECTAN II is designed chiefly to measure and quantify the VCG response of normal subjects to a controlled stress by analyzing one VCG complex every five seconds throughout a long experiment. The program has been used to analyze data from the NASA Johnson Space Center Cardiovascular Laboratory, from the pre- and postflight medical examinations of the Apollo 15, 16 and 17 crewmen, and from onboard Skylab experiments.

  7. VECTAN II: A computer program for the spatial analysis of the vectorcardiogram.

    PubMed

    Golden, D P; Hoffler, G W; Wolthuis, R A; Johnson, R L

    1975-07-01

    This paper presents the operation of a digital computer program, VECTAN II, for the spatial analysis of the vectorcardiogram (VCG). The program incorporates a unique waveform recognition algorithm based on the spatial vector length which has been shown to perform better than previous algorithms. The waveform analysis employed by the program considers the vectorcardiogram as a three dimensional entity rather than as scalar or planar representations. VECTAN II is designed chiefly to measure and quantify the VCG response of normal subjects to a controlled stress by analyzing one VCG complex every five seconds throughout a long experiment. The program has been used to analyzeom the NASA Johnson Space Center Cardiovascular Laboratory, from the pre- and postflight medical examinations of the Apollo 15, 16 and 17 crewmen, and from onboard Skylab experiments.

  8. 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.

  9. HYDRA-II: A hydrothermal analysis computer code: Volume 1, Equations and numerics

    SciTech Connect

    McCann, R.A.

    1987-04-01

    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 of 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. This volume, 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. The final volume, Volume III - Verification/Validation Assessments, presents results of numerical simulations of single- and multiassembly storage systems and comparisons with experimental data. 4 refs.

  10. Fe(II)-Polypyridines as Chromophores in Dye-Sensitized Solar Cells: A Computational Perspective.

    PubMed

    Jakubikova, Elena; Bowman, David N

    2015-05-19

    Over the past two decades, dye-sensitized solar cells (DSSCs) have become a viable and relatively cheap alternative to conventional crystalline silicon-based systems. At the heart of a DSSC is a wide band gap semiconductor, typically a TiO2 nanoparticle network, sensitized with a visible light absorbing chromophore. Ru(II)-polypyridines are often utilized as chromophores thanks to their chemical stability, long-lived metal-to-ligand charge transfer (MLCT) excited states, tunable redox potentials, and near perfect quantum efficiency of interfacial electron transfer (IET) into TiO2. More recently, coordination compounds based on first row transition metals, such as Fe(II)-polypyridines, gained some attention as potential sensitizers in DSSCs due to their low cost and abundance. While such complexes can in principle sensitize TiO2, they do so very inefficiently since their photoactive MLCT states undergo intersystem crossing (ISC) into low-lying metal-centered states on a subpicosecond time scale. Competition between the ultrafast ISC events and IET upon initial excitation of Fe(II)-polypyridines is the main obstacle to their utilization in DSSCs. Suitability of Fe(II)-polypyridines to serve as sensitizers could therefore be improved by adjusting relative rates of the ISC and IET processes, with the goal of making the IET more competitive with ISC. Our research program in computational inorganic chemistry utilizes a variety of tools based on density functional theory (DFT), time-dependent density functional theory (TD-DFT) and quantum dynamics to investigate structure-property relationships in Fe(II)-polypyridines, specifically focusing on their function as chromophores. One of the difficult problems is the accurate determination of energy differences between electronic states with various spin multiplicities (i.e., (1)A, (1,3)MLCT, (3)T, (5)T) in the ISC cascade. We have shown that DFT is capable of predicting the trends in the energy ordering of these electronic

  11. 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.

  12. 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.

  13. Risk of node metastasis of sentinel lymph nodes detected in level II/III of the axilla by single-photon emission computed tomography/computed tomography

    PubMed Central

    SHIMA, HIROAKI; KUTOMI, GORO; SATOMI, FUKINO; MAEDA, HIDEKI; TAKAMARU, TOMOKO; KAMESHIMA, HIDEKAZU; OMURA, TOSEI; MORI, MITSURU; HATAKENAKA, MASAMITSU; HASEGAWA, TADASHI; HIRATA, KOICHI

    2014-01-01

    In breast cancer, single-photon emission computed tomography/computed tomography (SPECT/CT) shows the exact anatomical location of sentinel nodes (SN). SPECT/CT mainly exposes axilla and partly exposes atypical sites of extra-axillary lymphatic drainage. The mechanism of how the atypical hot nodes are involved in lymphatic metastasis was retrospectively investigated in the present study, particularly at the level II/III region. SPECT/CT was performed in 92 clinical stage 0-IIA breast cancer patients. Sentinel lymph nodes are depicted as hot nodes in SPECT/CT. Patients were divided into two groups: With or without hot node in level II/III on SPECT/CT. The existence of metastasis in level II/III was investigated and the risk factors were identified. A total of 12 patients were sentinel lymph node biopsy metastasis positive and axillary lymph node dissection (ALND) was performed. These patients were divided into two groups: With and without SN in level II/III, and nodes in level II/III were pathologically proven. In 11 of the 92 patients, hot nodes were detected in level II/III. There was a significant difference in node metastasis depending on whether there were hot nodes in level II/III (P=0.0319). Multivariate analysis indicated that the hot nodes in level II/III and lymphatic invasion were independent factors associated with node metastasis. There were 12 SN-positive patients followed by ALND. In four of the 12 patients, hot nodes were observed in level II/III. Two of the four patients with hot nodes depicted by SPECT/CT and metastatic nodes were pathologically evident in the same lesion. Therefore, the present study indicated that the hot node in level II/III as depicted by SPECT/CT may be a risk of SN metastasis, including deeper nodes. PMID:25289038

  14. 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

  15. 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

  16. Computational study of dissociative electron attachment to π-allyl ruthenium (II) tricarbonyl bromide

    NASA Astrophysics Data System (ADS)

    Thorman, Rachel M.; Bjornsson, Ragnar; Ingólfsson, Oddur

    2016-08-01

    Motivated by the current interest in low energy electron induced fragmentation of organometallic complexes in focused electron beam induced deposition (FEBID) we have evaluated different theoretical protocols for the calculation of thermochemical threshold energies for DEA to the organometallic complex π-allyl ruthenium (II) tricarbonyl bromide. Several different computational methods including density functional theory (DFT), hybrid-DFT and coupled cluster were evaluated for their ability to predict these threshold energies and compared with the respective experimental values. Density functional theory and hybrid DFT methods were surprisingly found to have poor reliability in the modelling of several DEA reactions; however, the coupled cluster method LPNO-pCCSD/2a was found to produce much more accurate results. Using the local correlation pair natural orbital (LPNO) methodology, high level coupled cluster calculations for open-shell systems of this size are now affordable, paving the way for reliable theoretical DEA predictions of such compounds.

  17. 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.

  18. 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.

  19. 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…

  20. A review of computer-aided body surface area determination: SAGE II and EPRI's 3D Burn Vision.

    PubMed

    Neuwalder, J M; Sampson, C; Breuing, K H; Orgill, D P

    2002-01-01

    Estimates of percent body surface area (%BSA) burns correlate well with fluid needs, nutritional requirements, and prognosis. Most burn centers rely on the Lund Browder chart and "rule of nines," to calculate the %BSA. Computer-based methods may improve precision and data analysis. We studied two new methods of determining %BSA: a two-dimensional Web-based program (Sage II) and a three-dimensional computer-aided design program (EPRI 3D Burn Vision). Members of our burn team found the Sage II program easy to use and found many of the features useful for patient care. The EPRI program has the advantage of 3D images and different body morphologies but required training to use. Computer-aided methods offer the potential for improved precision and data analysis of %BSA measurements.

  1. Computational study of dissociative electron attachment to π-allyl ruthenium (II) tricarbonyl bromide

    NASA Astrophysics Data System (ADS)

    Thorman, Rachel M.; Bjornsson, Ragnar; Ingólfsson, Oddur

    2016-08-01

    Motivated by the current interest in low energy electron induced fragmentation of organometallic complexes in focused electron beam induced deposition (FEBID) we have evaluated different theoretical protocols for the calculation of thermochemical threshold energies for DEA to the organometallic complex π-allyl ruthenium (II) tricarbonyl bromide. Several different computational methods including density functional theory (DFT), hybrid-DFT and coupled cluster were evaluated for their ability to predict these threshold energies and compared with the respective experimental values. Density functional theory and hybrid DFT methods were surprisingly found to have poor reliability in the modelling of several DEA reactions; however, the coupled cluster method LPNO-pCCSD/2a was found to produce much more accurate results. Using the local correlation pair natural orbital (LPNO) methodology, high level coupled cluster calculations for open-shell systems of this size are now affordable, paving the way for reliable theoretical DEA predictions of such compounds. Contribution to the Topical Issue "Advances in Positron and Electron Scattering", edited by Paulo Limao-Vieira, Gustavo Garcia, E. Krishnakumar, James Sullivan, Hajime Tanuma and Zoran Petrovic.

  2. GPS-MBA: computational analysis of MHC class II epitopes in type 1 diabetes.

    PubMed

    Cai, Ruikun; Liu, Zexian; Ren, Jian; Ma, Chuang; Gao, Tianshun; Zhou, Yanhong; Yang, Qing; Xue, Yu

    2012-01-01

    As a severe chronic metabolic disease and autoimmune disorder, type 1 diabetes (T1D) affects millions of people world-wide. Recent advances in antigen-based immunotherapy have provided a great opportunity for further treating T1D with a high degree of selectivity. It is reported that MHC class II I-A(g7) in the non-obese diabetic (NOD) mouse and human HLA-DQ8 are strongly linked to susceptibility to T1D. Thus, the identification of new I-A(g7) and HLA-DQ8 epitopes would be of great help to further experimental and biomedical manipulation efforts. In this study, a novel GPS-MBA (MHC Binding Analyzer) software package was developed for the prediction of I-A(g7) and HLA-DQ8 epitopes. Using experimentally identified epitopes as the training data sets, a previously developed GPS (Group-based Prediction System) algorithm was adopted and improved. By extensive evaluation and comparison, the GPS-MBA performance was found to be much better than other tools of this type. With this powerful tool, we predicted a number of potentially new I-A(g7) and HLA-DQ8 epitopes. Furthermore, we designed a T1D epitope database (TEDB) for all of the experimentally identified and predicted T1D-associated epitopes. Taken together, this computational prediction result and analysis provides a starting point for further experimental considerations, and GPS-MBA is demonstrated to be a useful tool for generating starting information for experimentalists. The GPS-MBA is freely accessible for academic researchers at: http://mba.biocuckoo.org.

  3. 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.

  4. Computational evaluation of unsaturated carbonitriles as neutral receptor model for beryllium(II) recognition.

    PubMed

    Rosli, Ahmad Nazmi; Ahmad, Mohd Rais; Alias, Yatimah; Zain, Sharifuddin Md; Lee, Vannajan Sanghiran; Woi, Pei Meng

    2014-12-01

    Design of neutral receptor molecules (ionophores) for beryllium(II) using unsaturated carbonitrile models has been carried out via density functional theory, G3, and G4 calculations. The first part of this work focuses on gas phase binding energies between beryllium(II) and 2-cyano butadiene (2-CN BD), 3-cyano propene (3-CN P), and simpler models with two separate fragments; acrylonitrile and ethylene. Interactions between beryllium(II) and cyano nitrogen and terminal olefin in the models have been examined in terms of geometrical changes, distribution of charge over the entire π-system, and rehybridization of vinyl carbon orbitals. NMR shieldings and vibrational frequencies probed charge centers and strength of interactions. The six-membered cyclic complexes have planar structures with the rehybridized carbon slightly out of plane (16° in 2-CN BD). G3 results show that in 2-CN BD complex participation of vinyl carbon further stabilizes the cyclic adduct by 16.3 kcal mol(-1), whereas, in simpler models, interaction between beryllium(II) and acetonitrile is favorable by 46.4 kcal mol(-1) compared with that of ethylene. The terminal vinyl carbon in 2-CN BD rehybridizes to sp (3) with an increase of 7 % of s character to allow interaction with beryllium(II). G4 calculations show that the Be(II) and 2-CN BD complex is more strongly bound than those with Mg(II) and Ca(II) by 98.5 and 139.2 kcal mol(-1) (-1), respectively. QST2 method shows that the cyclic and acyclic forms of Be(II)-2-CN BD complexes are separated by 12.3 kcal mol(-1) barrier height. Overlap population analysis reveals that Ca(II) can be discriminated based on its tendency to form ionic interaction with the receptor models.

  5. 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)…

  6. 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.

  7. 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.

  8. Photospheric Magnitude Diagrams for Type II Supernovae: A Promising Tool to Compute Distances

    NASA Astrophysics Data System (ADS)

    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 & 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 < 104 km s-1) SNe II. For 13 SNe within the Hubble flow (cz CMB > 3000 km s-1) and with a well-constrained shock breakout epoch we obtain values of 68-69 km s-1 Mpc-1 for the Hubble constant and a mean intrinsic scatter of 0.12 mag or 6% in relative distances.

  9. 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…

  10. 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…

  11. COXPRO-II: a computer program for calculating radiation and conduction heat transfer in irradiated fuel assemblies

    SciTech Connect

    Rhodes, C.A.

    1984-12-01

    This report describes the computer program COXPRO-II, which was written for performing thermal analyses of irradiated fuel assemblies in a gaseous environment with no forced cooling. The heat transfer modes within the fuel pin bundle are radiation exchange among fuel pin surfaces and conduction by the stagnant gas. The array of parallel cylindrical fuel pins may be enclosed by a metal wrapper or shroud. Heat is dissipated from the outer surface of the fuel pin assembly by radiation and convection. Both equilateral triangle and square fuel pin arrays can be analyzed. Steady-state and unsteady-state conditions are included. Temperatures predicted by the COXPRO-II code have been validated by comparing them with experimental

  12. 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…

  13. 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.

  14. 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…

  15. 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.

  16. 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.

  17. Computing the dissipative part of the gravitational self force: II. Numerical implementation and preliminary results

    NASA Astrophysics Data System (ADS)

    Hughes, Scott; Flanagan, Eanna; Hinderer, Tanja; Ruangsri, Uchupol

    2015-04-01

    We describe how we have modified a frequency-domain Teukolsky-equation solver, previously used for computing orbit-averaged dissipation, in order to compute the dissipative piece of the gravitational self force on orbits of Kerr black holes. This calculation involves summing over a large number of harmonics. Each harmonic is independent of all others, so it is well suited to parallel computation. We show preliminary results for equatorial eccentric orbits and circular inclined orbits, demonstrating convergence of the harmonic expansion, as well as interesting phenomenology of the self force's behavior in the strong field. We conclude by discussing plans for using this force to study generic orbits, with a focus on the behavior of orbital resonances.

  18. Computing the Lagrangians of the Standard Model II. The Ghost Term

    NASA Astrophysics Data System (ADS)

    Selesnick, S. A.

    2016-08-01

    We follow up an earlier attempt to compute the Yang-Mills Lagrangian density from first principles. In that work, the Lagrangian density emerged replete with a Feynman-'t Hooft gauge fixing term. In this note we find that similar methods may be applied to produce the concomitant ghost term. Our methods are elementary and entirely and straightforwardly algebraic. Insofar as one of our first principles in the earlier computation was the Schwinger Action Principle, which is a differential version of the Feynman path integral, our computation here may be viewed as a differential version of the Faddeev-Popov functional integral approach to generating the ghost Lagrangian. As such, it avoids all measure theoretic difficulties and ambiguities, though at the price of generality.

  19. The Novikov-Veselov equation and the inverse scattering method: II. Computation

    NASA Astrophysics Data System (ADS)

    Lassas, M.; Mueller, J. L.; Siltanen, S.; Stahel, A.

    2012-06-01

    The Novikov-Veselov (NV) equation is a (2 + 1)-dimensional nonlinear evolution equation generalizing the (1 + 1)-dimensional Korteweg-deVries equation. The inverse scattering method (ISM) is applied for numerical solution of the NV equation. It is the first time the ISM is used as a computational tool for computing evolutions of a (2 + 1)-dimensional integrable system. In addition, a semi-implicit method is given for the numerical solution of the NV equation using finite differences in the spatial variables, Crank-Nicolson in time, and fast Fourier transforms for the auxiliary equation. Evolutions of initial data satisfying the hypotheses of part I of this paper are computed by the two methods and are observed to coincide with significant accuracy.

  20. 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.

  1. 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

  2. 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.

  3. Toward a Fundamental Theory of Optimal Feature Selection: Part II-Implementation and Computational Complexit.

    PubMed

    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. These modules may be implemented as linear arrays of processing elements having at most O(N) elements where N is the input data vector dimension. The computations may be done in O(N) time steps. This compares favorably to O(N3) operations for a conventional, or general, rotation-based eigensystem solver and even the O(2N2) operations using an approach incorporating the fast Levinson algorithm for a matrix of Toeplitz structure since the underlying matrix in this work does not possess a Toeplitz structure. Some examples are provided on the convergence of a conventional iterative approach and a novel two-stage iterative method for eigensystem decomposition.

  4. 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…

  5. Centralized Book Acquisition for New York State: Proposed Computer System. 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 five parts for computer processing and manipulation. They are: (1) incorporating publication information and Library of Congress catalog copy into the system, (2) processing of authority files and assignment of supplier, (3) preparing data for cataloging and acquisitions, (4)…

  6. 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.

  7. Computer Generation of Wiswesser Line Notation: II. Polyfused, Perifused, and Chained Ring Systems

    ERIC Educational Resources Information Center

    Heller, Stephen R.; Koniver, Deena A.

    1972-01-01

    The computer program for the generation of Wiswesser Line Notation (WLN) has been extended to include polyfused rings, methyl contraction rules, chain of two ring systems, some perifused rings, some chelates, and some metallocenes. Salts and ions are also handled, but in a different manner than what is normally found. (10 references) (Author/NH)

  8. 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)

  9. Evaluation of the 1983-84 ECIA, Chapter II Computer Education Project.

    ERIC Educational Resources Information Center

    Morris, Donald R.

    Following an overview of acquisition, distribution, maintenance, and support activities from 1981-83, the Dade County (Florida) 1983-84 Education Consolidation Improvement Act (ECIA) Chapter 2 Computer Education Project is described and evaluated. Evaluation is based on success in meeting several project objectives: (1) maintenance of existing…

  10. Psychological Foundations of Instructional Design for Emerging Computer-Based Instructional Technologies: Parts I and II.

    ERIC Educational Resources Information Center

    Hannafin, Michael J.; Rieber, Lloyd P.

    1989-01-01

    These two articles discuss the contributions of behavioral and cognitive psychology to the design of computer-based instruction (CBI) and describe an integrated meta-model for use with instructional systems design (ISD) called ROPES + (Retrieving, Orienting, Presenting, Encoding, and Sequencing). Highlights include motivation, information…

  11. 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,…

  12. The Denver universal microspectroradiometer (DUM). II. Computer configuration and modular programming for radiometry.

    PubMed

    Galbraith, W; Geyer, S B; David, G B

    1975-12-01

    This paper describes and discusses for microscopists and spectroscopists the choice of computer equipment and the design of programs used in the Denver Universal Microspectroradiometer (DUM). This instrument is an accurate computerized photon-counting microspectrophotometer, microspectrofluorimeter and microrefractometer. The computer is used to control the operation of the system, to acquire radiometric data of various kinds, and to reduce, analyse and output the data in a readily usable form. Since the radiometer was designed to carry out many kinds of measurements in a variety of micro- and macroscopic specimens, and since different methods of microscopy or spectroscopy have to be combined in various ways fro the study of any one specimen, no single master-program could fulfill efficiently all foreseeable requirements. Therefore, the programming developed is interactive, modular, hierarchical and hybrid. Modular interactive programming makes it possible for almost any kind of main program, applicable to almost any kind of measurement, to be assembled quickly from a collection of hierarchical subroutines. Main programs are short and composed mainly of Fortran statements calling subroutines; subroutines, in turn, automatically call other subroutines over many levels. The subroutines are independently written and optimized for maximum operational efficiency in the computer system used, or for maximum ease of transfer to other systems. This approach to programming enables someone unfamiliar with computer languages to operate the radiometric system from the console of the CRT terminal. The writing of new main programs, by linking groups of existing subroutines, requires only a minimum acquaintance with Fortran; only the writing and revision of subroutines requires programming experience. Differences and similarities in the method of computer operation between the present system and other computerized radiometers are briefly discussed.

  13. Computational identification of novel natural inhibitors of glucagon receptor for checking type II diabetes mellitus

    PubMed Central

    2014-01-01

    Background Interaction of the small peptide hormone glucagon with glucagon receptor (GCGR) stimulates the release of glucose from the hepatic cells during fasting; hence GCGR performs a significant function in glucose homeostasis. Inhibiting the interaction between glucagon and its receptor has been reported to control hepatic glucose overproduction and thus GCGR has evolved as an attractive therapeutic target for the treatment of type II diabetes mellitus. Results In the present study, a large library of natural compounds was screened against 7 transmembrane domain of GCGR to identify novel therapeutic molecules that can inhibit the binding of glucagon with GCGR. Molecular dynamics simulations were performed to study the dynamic behaviour of the docked complexes and the molecular interactions between the screened compounds and the ligand binding residues of GCGR were analysed in detail. The top scoring compounds were also compared with already documented GCGR inhibitors- MK-0893 and LY2409021 for their binding affinity and other ADME properties. Finally, we have reported two natural drug like compounds PIB and CAA which showed good binding affinity for GCGR and are potent inhibitor of its functional activity. Conclusion This study contributes evidence for application of these compounds as prospective small ligand molecules against type II diabetes. Novel natural drug like inhibitors against the 7 transmembrane domain of GCGR have been identified which showed high binding affinity and potent inhibition of GCGR PMID:25521597

  14. 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

  15. 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.

  16. A computational study of the copper(II)-catalyzed enantioselective intramolecular aminooxygenation of alkenes.

    PubMed

    Belding, Lee; Chemler, Sherry R; Dudding, Travis

    2013-10-18

    The origin of the enantioselectivity in the [Cu(R,R)-Ph-box](OTf)2-catalyzed intramolecular aminooxygenation of N-sulfonyl-2-allylanilines and 4-pentenylsulfonamides to afford chiral indolines and pyrrolidines, respectively, was investigated using density functional theory (DFT) calculations. The pyrrolidine-forming transition-state model for the major enantiomer involves a chairlike seven-membered cyclization transition state with a distorted square-planar copper center, while the transition-state model for the minor enantiomer was found to have a boatlike cyclization geometry having a distorted tetrahedral geometry about the copper center. Similar copper-geometry trends were observed in the chiral indoline-forming reactions. These models were found to be qualitatively consistent with experimental results and allow for rationalization of how substitution on the substrate backbone and N-sulfonyl substituent affect the level of enantioselectivity in these and related copper(II)-catalyzed enantioselective reactions. PMID:24032369

  17. 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.

  18. A Quantum Computational Semantics for Epistemic Logical Operators. Part II: Semantics

    NASA Astrophysics Data System (ADS)

    Beltrametti, Enrico; Dalla Chiara, Maria Luisa; Giuntini, Roberto; Leporini, Roberto; Sergioli, Giuseppe

    2014-10-01

    By using the abstract structures investigated in the first Part of this article, we develop a semantics for an epistemic language, which expresses sentences like "Alice knows that Bob does not understand that π is irrational". One is dealing with a holistic form of quantum computational semantics, where entanglement plays a fundamental role; thus, the meaning of a global expression determines the contextual meanings of its parts, but generally not the other way around. The epistemic situations represented in this semantics seem to reflect some characteristic limitations of the real processes of acquiring information. Since knowledge is not generally closed under logical consequence, the unpleasant phenomenon of logical omniscience is here avoided.

  19. 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.

  20. [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

  1. Photophysical and computational investigations of bis(phosphine) organoplatinum(II) metallacycles.

    PubMed

    Pollock, J Bryant; Cook, Timothy R; Stang, Peter J

    2012-06-27

    A series of endohedral and exohedral amine-functionalized ligands were synthesized and used in the construction of supramolecular D(2h) rhomboids and a D(6h) hexagon. These supramolecular polygons were obtained via self-assembly of 120° dipyridyl donors with 180° or 120° diplatinum precursors when combined in 1:1 ratios. Steady-state absorption and emission spectra were collected for each ligand and metallacycle. Density functional theory (DFT) and time-dependent DFT calculations were employed to probe the nature of the observed optical transitions for the rhomboids. The emissive properties of these bis(phosphine) organoplatinum metallacycles arise from ligand-centered transitions involving π-type molecular orbitals with modest contributions from metal-based atomic orbitals. The D(2h) rhomboid self-assembled from 2,6-bis(4-pyridylethynyl)aniline and a 60° organoplatinum(II) acceptor has a low-energy excited state in the visible region and emits above 500 nm, properties which greatly differ from those of the parent 2,6-bis(4-pyridylethynyl)aniline ligand. PMID:22691193

  2. 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.

  3. 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.

  4. Emergence of Template-and-Sequence-Directed (tsd) Syntheses: Ii. A Computer Simulation Model

    NASA Astrophysics Data System (ADS)

    Nir, Shlomo; Lahav, Noam

    1997-12-01

    The initiation of the bio-geochemical scenario described in Part I serves in the present work as the basis for computer modeling, where the central process of the simulation algorithm, i.e., peptide-catalyzed oligomeric growth, is based on mass action equations. The computer model starts with a minimal system in which catalyzed growth processes of proto-RNA templates and small peptides take place, starting from their building blocks. The emerging populations of random oligomers also include a very small fraction of proto-tRNAs and a small fraction of catalytic peptides. Using simplifying assumptions regarding catalyzed proto-RNA template-replication, as well as selectivity of certain molecules and processes, the proportion of proto-tRNA in the proto-RNA molecular population increases rapidly; it is followed by TSD peptide synthesis, based on an ad hoc genetic code and specific peptide catalysts allocated for this synthesis. Consequently, a feedback system is initiated in which TSD peptides involved in the relevant catalytic reactions of the TSD syntheses also start to accumulate. The initial sporadic formation of TSD peptides is thus replaced gradually by cycles of positive feedback and autocatalysis characterized by accumulation of catalytic peptides and Proto-tRNAs and TSD-Reaction-Takeover. The model system which can be considered a `toy model' can synthesize its templates and catalysts under a wide range of reaction parameters and initial concentrations, thus demonstrating a robustness which is essential for molecular evolution processes. The critical stage of the buildup of a molecular mechanism for the initiation of a minimal TSD reaction cycle has thus been described; because of the centrality of TSD reaction cycles in biology, it is assumed to be central also in the origin of life processes.

  5. Luminescent cyclometalated alkynylplatinum(II) complexes with a tridentate pyridine-based N-heterocyclic carbene ligand: synthesis, characterization, electrochemistry, photophysics, and computational studies.

    PubMed

    Leung, Sammual Yu-Lut; Lam, Elizabeth Suk-Hang; Lam, Wai Han; Wong, Keith Man-Chung; Wong, Wing-Tak; Yam, Vivian Wing-Wah

    2013-07-29

    A new class of luminescent alkynylplatinum(II) complexes with a tridentate pyridine-based N-heterocyclic carbene (2,6-bis(1-butylimidazol-2-ylidenyl)pyridine) ligand, [Pt(II)(C^N^C)(C≡CR)][PF6], and their chloroplatinum(II) precursor complex, [Pt(II)(C^N^C)Cl][PF6], have been synthesized and characterized. One of the alkynylplatinum(II) complexes has also been structurally characterized by X-ray crystallography. The electrochemistry, electronic absorption and luminescence properties of the complexes have been studied. Nanosecond transient absorption (TA) spectroscopy has also been performed to probe the nature of the excited state. The origin of the absorption and emission properties has been supported by computational studies. PMID:23788216

  6. 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.

  7. 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

  8. 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.

  9. 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

  10. 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.

  11. 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.

  12. 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.

  13. Cone-beam optical computed tomography for gel dosimetry II: imaging protocols

    NASA Astrophysics Data System (ADS)

    Olding, Tim; Schreiner, L. John

    2011-03-01

    This work develops imaging protocols for improved dose readout of a Fricke-xylenol orange-gelatin (FXG) gel-filled 1 L polyethylene terephthalate (PETE) jar dosimeter using a commercial VistaTM cone-beam optical computed tomography (CT) scanner from Modus Medical Devices Inc. (London, ON, Canada). To ensure good management of light source-detector stability, it was determined that (a) a minimum of 2 h warm-up time is necessary prior to dosimeter scanning, (b) the light source should be kept on until the completion of the last data scan except for the minimum amount of time required to acquire dark field images, and (c) the optional Vista software projection image normalization routine should be used in image reconstruction. The institution of dosimeter scan time and temperature control was strongly indicated from the experiments. A standard post-irradiation wait time of 30 min measured to within ±30 s was established to minimize the measurement uncertainties due to dosimeter development and diffusion. To alleviate thermochromic behavior leading to inaccurate dose readout, holding bath warm up and pre-scan temperature adjustment procedures were developed to control dosimeter temperature to within ±0.2 °C. The possibility of stray light minimizing protocols was also investigated and deemed to be unnecessary. The largest significant sources of stray light in the system were identified as being due to angled scatter from the dosimeter gelatin matrix and refraction from the jar wall interfaces. It was concluded that these phenomena would be better addressed through dosimeter modification and an inter-jar dose-to-attenuation calibration methodology, rather than by setting additional imaging protocols.

  14. 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.

  15. Experimental and computational studies on 4-[(3,5-dimethyl-1H-pyrazol-1-yl)methoxy]phthalonitrile and synthesis and spectroscopic characterization of its novel phthalocyanine magnesium(II) and tin(II) metal complexes.

    PubMed

    Akçay, Hakkı Türker; Bayrak, Rıza; Sahin, Ertan; Karaoğlu, Kaan; Demirbaş, Umit

    2013-10-01

    The molecular structure of the substituted phthalonitrile was analyzed crystallographically and compared with optimized geometric structure. The structural properties of the compound such as energy, vibrational frequency, ground state transitions, (1)H and (13)C NMR chemical shifts, NBO analysis and hyperpolarizability were computed by DFT (Density Functional Theory) method and compared with experimental results. The novel Mg(II) and Sn(II) phthalocyanines synthesized from the substituted phthalonitrile and their aggregation behaviors were investigated in different solvents and at different concentrations in DMSO.

  16. 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.

  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. Proteomics computational analyses suggest that hepatitis C virus E1 and pestivirus E2 envelope glycoproteins are truncated class II fusion proteins.

    PubMed

    Garry, Robert F; Dash, Srikanta

    2003-03-15

    Class II fusion proteins encoded by tick-borne encephalitis virus (TBEV), dengue virus, and Semliki Forest virus have a fusion peptide located at the end of a rod-like molecule comprised of three antiparallel beta sheet domains. Proteomics computational analyses suggest that hepatitis C virus (HCV) envelope glycoprotein E1 and pestivirus envelope glycoprotein E2 are truncated class II fusion proteins. Similarities were also detected between the receptor-binding portion of TBEV E and HCV E2, and between TBEV small membrane protein precursor prM and pestivirus E1. The proposed models of Flaviviridae envelope proteins can facilitate drug and vaccine development.

  19. Computed Tomography Evaluation of Craniomandibular Articulation in Class II Division 1 Malocclusion and Class I Normal Occlusion Subjects in North Indian Population

    PubMed Central

    Prabhat, K. C.; Kumar Verma, Sanjeev; Maheshwari, Sandhya; Ahmad, Ibne; Tariq, Mohd.

    2012-01-01

    Objective. The purpose of this study is to investigate the Craniomandibular articulation morphology and position of condyle in mandibular fossae in Angle's class I normal occlusion and Angle's class II division 1 malocclusion. Materials and Methods. The present study was conducted on 40 subjects with 20 subjects in each group, and the computed tomography images were obtained using spiral computed tomography technique. Each measurement was compared by two-factor analysis of variance (ANOVA) while changes in anterior and posterior joint spaces were done by paired t-test. Results. Statistically significant anterior positioning of condyle (P > 0.05) was observed in class I normal malocclusion, and it was significant only on right side in class II division 1 malocclusion. Conclusions. There was no difference found in the condylar process and joint morphology between right and left sides of both Angle's Class I normal occlusion and Angle's class II division 1 malocclusion. Evaluation of the position of the condyles in their respective mandibular fossae showed concentric position with a tendency towards anterior positioning for both right and left sides of the subjects with Angle's Class I normal occlusion as well as subjects with Angle's class II division 1 malocclusion. PMID:22957261

  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

    Jones, Peter M; George, Anthony M

    2016-03-15

    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.

  2. 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

  3. 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

  4. 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…

  5. 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.

  6. Effects of periodic boundary conditions on equilibrium properties of computer simulated fluids. II. Application to simple liquids

    NASA Astrophysics Data System (ADS)

    Pratt, Lawrence R.; Haan, Steven W.

    1981-02-01

    The theory of the previous paper is used to predict anomalous size effects observed for computer simulated liquid Ar. The theoretical results for the boundary condition induced anisotropy of two-particle correlations are found to be large, and in excellent agreement with the computer experimental data of Mandell for densities near the Ar triple point density. The agreement is less good at higher densities.

  7. Comparative photo-release of nitric oxide from isomers of substituted terpyridinenitrosylruthenium(II) complexes: experimental and computational investigations.

    PubMed

    Akl, Joëlle; Sasaki, Isabelle; Lacroix, Pascal G; Malfant, Isabelle; Mallet-Ladeira, Sonia; Vicendo, Patricia; Farfán, Norberto; Santillan, Rosa

    2014-09-01

    The 4'-(2-fluorenyl)-2,2':6',2''-terpyridine (FT) ligand and its cis(Cl,Cl)- and trans(Cl,Cl)-[Ru(II)(FT)Cl2(NO)](PF6) complexes have been synthesized. Both isomers were separated by HPLC and fully characterized by (1)H and (13)C NMR. The X-ray diffraction crystal structures were solved for FT (Pna21 space group, a = 34.960(4), b = 5.9306(7), c = 9.5911(10) Å), and trans(Cl,Cl)-[Ru(II)(FT)Cl2(NO)](PF6)·MeOH (P1[combining macron] space group, a = 10.3340(5), b = 13.0961(6), c = 13.2279(6) Å, α = 72.680(2), β = 70.488(2), γ = 67.090(2)°). Photo-release of NO˙ radicals occurs under irradiation at 405 nm, with a quantum yield of 0.31 and 0.10 for cis(Cl,Cl)-[Ru(II)(FT)Cl2(NO)](PF6) and trans(Cl,Cl)-[Ru(II)(FT)Cl2(NO)](PF6), respectively. This significant difference is likely due to the trans effect of Cl(-), which favors the photo-release. UV-visible spectroscopy and cyclic voltammetry indicate the formation of ruthenium(iii) species as photoproducts. A density functional theory (DFT) analysis provides a rationale for the understanding of the photo-physical properties, and allows relating the weakening of the Ru-NO bond, and finally the photo-dissociation, to HOMO → LUMO excitations.

  8. 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.

  9. 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.

  10. Volumetric changes in pharyngeal airway in Class II division 1 patients treated with Forsus-fixed functional appliance: A three-dimensional cone-beam computed tomography study

    PubMed Central

    Temani, Parul; Jain, Pradeep; Rathee, Pooja; Temani, Ruchira

    2016-01-01

    Objective: Recent years have witnessed a renewed interest to determine a quantifiable relationship between mandibular advancement performed with an orthodontic appliance and the resulting airway volume. The study was conducted to evaluate the volumetric changes in pharyngeal airway space using cone-beam computed tomography (CBCT) in Class II division 1 patients with retrognathic mandible treated by Forsus-fixed functional appliance and to compare them with their pretreatment findings. Materials and Methods: Thirty patients with Class II division 1 malocclusion of age group 10–17 years were selected randomly and evaluated for changes in pharyngeal airway volume with and without Forsus-fixed functional appliance. Patients in each group underwent CBCT scan of head and neck region at pretreatment stage and 6 months after the initial scan. Institutional approval for the project was obtained from the Ethical Committee. Volumetric changes of upper (oropharynx) and lower (hypopharynx) pharyngeal airways were measured on scanogram using computer software and intragroup comparisons were done. Results: There was a statistically significant increase in the volume of both hypopharynx and oropharynx and also total airway volume in patients treated with Forsus-fixed functional appliance. Three-dimensional reconstruction of the airway also demonstrates a considerable increase in pharyngeal airway space. Conclusion: Forsus-fixed functional appliance can be a promising appliance for improving pharyngeal airway volume in Class II division 1 patients with retrognathic mandible thus preventing obstructive sleep apnea and other respiratory problems in future. However, the long-term implications of this treatment modality need further consideration and a longer period of follow-up. PMID:27041897

  11. Computational Chemistry Methods for Predicting the Chiroptical Properties of Liquid Crystal Systems. II. Application to Chiral Azobenzenes

    SciTech Connect

    Marshall, K. L.; Noto, N.G.; Painter, G.; Tabiryan, N.

    2006-12-13

    Advances in computational chemistry hardware and software now make it possible to accurately model and predict physical properties (e.g., electronic spectra and chirality) in terms of hours or days instead of the weeks or months of intensive effort that were required only a few years ago.

  12. 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…

  13. 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…

  14. 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…

  15. Synthesis, structure determination, and spectroscopic/computational characterization of a series of Fe(II)-thiolate model complexes: implications for Fe-S bonding in superoxide reductases.

    PubMed

    Fiedler, Adam T; Halfen, Heather L; Halfen, Jason A; Brunold, Thomas C

    2005-02-16

    A combined synthetic/spectroscopic/computational approach has been employed to prepare and characterize a series of Fe(II)-thiolate complexes that model the square-pyramidal [Fe(II)(N(His))(4)(S(Cys))] structure of the reduced active site of superoxide reductases (SORs), a class of enzymes that detoxify superoxide in air-sensitive organisms. The high-spin (S = 2) Fe(II) complexes [(Me(4)cyclam)Fe(SC(6)H(4)-p-OMe)]OTf (2) and [FeL]PF(6) (3) (where Me(4)cyclam = 1,4,8,11-tetramethylcyclam and L is the pentadentate monoanion of 1-thioethyl-4,8,11-trimethylcyclam) were synthesized and subjected to structural, magnetic, and electrochemical characterization. X-ray crystallographic studies confirm that 2 and 3 possess an N(4)S donor set similar to that found for the SOR active site and reveal molecular geometries intermediate between square pyramidal and trigonal bipyramidal for both complexes. Electronic absorption, magnetic circular dichroism (MCD), and variable-temperature variable-field MCD (VTVH-MCD) spectroscopies were utilized, in conjunction with density functional theory (DFT) and semiemperical INDO/S-CI calculations, to probe the ground and excited states of complexes 2 and 3, as well as the previously reported Fe(II) SOR model [(L(8)py(2))Fe(SC(6)H(4)-p-Me)]BF(4) (1) (where L(8)py(2) is a tetradentate pyridyl-appended diazacyclooctane macrocycle). These studies allow for a detailed interpretation of the S-->Fe(II) charge transfer transitions observed in the absorption and MCD spectra of complexes 1-3 and provide significant insights into the nature of Fe(II)-S bonding in complexes with axial thiolate ligation. Of the three models investigated, complex 3 exhibits an absorption spectrum that is particularly similar to the one reported for the reduced SOR enzyme (SOR(red)), suggesting that this model accurately mimics key elements of the electronic structure of the enzyme active site; namely, highly covalent Fe-S pi- and sigma-interactions. These spectral

  16. 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

  17. 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.

  18. 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.

  19. 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

  20. Quantitative and Comparative Assessment of Learning in a Tongue-Operated Computer Input Device—Part II: Navigation Tasks

    PubMed Central

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

    2013-01-01

    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

  1. Mono and binuclear ruthenium(II) complexes containing 5-chlorothiophene-2-carboxylic acid ligands: Spectroscopic analysis and computational studies

    NASA Astrophysics Data System (ADS)

    Swarnalatha, Kalaiyar; Kamalesu, Subramaniam; Subramanian, Ramasamy

    2016-11-01

    New Ruthenium complexes I, II and III were synthesized using 5-chlorothiophene-2-carboxylic acid (5TPC), as ligand and the complexes were characterized by elemental analysis, FT-IR, 1H, 13C NMR, and mass spectroscopic techniques. Photophysical and electrochemical studies were carried out and the structures of the synthesized complex were optimized using density functional theory (DFT). The molecular geometry, the highest occupied molecular orbital (HOMO), the lowest unoccupied molecular orbital (LUMO) energies and Mulliken atomic charges of the molecules are determined at the B3LYP method and standard 6-311++G (d,p) basis set starting from optimized geometry. They possess excellent stabilities and their thermal decomposition temperatures are 185 °C, 180 °C and 200 °C respectively, indicating that the metal complexes are suitable for the fabrication processes of optoelectronic devices.

  2. The Computational Fluid Dynamics Rupture Challenge 2013--Phase II: Variability of Hemodynamic Simulations in Two Intracranial Aneurysms.

    PubMed

    Berg, Philipp; Roloff, Christoph; Beuing, Oliver; Voss, Samuel; Sugiyama, Shin-Ichiro; Aristokleous, Nicolas; Anayiotos, Andreas S; Ashton, Neil; Revell, Alistair; Bressloff, Neil W; Brown, Alistair G; Chung, Bong Jae; Cebral, Juan R; Copelli, Gabriele; Fu, Wenyu; Qiao, Aike; Geers, Arjan J; Hodis, Simona; Dragomir-Daescu, Dan; Nordahl, Emily; Bora Suzen, Yildirim; Owais Khan, Muhammad; Valen-Sendstad, Kristian; Kono, Kenichi; Menon, Prahlad G; Albal, Priti G; Mierka, Otto; Münster, Raphael; Morales, Hernán G; Bonnefous, Odile; Osman, Jan; Goubergrits, Leonid; Pallares, Jordi; Cito, Salvatore; Passalacqua, Alberto; Piskin, Senol; Pekkan, Kerem; Ramalho, Susana; Marques, Nelson; Sanchi, Stéphane; Schumacher, Kristopher R; Sturgeon, Jess; Švihlová, Helena; Hron, Jaroslav; Usera, Gabriel; Mendina, Mariana; Xiang, Jianping; Meng, Hui; Steinman, David A; Janiga, Gábor

    2015-12-01

    With the increased availability of computational resources, the past decade has seen a rise in the use of computational fluid dynamics (CFD) for medical applications. There has been an increase in the application of CFD to attempt to predict the rupture of intracranial aneurysms, however, while many hemodynamic parameters can be obtained from these computations, to date, no consistent methodology for the prediction of the rupture has been identified. One particular challenge to CFD is that many factors contribute to its accuracy; the mesh resolution and spatial/temporal discretization can alone contribute to a variation in accuracy. This failure to identify the importance of these factors and identify a methodology for the prediction of ruptures has limited the acceptance of CFD among physicians for rupture prediction. The International CFD Rupture Challenge 2013 seeks to comment on the sensitivity of these various CFD assumptions to predict the rupture by undertaking a comparison of the rupture and blood-flow predictions from a wide range of independent participants utilizing a range of CFD approaches. Twenty-six groups from 15 countries took part in the challenge. Participants were provided with surface models of two intracranial aneurysms and asked to carry out the corresponding hemodynamics simulations, free to choose their own mesh, solver, and temporal discretization. They were requested to submit velocity and pressure predictions along the centerline and on specified planes. The first phase of the challenge, described in a separate paper, was aimed at predicting which of the two aneurysms had previously ruptured and where the rupture site was located. The second phase, described in this paper, aims to assess the variability of the solutions and the sensitivity to the modeling assumptions. Participants were free to choose boundary conditions in the first phase, whereas they were prescribed in the second phase but all other CFD modeling parameters were not

  3. Probability distributions of molecular observables computed from Markov models. II. Uncertainties in observables and their time-evolution

    NASA Astrophysics Data System (ADS)

    Chodera, John D.; Noé, Frank

    2010-09-01

    Discrete-state Markov (or master equation) models provide a useful simplified representation for characterizing the long-time statistical evolution of biomolecules in a manner that allows direct comparison with experiments as well as the elucidation of mechanistic pathways for an inherently stochastic process. A vital part of meaningful comparison with experiment is the characterization of the statistical uncertainty in the predicted experimental measurement, which may take the form of an equilibrium measurement of some spectroscopic signal, the time-evolution of this signal following a perturbation, or the observation of some statistic (such as the correlation function) of the equilibrium dynamics of a single molecule. Without meaningful error bars (which arise from both approximation and statistical error), there is no way to determine whether the deviations between model and experiment are statistically meaningful. Previous work has demonstrated that a Bayesian method that enforces microscopic reversibility can be used to characterize the statistical component of correlated uncertainties in state-to-state transition probabilities (and functions thereof) for a model inferred from molecular simulation data. Here, we extend this approach to include the uncertainty in observables that are functions of molecular conformation (such as surrogate spectroscopic signals) characterizing each state, permitting the full statistical uncertainty in computed spectroscopic experiments to be assessed. We test the approach in a simple model system to demonstrate that the computed uncertainties provide a useful indicator of statistical variation, and then apply it to the computation of the fluorescence autocorrelation function measured for a dye-labeled peptide previously studied by both experiment and simulation.

  4. 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.

  5. 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.

  6. 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

  7. 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

  8. 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.

  9. 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

  10. 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.

  11. 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.

  12. 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.

  13. 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.

  14. Developing predictive approaches to characterize adaptive responses of the reproductive endocrine axis to aromatase inhibition: II. Computational modeling.

    PubMed

    Breen, Miyuki; Villeneuve, Daniel L; Ankley, Gerald T; Bencic, David C; Breen, Michael S; Watanabe, Karen H; Lloyd, Alun L; Conolly, Rory B

    2013-06-01

    Endocrine-disrupting chemicals can affect reproduction and development in humans and wildlife. We developed a computational model of the hypothalamic-pituitary-gonadal (HPG) axis in female fathead minnows to predict dose-response and time-course (DRTC) behaviors for endocrine effects of the aromatase inhibitor, fadrozole (FAD). The model describes adaptive responses to endocrine stress involving regulated secretion of a generic gonadotropin (LH/FSH) from the hypothalamic-pituitary complex. For model development, we used plasma 17β-estradiol (E2) concentrations and ovarian cytochrome P450 (CYP) 19A aromatase mRNA data from two time-course experiments, each of which included both an exposure and a depuration phase, and plasma E2 data from a third 4-day study. Model parameters were estimated using E2 concentrations for 0, 0.5, and 3 µg/l FAD exposure concentrations, and good fits to these data were obtained. The model accurately predicted CYP19A mRNA fold changes for controls and three FAD doses (0, 0.5, and 3 µg/l) and plasma E2 dose response from the 4-day study. Comparing the model-predicted DRTC with experimental data provided insight into how the feedback control mechanisms in the HPG axis mediate these changes: specifically, adaptive changes in plasma E2 levels occurring during exposure and "overshoot" occurring postexposure. This study demonstrates the value of mechanistic modeling to examine and predict dynamic behaviors in perturbed systems. As this work progresses, we will obtain a refined understanding of how adaptive responses within the vertebrate HPG axis affect DRTC behaviors for aromatase inhibitors and other types of endocrine-active chemicals and apply that knowledge in support of risk assessments.

  15. Structures of (001) twist boundaries in gold. II. Results obtained by x-ray diffraction and computer simulation

    SciTech Connect

    Majid, I.; Bristowe, P.D.; Balluffi, R.W. )

    1989-08-15

    Absolute grain-boundary structure factors, {vert bar}{ital F}{sub {ital b}}{vert bar}, were measured for a series of (001) twist boundaries in gold by the x-ray-diffraction method described in the preceding paper. The series included the {Sigma}113({theta}=7.6{degree}), {Sigma}25({theta}=16.3{degree}), {Sigma}13({theta}=22.6{degree}), {Sigma}17({theta}=28.1{degree}), and {Sigma}5({theta}=36.9{degree}) boundaries ({theta} being the twist angle). The atomistic structures and {vert bar}{ital F}{sub {ital b}}{vert bar}'s of these boundaries were also calculated by computer simulation using the embedded-atom model. The calculated atomic relaxations in the boundary cores consisted mainly of rotations around the {ital O} lattice elements, in agreement with previous work, and became monotonically weaker as {theta} increased. A considerable degree of consistency between measured and calculated {vert bar}{ital F}{sub {ital b}}{vert bar}'s was obtained for all five boundaries. The calculated results faithfully tracked large measured decreases in {vert bar}{ital F}{sub {ital b}}{vert bar} as {theta} increased. Considerable consistency was found between measured and calculated sets of {vert bar}{ital F}{sub {ital b}}{vert bar}'s for individual boundaries, particularly for {Sigma}113 and {Sigma}25, where the scattering was relatively strong. For the weakly scattering {Sigma}5 boundary, the observed {vert bar}{ital F}{sub {ital b}}{vert bar}'s led to a most probable structure with small displacements which closely resembled the calculated structure. For the intermediate {Sigma}13 and {Sigma}17 boundaries, the limited number of measured {vert bar}{ital F}{sub {ital b}}{vert bar}'s was reasonably consistent with calculated values. It was therefore concluded that the atomistic boundary structures calculated by the embedded-atom model were essentially correct.

  16. Tumor volume measurement error using computed tomography imaging in a phase II clinical trial in lung cancer.

    PubMed

    Henschke, Claudia I; Yankelevitz, David F; Yip, Rowena; Archer, Venice; Zahlmann, Gudrun; Krishnan, Karthik; Helba, Brian; Avila, Ricardo

    2016-07-01

    To address the error introduced by computed tomography (CT) scanners when assessing volume and unidimensional measurement of solid tumors, we scanned a precision manufactured pocket phantom simultaneously with patients enrolled in a lung cancer clinical trial. Dedicated software quantified bias and random error in the [Formula: see text], and [Formula: see text] dimensions of a Teflon sphere and also quantified response evaluation criteria in solid tumors and volume measurements using both constant and adaptive thresholding. We found that underestimation bias was essentially the same for [Formula: see text], and [Formula: see text] dimensions using constant thresholding and had similar values for adaptive thresholding. The random error of these length measurements as measured by the standard deviation and coefficient of variation was 0.10 mm (0.65), 0.11 mm (0.71), and 0.59 mm (3.75) for constant thresholding and 0.08 mm (0.51), 0.09 mm (0.56), and 0.58 mm (3.68) for adaptive thresholding, respectively. For random error, however, [Formula: see text] lengths had at least a fivefold higher standard deviation and coefficient of variation than [Formula: see text] and [Formula: see text]. Observed [Formula: see text]-dimension error was especially high for some 8 and 16 slice CT models. Error in CT image formation, in particular, for models with low numbers of detector rows, may be large enough to be misinterpreted as representing either treatment response or disease progression.

  17. Tumor volume measurement error using computed tomography imaging in a phase II clinical trial in lung cancer.

    PubMed

    Henschke, Claudia I; Yankelevitz, David F; Yip, Rowena; Archer, Venice; Zahlmann, Gudrun; Krishnan, Karthik; Helba, Brian; Avila, Ricardo

    2016-07-01

    To address the error introduced by computed tomography (CT) scanners when assessing volume and unidimensional measurement of solid tumors, we scanned a precision manufactured pocket phantom simultaneously with patients enrolled in a lung cancer clinical trial. Dedicated software quantified bias and random error in the [Formula: see text], and [Formula: see text] dimensions of a Teflon sphere and also quantified response evaluation criteria in solid tumors and volume measurements using both constant and adaptive thresholding. We found that underestimation bias was essentially the same for [Formula: see text], and [Formula: see text] dimensions using constant thresholding and had similar values for adaptive thresholding. The random error of these length measurements as measured by the standard deviation and coefficient of variation was 0.10 mm (0.65), 0.11 mm (0.71), and 0.59 mm (3.75) for constant thresholding and 0.08 mm (0.51), 0.09 mm (0.56), and 0.58 mm (3.68) for adaptive thresholding, respectively. For random error, however, [Formula: see text] lengths had at least a fivefold higher standard deviation and coefficient of variation than [Formula: see text] and [Formula: see text]. Observed [Formula: see text]-dimension error was especially high for some 8 and 16 slice CT models. Error in CT image formation, in particular, for models with low numbers of detector rows, may be large enough to be misinterpreted as representing either treatment response or disease progression. PMID:27660808

  18. 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.

  19. Handling of electronic absorption spectra with a desk-top computer-II: calculation of stability constants from spectrophotometric titrations.

    PubMed

    Zuberbühler, A D; Kaden, T A

    1979-12-01

    A fully automatic system for combined spectrophotometric and pH titrations was described in Part I. Its performance in the titration of weak acids and metal complexes is discussed, along with a computer program for numerical treatment of the data, based on Marquardt's modification of the Newton-Gauss non-linear least-squares method. The deprotonation of p-nitrophenol at concentrations of 4 x 10(-5) and 4 x 10(-6)M was studied in order to test the sensitivity. Results identical within the reproducibility of the pH-meter were obtained: pK(H) = 7.00 +/- 0.01 and 7.02 +/- 0.01, respectively. Three complexation reactions were studied: (1) the interaction of SCN(-) with the Co(2+) complex of 1,4,8,11-tetramethyl-1,4,8,11-tetra-azacyclotetradecane (TMC); five independent experiments gave pK [CoTMC (SCN)(+) right harpoon over left harpoon CoTMC(2+) + SCN(-)] = 3.099 +/- 0.003: (2) the deprotonation of the Cu(2+) complex of 3,7-diazanonanediamide (DANA); five experiments gave pK (CuDANA(2+) right harpoon over left harpoon CuDANAH(+)(-1) + H(+)) = 7.14 +/- 0.01 and pK (CuDANAH(+)(-1) right harpoon over left harpoon CuDANAH(-2) + H(+)) = 8.38 +/- 0.01: (3) for the reaction of Cu(2+) with 1,3,7-triazacyclodecane (L), data from different ligand: metal ratios had to be combined to obtain pK (CuL(2+) right harpoon over left harpoon Cu(2+) + L) = 16.19 +/- 0.01, pK (CuL(2+)(2) right harpoon over left harpoon CuL(2+) + L) = 10.30 +/- 0.01, and pK (Cu(2)L(2) (OH)(2+)(2) right harpoon over left harpoon 2 CuL(2+) + 2 OH(-)) = 14.58 +/- 0.03. Titration curves with a total change in absorbance of as little as 0.03 units could be analysed satisfactorily, extending considerably the useful range of concentrations for spectrophotometric titrations. In combined spectrophotometric/pH titrations the accuracy of the glass electrode is normally the limiting factor. Other equilibrium constants can easily be reproduced with standard errors of less than 0.01 log unit.

  20. 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.

  1. 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.

  2. A comparative study between semi-empirical oscillator strength parametrization and relativistic Hartree-Fock methods for computing the radiative parameters in Zr II spectrum

    NASA Astrophysics Data System (ADS)

    Quinet, P.; Bouazza, S.; Palmeri, P.

    2015-10-01

    In the present work, we compare the radiative transition rates computed by two different semi-empirical approaches, based on a parametrization of the oscillator strengths and on a pseudo-relativistic Hartree-Fock model including core-polarization effects, for spectral lines in singly ionized zirconium. A detailed comparison with available experimental results is also reported and an overall good agreement is observed between all sets of data allowing us to provide new reliable oscillator strengths for a large amount of Zr II lines in the wavelength region from 1616 to 14746 Å. Moreover, we give radial integral values of the main atomic transitions deduced in this study: <4d25p|r1|4d25s>=-3.1522 (0.0161), <4d25p|r1|4d3>=1.7605 (0.0107), <4d25p|r1|4d26s>=-1.481 (0.794) and<4d25p|r1|4d25d>=2.289 (0.014).

  3. Computer Assistance in Information Work. Part I: Conceptual Framework for Improving the Computer/User Interface in Information Work. Part II: Catalog of Acceleration, Augmentation, and Delegation Functions in Information Work.

    ERIC Educational Resources Information Center

    Paisley, William; Butler, Matilda

    This study of the computer/user interface investigated the role of the computer in performing information tasks that users now perform without computer assistance. Users' perceptual/cognitive processes are to be accelerated or augmented by the computer; a long term goal is to delegate information tasks entirely to the computer. Cybernetic and…

  4. 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.

  5. Spectroscopic and computational studies of a mu-eta(2):eta(2)-disulfido-bridged dinickel(II) species, [{(PhTt(tBu))Ni}(2)(mu-eta(2):eta(2)-S(2))]: comparison of side-on disulfido and peroxo bonding in (Ni(II))(2) and (Cu(II))(2) species.

    PubMed

    Van Heuvelen, Katherine M; Cho, Jaeheung; Riordan, Charles G; Brunold, Thomas C

    2010-04-01

    In this study, a combined spectroscopic and computational approach has been employed to generate a detailed description of the electronic structure of a binuclear side-on disulfido (Ni(II))(2) complex, [{(PhTt(tBu))Ni}(2)(mu-eta(2):eta(2)-S(2))] (1, where PhTt(tBu) = phenyltris[(tert-butylthio)methyl]borate). The disulfido-to-Ni(II) charge-transfer transitions that dominate the electronic absorption spectrum have been assigned on the basis of time-dependent density functional theory (DFT) calculations. Resonance Raman spectroscopic studies of 1 have revealed that the S-S stretching mode occurs at 446 cm(-1), indicating that the S-S bond is weaker in 1 than in the analogous mu-eta(2):eta(2)-S(2) dicopper species. DFT computational data indicate that the steric bulk of PhTt(tBu) stabilize the side-on core enough to prevent its conversion to the electronically preferred bis(mu-sulfido) (Ni(III))(2) structure. Hence, 1 provides an interesting contrast to its O(2)-derived analogue, [{(PhTt(tBu))Ni}(2)(mu-O)(2)], which was shown previously to assume a bis(mu-oxo) (Ni(III))(2) "diamond core". By a comparison of 1 to analogous disulfidodicopper and peroxodinickel species, new insight has been obtained into the roles that the metal centers, bridging ligands, and supporting ligands play in determining the core structures and electronic properties of these dimers. PMID:20199100

  6. 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.

  7. 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

  8. 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…

  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. 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.

  11. Advantages of contrast-enhanced ultrasonography over computed tomography for the detection of persistent type II endoleak after embolization: A case report.

    PubMed

    Cury, Maysa Heineck; Cury, Marcus Vinícius Martins; Godoy, Marcos Roberto; Matielo, Marcelo Fernando

    2016-10-01

    The aim of this case report is to describe the use of contrast-enhanced ultrasonography in the detection of a type II endoleak after prior embolization with Onyx. A 74-year-old male patient with hypertension previously underwent endovascular repair of a 7.1-cm infrarenal aortic aneurysm. CT angiography surveillance revealed a type II endoleak associated with aneurysm sac expansion. Selective transarterial embolization of the endoleak was performed, but it was not possible to detect the persistent endoleak using CT angiography because of image artifacts caused by Onyx. Contrast-enhanced ultrasonography enabled us to detect the persistent endoleak in this patient. © 2016 Wiley Periodicals, Inc. J Clin Ultrasound 44:522-526, 2016. PMID:27030059

  12. 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

  13. 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.

  14. 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

  15. Summer Institute to Train Data Processing Teachers for the New Oklahoma State-Wide Computer Science System, Phase II. Final Report.

    ERIC Educational Resources Information Center

    Tuttle, Francis

    Twenty-three instructors participated in an 8-week summer institute to develop their technical competency to teach the second year of a 2-year Technical Education Computer Science Program. Instructional material covered the following areas: (1) compiler languages and systems design, (2) cost studies, (3) business organization, (4) advanced…

  16. Individual Differences and Learner Control II: Investigation of Control Over Pictorial Mediators in Computer-Assisted Instruction. AFHRL-TR-74-30. Final Report.

    ERIC Educational Resources Information Center

    Judd, Wilson A.; And Others

    The reported research was designed to investigate the impact of learner control on performance and anxiety in a computer assisted instruction task. This, the third phase of a project, substituted pictorial mediators for mnemonic devices as the facilitating variable in an instruction program on edible plants. Four experimental groups were formed…

  17. 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…

  18. 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)

  19. 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...

  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. 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.

  2. 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

  3. 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.

  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. Crystallographic and Computational Studies of a Class II MHC Complex with a Nonconforming Peptide: HLA-DRA/DRB3*0101

    NASA Astrophysics Data System (ADS)

    Parry, Christian S.; Gorski, Jack; Stern, Lawrence J.

    2003-03-01

    The stable binding of processed foreign peptide to a class II major histocompatibility (MHC) molecule and subsequent presentation to a T cell receptor is a central event in immune recognition and regulation. Polymorphic residues on the floor of the peptide binding site form pockets that anchor peptide side chains. These and other residues in the helical wall of the groove determine the specificity of each allele and define a motif. Allele specific motifs allow the prediction of epitopes from the sequence of pathogens. There are, however, known epitopes that do not satisfy these motifs: anchor motifs are not adequate for predicting epitopes as there are apparently major and minor motifs. We present crystallographic studies into the nature of the interactions that govern the binding of these so called nonconforming peptides. We would like to understand the role of the P10 pocket and find out whether the peptides that do not obey the consensus anchor motif bind in the canonical conformation observed in in prior structures of class II MHC-peptide complexes. HLA-DRB3*0101 complexed with peptide crystallized in unit cell 92.10 x 92.10 x 248.30 (90, 90, 90), P41212, and the diffraction data is reliable to 2.2ÅWe are complementing our studies with dynamical long time simulations to answer these questions, particularly the interplay of the anchor motifs in peptide binding, the range of protein and ligand conformations, and water hydration structures.

  6. 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.

  7. 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)

  8. Nuclear blast response computer program. Volume II. Doublet-lattice and piston theory aerodynamics. Final report, May 1975-June 1977. [VIBRA-6 code

    SciTech Connect

    Giesing, J.P.; Kalman, T.P.; Rodden, W.P.; Croxen, H.H.; McGrew, J.A.

    1981-08-01

    The VIBRA-6 computer program is a digital computer program developed to deter the response of aircraft to nuclear explosions when flying at subsonic speeds. It is similar to the VIBRA-4 program but uses the latest Doublet-Lattice Method for obtaining subsonic aerodynamic forces for arbitrary lifting surface-body configurations. The Doublet-Lattice procedure has been extended to account for the moving blast wave by considering it as a traveling gust. The nuclear blast representation remains the same as that used in the VIBRA-4 program but the method of solution of the equations of motion has been changed from that of numerical integration of quasi-steady equations of motion to a Fourier transform procedure to move from frequency domain solutions to time history solutions. The concept of dynamic core has been introduced to the program thus removing any restrictions on the size of the aircraft idealization which can be analyzed.

  9. Aerodynamic analysis of a horizontal axis wind turbine by use of helical vortex theory. Volume II. Computer program users manual. (Final report). [VORTEX

    SciTech Connect

    Keith, T.G. Jr.; Afjeh, A.A.; Jeng, D.R.; White, J.A.

    1985-04-01

    A description of a computer program entitled VORTEX that may be used to determine the aerodynamic performance of horizontal axis wind turbines is given. The computer code implements a vortex method from finite span wing theory and determines the induced velocity at the rotor disk by integrating the Biot-Savart law. It is assumed that the trailing helical vortex filaments form a wake of constant diameter (the rigid wave assumption) and travel downstream at the free stream velocity. The program can handle rotors having any number of blades which may be arbitrarily shaped and twisted. Many numerical details associated with the program are presented. A complete listing of the program is provided and all program variables are defined. An example problem illustrating input and output characteristics is solved.

  10. Accounting for polarization cost when using fixed charge force fields. II. Method and application for computing effect of polarization cost on free energy of hydration.

    PubMed

    Swope, William C; Horn, Hans W; Rice, Julia E

    2010-07-01

    Polarization cost is the energy needed to distort the wave function of a molecule from one appropriate to the gas phase to one appropriate for some condensed phase. Although it is not currently standard practice, polarization cost should be considered when deriving improved fixed charge force fields based on fits to certain types of experimental data and when using such force fields to compute observables that involve changes in molecular polarization. Building on earlier work, we present mathematical expressions and a method to estimate the effect of polarization cost on free energy and enthalpy implied by a charge model meant to represent a solvated state. The charge model can be any combination of point charges, higher-order multipoles, or even distributed charge densities, as long as they do not change in response to environment. The method is illustrated by computing the effect of polarization cost on free energies of hydration for the neutral amino acid side chain analogues as predicted using two popular fixed charge force fields and one based on electron densities computed using quantum chemistry techniques that employ an implicit model to represent aqueous solvent. From comparison of the computed and experimental hydration free energies, we find that two commonly used force fields are too underpolarized in their description of the solute-water interaction. On the other hand, a charge model based on the charge density from a hybrid density functional calculation that used an implicit model for aqueous solvent performs well for hydration free energies of these molecules after the correction for dipole polarization is applied. As such, an improved description of the density (e.g., B3LYP, MP2) in conjunction with an implicit solvent (e.g., PCM) or explicit solvent (e.g., QM/MM) approach may offer promise as a starting point for the development of improved fixed charge models for force fields.

  11. The development of a new method of cephalometric and study cast mensuration with a computer controlled, video image capture system. Part II: Study cast mensuration.

    PubMed

    Lowey, M N

    1993-11-01

    A computerized system for mensuration of dental casts, developed at the Royal Berkshire Hospital in Reading was tested against a conventional manual method and a computer controlled reflex microscope. Systematic errors, calibration, and handling aspects are discussed. Results showed that the computerized system provided data which while statistically different, were clinically comparable with the same measurements carried out using conventional manual or digitizing techniques. The results indicated that future research is required with respect to object illumination for all indirect techniques.

  12. 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.

  13. 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.

  14. 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.

  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. Performance simulation of a combustion engine charged by a variable geometry turbocharger. I - Prerequirements, boundary conditions and model development. II - Simulation algorithm, computed results

    NASA Astrophysics Data System (ADS)

    Malobabic, M.; Buttschardt, W.; Rautenberg, M.

    The paper presents a theoretical derivation of the relationship between a variable geometry turbocharger and the combustion engine, using simplified boundary conditions and model restraints and taking into account the combustion process itself as well as the nonadiabatic operating conditions for the turbine and the compressor. The simulation algorithm is described, and the results computed using this algorithm are compared with measurements performed on a test engine in combination with a controllable turbocharger with adjustable turbine inlet guide vanes. In addition, the results of theoretical parameter studies are presented, which include the simulation of a given turbocharger with variable geometry in combination with different sized combustion engines and the simulation of different sized variable-geometry turbochargers in combination with a given combustion engine.

  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.

  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. Computers in Fundamental Mathematics.

    ERIC Educational Resources Information Center

    New York City Board of Education, Brooklyn, NY. Div. of Computer Information Services.

    This manual provides a resource for mathematics teachers who wish to take advantage of the extensive library of computer software materials available to expand and strengthen classroom instruction. Classroom management procedures, software duplication guidelines, copying procedures of diskettes for MS DOS and Apple II computers, and methods for…

  1. 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.

  2. The extent of ligament injury and its influence on pelvic stability following type II anteroposterior compression pelvic injuries--A computer study to gain insight into open book trauma.

    PubMed

    Böhme, Jörg; Lingslebe, Uwe; Steinke, Hanno; Werner, Michael; Slowik, Volker; Josten, Christoph; Hammer, Niels

    2014-07-01

    Surgical stabilization of the pelvis following type II anteroposterior compression pelvic injuries (APCII) is based on the assumption that the anterior sacroiliac, sacrospinous, and sacrotuberous ligaments disrupt simultaneously. Recent data on the ligaments contradict this concept. We aimed at determining the mechanisms of ligament failure in APCII computationally. In an individual osteoligamentous computer model of the pelvis, ligament load, and strain were observed for the two-leg stance, APCII with 100-mm symphyseal widening and for two-leg stance with APCII-related ligament failure, and validated with body donors. The anterior sacroiliac and sacrotuberous ligaments had the greatest load with 80% and 17% of the total load, respectively. APCII causes partial failure of the anterior sacroiliac ligament and the pelvis to become horizontally instable. The other ligaments remained intact. The sacrospinous ligament was negligibly loaded but stabilized the pelvis vertically. The interosseous sacroiliac and sacrotuberous ligaments are likely responsible for reducing the symphysis and might serve as an indicator of vertical stability. The sacrospinous ligament appears to be of minor significance in APCII but plays an important role in vertical stabilization. Further research is necessary to determine the influence of alterations in ligament and bone material properties.

  3. [Multiplane postmortem cerebral computed angiotomography--Part II. Normal anatomy of cerebral vessels on the modified coronal, Towne and semisagittal planes].

    PubMed

    Yamamoto, Y; Satoh, T; Asari, S; Sadamoto, K

    1982-06-01

    In order to obtain a detailed knowledge of the cerebral vasculature on computed tomographic (CT) images, multiplane CT scannings on the axial, coronal, Towne and sagittal planes are required. Previous reports have concerned only the axial CT images of the cerebral vasculature, and no mention has been made about the vasculature on the coronal, Towne or sagittal images. This paper concerns the normal anatomy of the cerebral vessels on the modified coronal, Towne (half-axial) and semisagittal CT planes using 9 fresh cadavers. They received postmortem injection of contrast agents and were scanned by GE-CT/T 8800 as mentioned in Part I. Scanning planes were the modified 50-60 degrees coronal, Towne (40-45 degrees off the canthomeatal line), and the semisagittal (45 degrees toward the sagittal plane). The main vascular structures visualized on the modified coronal CT plane resembled the antero-posterior view of the carotid angiogram, and they were as follows: internal carotid arteries (supra-clinoid portion), posterior communicating arteries, anterior choroidal arteries, anterior cerebral arteries (horizontal and ascending portions, pericallosal and callosomarginal arteries and other cortical branches), middle cerebral arteries (horizontal, insular, opercular and terminal portions with identification of the angiographic Sylvian point), lenticulostriate arteries, posterior cerebral arteries, basal vein of Rosenthal (BVR), internal cerebral veins (ICV), subependymal veins which drain into BVR and ICV, choroid veins, vein of Galen, and venous sinuses. As for the demonstration of the lenticulostriate arteries or the Moyamoya vessels in clinical cases, the modified coronal plane is preferred to the axial one. On Towne plane, the vertebro-basilar arteries and the ascending portion of anterior cerebral artery were demonstrated as linear densities, which were demonstrated as spotty densities on the axial plane. On the semisagittal plane, the median or paramedian vasculatures of

  4. 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

  5. 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.

  6. 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.

  7. Scalable Evaluation of Polarization Energy and Associated Forces in Polarizable Molecular Dynamics: II.Towards Massively Parallel Computations using Smooth Particle Mesh Ewald

    PubMed Central

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

    2015-01-01

    In this paper, we present a scalable and efficient 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-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 for a polarizable model making 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 non-optimized, sequential implementations giving new directions for polarizable molecular dynamics in periodic boundary conditions using massively parallel implementations. PMID:26512230

  8. 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.

  9. 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.

  10. Biophysical probing of the binding properties of a Cu(II) complex with G-quadruplex DNA: an experimental and computational study.

    PubMed

    Housaindokht, Mohammad Reza; Verdian-Doghaei, Asma

    2016-02-01

    Telomerase inhibition through G-quadruplex stabilization by small molecules is of great interest as a novel anticancer therapeutic strategy. Here, we show that newly synthesized Cu-complex binds to G-quadruplex DNA and induces changes in its stability. This biophysical interaction was investigated in vitro using spectroscopic, voltammetric and computational techniques. The binding constant for this complex to G-quadruplex using spectroscopic and electrochemical methods is in the order of 10(5) . The binding stoichiometry was investigated using spectroscopic techniques and corresponded to a ratio of 1: 1. Fluorescence titration results reveal that Cu-complex is quenched in the presence of G-quadruplex DNA. Analysis of the fluorescence emission at different temperatures shows that ΔH° > 0, ΔS° > 0 and ΔG° < 0, and indicates that hydrophobic interactions played a major role in the binding processes. MD simulation results suggested that this ligand could stabilize the G-quadruplex structure. An optimized docked model of the G-quadruplex-ligand mixture confirmed the experimental results. Based on the results, we conclude that Cu-complex as an anticancer candidate can bind and stabilize the G-quadruplex DNA structure.

  11. 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: .

  12. Theoretical characterization of the potential energy surface for H + N2 yields HN2. II - Computed points to define a global potential

    NASA Technical Reports Server (NTRS)

    Walch, Stephen P.

    1990-01-01

    A previous calculation for H + N2 (Walch et al., 1989) focused on the minimum energy path (MEP) region of the potential energy surface and on estimates of the lifetime of the HN2 species. In this paper, energies computed at geometries selected to permit a global representation of the potential energy surface (PES) are reported. As in the previous work, the calculations were performed using the complete active space self-consistent field/externally contracted configuration interaction method. The surface was characterized using the same basis set as in the previous paper except that an improved contraction of the H s-basis is used. Calculations with a larger basis set were carried out along an approximate MEP obtained with the smaller basis set. The new PES exhibits a sharp curvature, which was not present in the previous calculations, and has a slightly narrower and smaller barrier to dissociation. Saddle points for H atom exchange via collinear and T shaped HN2 complexes are also reported.

  13. 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

  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. 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.

  16. 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

  17. 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

  18. Tyrosinaemia II.

    PubMed

    Colditz, P B; Yu, J S; Billson, F A; Rogers, M; Molloy, H F; O'Halloran, M; Wilcken, B

    1984-08-18

    Four cases of tyrosinaemia type II (Richner-Hanhart syndrome) are reported. This syndrome consists of corneal erosions, palmar and plantar hyperkeratoses, and sometimes mental retardation. Presentation with photophobia and dendritic corneal ulceration or circumscribed palmoplantar keratoderma should alert the physician to the possible diagnosis of tyrosinaemia II. Early diagnosis is important, as the clinical picture can be modified by dietary restriction.

  19. 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.

  20. Computer Graphics. Curriculum Guide for Technology Education.

    ERIC Educational Resources Information Center

    Craft, Clyde O.

    This curriculum guide for a 1-quarter or 1-semester course in computer graphics is designed to be used with Apple II computers. Some of the topics covered include the following: computer graphics terminology and applications, operating Apple computers, graphics programming in BASIC using various programs and commands, computer graphics painting,…

  1. Photosystem II

    ScienceCinema

    James Barber

    2016-07-12

    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."

  2. 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...

  3. 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...

  4. 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)

  5. A combined computational and experimental study on DNA-photocleavage of Ru(II) polypyridyl complexes [Ru(bpy)2(L)]2+ (L = pip, o-mopip and p-mopip).

    PubMed

    Xu, Lian-Cai; Shi, Shuo; Li, Jun; Liao, Si-Yan; Zheng, Kang-Cheng; Ji, Liang-Nian

    2008-01-14

    A combined computational and experimental study on DNA-photocleavage by Ru(II) polypyridyl complexes [Ru(bpy)2(L)]2+ 1-3 (bpy = 2,2-bipyridine; L: pip = 2-phenylimidazo[4,5-f]1,10-phenanthroline, o-mopip = 2-(2-methoxyphenyl)imidazo[4,5-f]1,10-phenanthroline and p-mopip = 2-(4-methoxyphenyl)imidazo[4,5-f]1,10-phenanthroline) has been carried out. The DNA-photocleavage behavior of these complexes was comparably measured by the gel electrophoresis experiments. The experimental results show that they can induce considerable DNA-photocleavage, and have different DNA-photocleavage efficiencies (phi) following the order phi (1) < phi (2) < phi (3). In order to understand their DNA-photocleavage mechanism and trend, the theoretical studies on the geometric and electronic structures of these complexes in the ground state (S0), the first singlet excited state (S1) and triplet excited states (T1), have been carried out using the density functional theory (DFT/TD-DFT), Hartree-Fock (HF) and configuration interaction singles (CIS) methods. In particular, the reduction potentials (E*red) of the excited complexes in aqueous solution, which seem to be closely responsible for the DNA-photocleavage behavior, were calculated to be 0.966 V (vs. SCE) for complex , 1.024 V (vs. SCE) for complex and 1.030 V (vs. SCE) for complex , respectively. Such computational results show that the reduction potentials of the excited complexes reach the theoretical range for oxidizing some DNA-bases, and follow the order E*red (1) < E*red (2) < E*red (3). Therefore, here, in addition to the general theoretical explanation of their DNA-photocleavage mechanism according to our recent report, a further explanation on the trend of their DNA-photocleavage efficiencies, i.e., phi (1) < phi (2) < phi (3), was reasonably carried out, on the basis of the calculated electrochemical properties in the excited states as well as general photochemical insights. PMID:18097496

  6. 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 .   ...

  7. 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)

  8. 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.

  9. BORE II

    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

  10. 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.

  11. 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.

  12. 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

  13. 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.

  14. 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.

  15. Computers and Computer Cultures.

    ERIC Educational Resources Information Center

    Papert, Seymour

    1981-01-01

    Instruction using computers is viewed as different from most other approaches to education, by allowing more than right or wrong answers, by providing models for systematic procedures, by shifting the boundary between formal and concrete processes, and by influencing the development of thinking in many new ways. (MP)

  16. 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.

  17. 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.).

  18. 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.

  19. Quantum computational webs

    SciTech Connect

    Gross, D.; Eisert, J.

    2010-10-15

    We discuss the notion of quantum computational webs: These are quantum states universal for measurement-based computation, which can be built up from a collection of simple primitives. The primitive elements--reminiscent of building blocks in a construction kit--are (i) one-dimensional states (computational quantum wires) with the power to process one logical qubit and (ii) suitable couplings, which connect the wires to a computationally universal web. All elements are preparable by nearest-neighbor interactions in a single pass, of the kind accessible in a number of physical architectures. We provide a complete classification of qubit wires, a physically well-motivated class of universal resources that can be fully understood. Finally, we sketch possible realizations in superlattices and explore the power of coupling mechanisms based on Ising or exchange interactions.

  20. 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…

  1. Cooling Computers.

    ERIC Educational Resources Information Center

    Birken, Marvin N.

    1967-01-01

    Numerous decisions must be made in the design of computer air conditioning, each determined by a combination of economics, physical, and esthetic characteristics, and computer requirements. Several computer air conditioning systems are analyzed--(1) underfloor supply and overhead return, (2) underfloor plenum and overhead supply with computer unit…

  2. 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.…

  3. Proposed MIDAS II processing array

    SciTech Connect

    Meng, J.

    1982-03-01

    MIDAS (Modular Interactive Data Analysis System) is a ganged processor scheme used to interactively process large data bases occurring as a finite sequence of similar events. The existing device uses a system of eight ganged minicomputer central processor boards servicing a rotating group of 16 memory blocks. A proposal for MIDAS II, the successor to MIDAS, is to use a much larger number of ganged processors, one per memory block, avoiding the necessity of switching memories from processor to processor. To be economic, MIDAS II must use a small, relatively fast and inexpensive microprocessor, such as the TMS 9995. This paper analyzes the use of the TMS 9995 applied to the MIDAS II processing array, emphasizing computational, architectural and physical characteristics which make the use of the TMS 9995 attractive for this application.

  4. RTNS-II: present status

    SciTech Connect

    Heikkinen, D.W.; Logan, C.M.

    1980-10-01

    The present status of the RTNS-II facility is described and typical operating parameters are given. A brief discussion is given of the methods used in production of the TiT/sub 2/ targets as well as their performance and tritium handling at RTNS-II. The various types of non-interactive beam diagnostics presently in use at the neutron sources are outlined. The on-line computer system which provides a time history of an irradiation and records target performance is described. Examples are listed of several representative experimental programs which have been carried out thus far at RTNS-II. These include both active and passive experiments. Finally, several of the major improvements to the facility made since the beginning of the experimental program are given.

  5. Effects of Mg II and Ca II ionization on ab-initio solar chromosphere models

    NASA Technical Reports Server (NTRS)

    Rammacher, W.; Cuntz, M.

    1991-01-01

    Acoustically heated solar chromosphere models are computed considering radiation damping by (non-LTE) emission from H(-) and by Mg II and Ca II emission lines. The radiative transfer equations for the Mg II k and Ca II K emission lines are solved using the core-saturation method with complete redistribution. The Mg II k and Ca II K cooling rates are compared with the VAL model C. Several substantial improvements over the work of Ulmschneider et al. (1987) are included. It is found that the rapid temperature rises caused by the ionization of Mg II are not formed in the middle chromosphere, but occur at larger atmospheric heights. These models represent the temperature structure of the 'real' solar chromosphere much better. This result is a major precondition for the study of ab-initio models for solar flux tubes based on MHD wave propagation and also for ab-initio models for the solar transition layer.

  6. 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.

  7. 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

  8. 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.

  9. 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)

  10. 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, ...

  11. Female Computer

    NASA Technical Reports Server (NTRS)

    1964-01-01

    Melba Roy heads the group of NASA mathematicians, known as 'computers,' who track the Echo satellites. Roy's computations help produce the orbital element timetables by which millions can view the satellite from Earth as it passes overhead.

  12. 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.

  13. Quantum computing

    PubMed Central

    Li, Shu-Shen; Long, Gui-Lu; Bai, Feng-Shan; Feng, Song-Lin; Zheng, Hou-Zhi

    2001-01-01

    Quantum computing is a quickly growing research field. This article introduces the basic concepts of quantum computing, recent developments in quantum searching, and decoherence in a possible quantum dot realization. PMID:11562459

  14. Computer Algebra.

    ERIC Educational Resources Information Center

    Pavelle, Richard; And Others

    1981-01-01

    Describes the nature and use of computer algebra and its applications to various physical sciences. Includes diagrams illustrating, among others, a computer algebra system and flow chart of operation of the Euclidean algorithm. (SK)

  15. Computer Ease.

    ERIC Educational Resources Information Center

    Drenning, Susan; Getz, Lou

    1992-01-01

    Computer Ease is an intergenerational program designed to put an Ohio elementary school's computer lab, software library, staff, and students at the disposal of older adults desiring to become computer literate. Three 90-minute instructional sessions allow seniors to experience 1-to-1 high-tech instruction by enthusiastic, nonthreatening…

  16. Parallel computers

    SciTech Connect

    Treveaven, P.

    1989-01-01

    This book presents an introduction to object-oriented, functional, and logic parallel computing on which the fifth generation of computer systems will be based. Coverage includes concepts for parallel computing languages, a parallel object-oriented system (DOOM) and its language (POOL), an object-oriented multilevel VLSI simulator using POOL, and implementation of lazy functional languages on parallel architectures.

  17. 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…

  18. 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…

  19. Foreign Language Teaching and the Computer.

    ERIC Educational Resources Information Center

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

    1986-01-01

    "Morgens geht Fritz zur Schule" is a software tutorial and drill program, designed for use with the Apple II computer, which provides practice with German prepositions for students in a beginning German language course. (CB)

  20. PLANTRAN II: A Simulation System for Educational Planning.

    ERIC Educational Resources Information Center

    Midwest Research Inst., Kansas City, MO. Economics and Management Science Div.

    Too often computer applications try to supplant rather than augment human capabilities. As a result, there is a gap between the power of the computer and some difficult administrative problems; e.g., longrange planning. However, there is increasing interest in the use of computer simulation in planning. PLANTRAN II represents a completely new…

  1. 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.

  2. 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.

  3. 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.

  4. 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)

  5. 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)

  6. 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

  7. 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.

  8. 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)

  9. 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…

  10. Computational psychiatry.

    PubMed

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

    2012-01-01

    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.

  11. 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.

  12. 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)

  13. 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.

  14. 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…

  15. Cafeteria Computers.

    ERIC Educational Resources Information Center

    Dervarics, Charles

    1992-01-01

    By relying on new computer hardware and software, school food service departments can keep better records of daily food consumption, free and reduced-price meals, inventory, production, and other essentials. The most commonly used systems fall into two basic categories: point-of-sale computers and behind-the-counter systems. State funding efforts…

  16. 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)

  17. 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)

  18. 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.…

  19. 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…

  20. 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.

  1. 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.

  2. 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

  3. 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…

  4. 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.

  5. 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)

  6. 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…

  7. Plasmid mapping computer program.

    PubMed

    Nolan, G P; Maina, C V; Szalay, A A

    1984-01-11

    Three new computer algorithms are described which rapidly order the restriction fragments of a plasmid DNA which has been cleaved with two restriction endonucleases in single and double digestions. Two of the algorithms are contained within a single computer program (called MPCIRC). The Rule-Oriented algorithm, constructs all logical circular map solutions within sixty seconds (14 double-digestion fragments) when used in conjunction with the Permutation method. The program is written in Apple Pascal and runs on an Apple II Plus Microcomputer with 64K of memory. A third algorithm is described which rapidly maps double digests and uses the above two algorithms as adducts. Modifications of the algorithms for linear mapping are also presented. PMID:6320105

  8. High Performance Astrophysics Computing

    NASA Astrophysics Data System (ADS)

    Capuzzo-Dolcetta, R.; Arca-Sedda, M.; Mastrobuono-Battisti, A.; Punzo, D.; Spera, M.

    2012-07-01

    The application of high end computing to astrophysical problems, mainly in the galactic environment, is developing for many years at the Dep. of Physics of Sapienza Univ. of Roma. The main scientific topic is the physics of self gravitating systems, whose specific subtopics are: i) celestial mechanics and interplanetary probe transfers in the solar system; ii) dynamics of globular clusters and of globular cluster systems in their parent galaxies; iii) nuclear clusters formation and evolution; iv) massive black hole formation and evolution; v) young star cluster early evolution. In this poster we describe the software and hardware computational resources available in our group and how we are developing both software and hardware to reach the scientific aims above itemized.

  9. 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

  10. 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

  11. 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.

  12. MENO-II: An AI-Based Programming Tutor.

    ERIC Educational Resources Information Center

    Soloway, Elliot; And Others

    This report examines the features and performance of the BUG-FINDing component of MENO-II, a computer-based tutor for beginning PASCAL programming students. A discussion of the use of artificial intelligence techniques is followed by a summary of the system status and objectives. The two main components of MENO-II are described, beginning with the…

  13. Personal Computers.

    ERIC Educational Resources Information Center

    Toong, Hoo-min D.; Gupta, Amar

    1982-01-01

    Describes the hardware, software, applications, and current proliferation of personal computers (microcomputers). Includes discussions of microprocessors, memory, output (including printers), application programs, the microcomputer industry, and major microcomputer manufacturers (Apple, Radio Shack, Commodore, and IBM). (JN)

  14. Sort computation

    NASA Technical Reports Server (NTRS)

    Dorband, John E.

    1988-01-01

    Sorting has long been used to organize data in preparation for further computation, but sort computation allows some types of computation to be performed during the sort. Sort aggregation and sort distribution are the two basic forms of sort computation. Sort aggregation generates an accumulative or aggregate result for each group of records and places this result in one of the records. An aggregate operation can be any operation that is both associative and commutative, i.e., any operation whose result does not depend on the order of the operands or the order in which the operations are performed. Sort distribution copies the value from a field of a specific record in a group into that field in every record of that group.

  15. 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.

  16. 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.

  17. 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.

  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. 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

  20. 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.

  1. 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

  2. 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.

  3. 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.

  4. Interaction of 2-APB, dantrolene, and TDMT with IP3R and RyR modulates ER stress-induced programmed cell death I and II in neuron-like PC12 cells: an experimental and computational investigation.

    PubMed

    Ansari, Niloufar; Hadi-Alijanvand, Hamid; Sabbaghian, Marjan; Kiaei, Mahmoud; Khodagholi, Fariba

    2014-01-01

    Ca(2+) is an essential second messenger, playing a fundamental role in maintaining cell viability and neuronal activity. Two specific endoplasmic reticulum calcium channels, ryanodine receptors (RyRs) and inositol 1,4,5-trisphosphate receptors (IP3Rs) play an important role in Ca(2+) regulation. In the present study, we provided a 3D structure of RyR and IP3R by homology modeling, and we predicted their interactions with a known neuroprotective compound, 3-thiomethyl-5,6-(dimethoxyphenyl)-1,2,4-triazine (TDMT), as well as two inhibitors, dantrolene and 2-aminoethoxydiphenyl borate (2-APB). Interestingly, we found that dantrolene and 2-APB can bind to the IP3-binding domain of IP3R and RyR, while TDMT may directly block both channels by interacting with the putative resident domains in the pore. Cell culture experiments showed that these compounds could protect PC12 cells against H2O2-induced apoptosis and activate autophagic pathways. Collectively, our computational (in silico) and cell culture studies suggest that RyR and IP3R are novel and promising targets to be used against neurodegenerative diseases.

  5. FIRE II - Cirrus Data Sets

    Atmospheric Science Data Center

    2013-07-26

    FIRE II - Cirrus Data Sets First ISCCP Regional Experiment (FIRE) II ... stratocumulus systems, the radiative properties of these clouds and their interactions. Relevant Documents:  FIRE Project Guide FIRE II - Cirrus Home Page FIRE II - Cirrus Mission Summaries ...

  6. [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

  7. 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.

  8. 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.

  9. 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

  10. 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.

  11. 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.

  12. 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.

  13. LHC Computing

    ScienceCinema

    Lincoln, Don

    2016-07-12

    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.

  14. 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.

  15. 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.

  16. 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.

  17. 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.

  18. Computer Routing.

    ERIC Educational Resources Information Center

    Malone, Roger

    1991-01-01

    Computerized bus-routing systems plot the most efficient routes, cut the time it takes to draw routes, and generate reports quickly and accurately. However, school districts often underestimate the amount of work necessary to get information into the computer database. (MLF)

  19. Computer Corner.

    ERIC Educational Resources Information Center

    Mason, Margie

    1985-01-01

    This article: describes how to prevent pins on game paddles from breaking; suggests using needlepoint books for ideas to design computer graphics; lists a BASIC program to create a Christmas tree, with extension activities; suggests a LOGO Christmas activity; and describes a book on the development of microcomputers. (JN)

  20. Business Computers.

    ERIC Educational Resources Information Center

    Canipe, Stephen L.

    A brief definition of some fundamentals of microcomputers and of the ways they may be used in small businesses can help potential buyers make informed purchases. Hardware (the mechanical devices from which computers are made) described here are the video display, keyboard, central processing unit, "random access" and "read only" memories, cassette…

  1. 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.

  2. Computational Physics.

    ERIC Educational Resources Information Center

    Borcherds, P. H.

    1986-01-01

    Describes an optional course in "computational physics" offered at the University of Birmingham. Includes an introduction to numerical methods and presents exercises involving fast-Fourier transforms, non-linear least-squares, Monte Carlo methods, and the three-body problem. Recommends adding laboratory work into the course in the future. (TW)

  3. Computer Recreations.

    ERIC Educational Resources Information Center

    Dewdney, A. K.

    1988-01-01

    Describes the creation of the computer program "BOUNCE," designed to simulate a weighted piston coming into equilibrium with a cloud of bouncing balls. The model follows the ideal gas law. Utilizes the critical event technique to create the model. Discusses another program, "BOOM," which simulates a chain reaction. (CW)

  4. Networking computers.

    PubMed

    McBride, D C

    1997-03-01

    This decade the role of the personal computer has shifted dramatically from a desktop device designed to increase individual productivity and efficiency to an instrument of communication linking people and machines in different places with one another. A computer in one city can communicate with another that may be thousands of miles away. Networking is how this is accomplished. Just like the voice network used by the telephone, computer networks transmit data and other information via modems over these same telephone lines. A network can be created over both short and long distances. Networks can be established within a hospital or medical building or over many hospitals or buildings covering many geographic areas. Those confined to one location are called LANs, local area networks. Those that link computers in one building to those at other locations are known as WANs, or wide area networks. The ultimate wide area network is the one we've all been hearing so much about these days--the Internet, and its World Wide Web. Setting up a network is a process that requires careful planning and commitment. To avoid potential pitfalls and to make certain the network you establish meets your needs today and several years down the road, several steps need to be followed. This article reviews the initial steps involved in getting ready to network.

  5. Computational Estimation

    ERIC Educational Resources Information Center

    Fung, Maria G.; Latulippe, Christine L.

    2010-01-01

    Elementary school teachers are responsible for constructing the foundation of number sense in youngsters, and so it is recommended that teacher-training programs include an emphasis on number sense to ensure the development of dynamic, productive computation and estimation skills in students. To better prepare preservice elementary school teachers…

  6. 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)

  7. 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.

  8. Angiotensin II receptor signalling.

    PubMed

    Daniels, Derek; Yee, Daniel K; Fluharty, Steven J

    2007-05-01

    Angiotensin II plays a key role in the regulation of body fluid homeostasis. To correct body fluid deficits that occur during hypovolaemia, an animal needs to ingest both water and electrolytes. Thus, it is not surprising that angiotensin II, which is synthesized in response to hypovolaemia, acts centrally to increase both water and NaCl intake. Here, we review findings relating to the properties of angiotensin II receptors that give rise to changes in behaviour. Data are described to suggest that divergent signal transduction pathways are responsible for separable behavioural responses to angiotensin II, and a hypothesis is proposed to explain how this divergence may map onto neural circuits in the brain.

  9. 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)...

  10. 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)...

  11. PIVKA-II-producing advanced gastric cancer.

    PubMed

    Takano, Shigetsugu; Honda, Ichiro; Watanabe, Satoshi; Soda, Hiroaki; Nagata, Matsuo; Hoshino, Isamu; Takenouchi, Toshinao; Miyazaki, Masaru

    2004-08-01

    We describe the case of a 68-year-old man with primary advanced adenocarcinoma of the stomach, who displayed extremely high plasma levels of protein induced by vitamin K antagonist (PIVKA)-II (15 600 mAU/ml) and normal levels of alphafetoprotein (AFP) (4 ng/ml). Ultrasonography and dynamic computed tomography ruled out hepatocellular carcinoma (HCC) or liver metastasis. After preoperative chemotherapy, pancreatico-spleno total gastrectomy with D2 lymphadenectomy was performed. Postoperatively, plasma levels of PIVKA-II returned to within the normal range (29 mAU/ml). Microscopic examination revealed stomach adenocarcinoma showing various histological types, such as moderately to poorly differentiated mucinous adenocarcinoma, but hepatoid differentiation of gastric adenocarcinoma was not detected. Localization of PIVKA-II and AFP within tumor cells was demonstrated by immunohistochemical staining using monoclonal antibodies. These results indicate that tumor cells from gastric cancer may produce PIVKA-II. Some cases of PIVKA-II- and AFP-producing advanced gastric cancer with liver metastasis have been reported, but this is the first report of gastric cancer without liver metastasis producing PIVKA-II alone.

  12. 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

  13. 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

  14. 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.

  15. 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.

  16. 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 ...

  17. 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)

  18. Computer Game

    NASA Technical Reports Server (NTRS)

    1992-01-01

    Using NASA studies of advanced lunar exploration and colonization, KDT Industries, Inc. and Wesson International have developed MOONBASE, a computer game. The player, or team commander, must build and operate a lunar base using NASA technology. He has 10 years to explore the surface, select a site and assemble structures brought from Earth into an efficient base. The game was introduced in 1991 by Texas Space Grant Consortium.

  19. Computer centers

    NASA Astrophysics Data System (ADS)

    The National Science Foundation has renewed grants to four of its five supercomputer centers. Average annual funding will rise from $10 million to $14 million so facilities can be upgraded and training and education expanded. As cooperative projects, the centers also receive money from states, universities, computer vendors and industry. The centers support research in fluid dynamics, atmospheric modeling, engineering geophysics and many other scientific disciplines.

  20. 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.

  1. Intrafibrillar Mineral May be Absent in Dentinogenesis Imperfecta Type II (DI-II)

    SciTech Connect

    Pople, John A.

    2001-03-29

    High-resolution synchrotron radiation computed tomography (SRCT) and small angle x-ray scattering (SAXS) were performed on normal and dentinogenesis imperfecta type II (DI-II) teeth. Three normal and three DI-II human third molars were used in this study. The normal molars were unerupted and had intact enamel; donors were female and ranged in age from 18-21y. The DI-II specimens, which were also unerupted with intact enamel, came from a single female donor age 20y. SRCT showed that the mineral concentration was 33% lower on average in the DI-II dentin with respect to normal dentin. The SAXS spectra from normal dentin exhibited low-angle diffraction peaks at harmonics of 67.6 nm, consistent with nucleation and growth of the apatite phase within gaps in the collagen fibrils (intrafibrillar mineralization). In contrast, the low-angle peaks were almost nonexistent in the DI-II dentin. Crystallite thickness was independent of location in both DI-II and normal dentin, although the crystallites were significantly thicker in DI-II dentin (6.8 nm (s.d. = 0.5) vs 5.1 nm (s.d. = 0.6)). The shape factor of the crystallites, as determined by SAXS, showed a continuous progression in normal dentin from roughly one-dimensional (needle-like) near the pulp to two-dimensional (plate-like) near the dentin-enamel junction. The crystallites in DI-II dentin, on the other hand, remained needle-like throughout. The above observations are consistent with an absence of intrafibrillar mineral in DI-II dentin.

  2. 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.

  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. 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.

  5. 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 ...

  6. 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.

  7. 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.

  8. 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.

  9. 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

  10. Network II Database

    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.

  11. 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 ...

  12. Management of brain abscesses. II: Antibiotics and computed tomography.

    PubMed

    Simpson, Donald

    2013-12-01

    The discovery of the sulphonamides in 1935 was followed by the dramatic introduction of penicillin, first used in the management of a brain abscess in 1942 by J.B. Pennybacker of Oxford. He integrated antimicrobial drugs in a system of diagnosis, local and systemic antibiotics, and operative treatment, which was widely accepted. However, the mortality from brain abscess remained high until the advent of computerized tomography in 1973 made diagnosis safe and easy. During the next two decades, Pennybacker’s system of management was modified, and applied with better results to all forms of brain abscess, including opportunistic infections associated with impaired immunity. These modifications have been studied historically in the management of 140 patients with brain abscesses treated in South Australia in the years 1955-95. PMID:24358478

  13. Management of brain abscesses. II: Antibiotics and computed tomography.

    PubMed

    Simpson, Donald

    2013-12-01

    The discovery of the sulphonamides in 1935 was followed by the dramatic introduction of penicillin, first used in the management of a brain abscess in 1942 by J.B. Pennybacker of Oxford. He integrated antimicrobial drugs in a system of diagnosis, local and systemic antibiotics, and operative treatment, which was widely accepted. However, the mortality from brain abscess remained high until the advent of computerized tomography in 1973 made diagnosis safe and easy. During the next two decades, Pennybacker’s system of management was modified, and applied with better results to all forms of brain abscess, including opportunistic infections associated with impaired immunity. These modifications have been studied historically in the management of 140 patients with brain abscesses treated in South Australia in the years 1955-95.

  14. 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

  15. 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

  16. Computational introspection

    SciTech Connect

    Batali, J.

    1983-02-01

    Introspection is the process of thinking about one's own thoughts and feelings. In this paper, the author discusses recent attempts to make computational systems that exhibit introspective behavior. Each presents a system capable of manipulating representations of its own program and current context. He argues that introspective ability is crucial for intelligent systems--without it an agent cannot represent certain problems that it must be able to solve. A theory of intelligent action would describe how and why certain actions intelligently achieve an agent's goals. The agent would both embody and represent this theory: it would be implemented as the program for the agent; and the importance of introspection suggests that the agent represent its theory of action to itself.

  17. 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.

  18. 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)

  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. 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…

  1. 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

  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. 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).

  4. Nemesis I: Parallel Enhancements to ExodusII

    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

  5. Nemesis I: Parallel Enhancements to ExodusII

    SciTech Connect

    Hennigan, Gary L.; John, Matthew S.; Shadid, John N.; Sjaardema, Gregory D.; Brayer, Mike S.

    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 files 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.

  6. Advanced Computing for Medicine.

    ERIC Educational Resources Information Center

    Rennels, Glenn D.; Shortliffe, Edward H.

    1987-01-01

    Discusses contributions that computers and computer networks are making to the field of medicine. Emphasizes the computer's speed in storing and retrieving data. Suggests that doctors may soon be able to use computers to advise on diagnosis and treatment. (TW)

  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

    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.

  9. 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.

  10. 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.

  11. 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.

  12. [Cr(III)8M(II)6](12+) Coordination Cubes (M(II)=Cu, Co).

    PubMed

    Sanz, Sergio; O'Connor, Helen M; Pineda, Eufemio Moreno; Pedersen, Kasper S; Nichol, Gary S; Mønsted, Ole; Weihe, Høgni; Piligkos, Stergios; McInnes, Eric J L; Lusby, Paul J; Brechin, Euan K

    2015-06-01

    [Cr(III)8M(II)6](12+) (M(II) =Cu, Co) coordination cubes were constructed from a simple [Cr(III) L3 ] metalloligand and a "naked" M(II) salt. The flexibility in the design proffers the potential to tune the physical properties, as all the constituent parts of the cage can be changed without structural alteration. Computational techniques (known in theoretical nuclear physics as statistical spectroscopy) in tandem with EPR spectroscopy are used to interpret the magnetic behavior.

  13. The Eutelsat II programme

    NASA Astrophysics Data System (ADS)

    Burgio, Claude; Dumesnil, Jean-Jacques

    Eutelsat II is designed to provide Europe with Ku-band communication and TV services with 16 active channels of 50 W power output. In-orbit reconfigurable antenna feed networks permit customized transmission offering either medium-gain over the whole of Europe or high-gain over tailored geographic areas, allowing TV reception on dishes as small as 60 cm. The payload design makes use of only two antennas, each comprising a dual dish reflector and two reconfigurable primary feed arrays. This paper gives an overview of the Eutelsat II mission, and presents a technical description of the satellite, the program schedule, and future prospects.

  14. 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.

  15. Computers and occupational therapy.

    PubMed

    English, C B

    1975-01-01

    The benefits and applications of computer science for occupational therapy are explored and a basic, functional description of the computer and computer programming is presented. Potential problems and advantages of computer utilization are compared and examples of existing computer systems in health fields are cited. Methods for successfully introducing computers are discussed.

  16. 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.

  17. Environmental Education and Computer Simulation in New Zealand.

    ERIC Educational Resources Information Center

    Chalmers, Lex

    1981-01-01

    Describes three case studies of the Huntington II POLUT model, which was run on both the University of Waikato computer system and a bank of four TRS-80s. Prospects for the development of computer based environmental education in New Zealand are also discussed. (LLS)

  18. 20 CFR 225.3 - PIA computation formulas.

    Code of Federal Regulations, 2011 CFR

    2011-04-01

    .... The Average Monthly Earnings PIA formula is used to compute a PIA for one of two reasons: either the... the Social Security Act as in effect on December 31, 1974, and are always computed using the Average Monthly Earnings PIA formula. (i) Combined Earnings Dual Benefit PIA described in § 225.12. (ii)...

  19. Application Of Computer Simulation To The Entertainment Industry

    NASA Astrophysics Data System (ADS)

    Mittelman, Phillip S.

    1983-10-01

    Images generated by computer have started to appear in feature films (TRON, Star Trek II), in television commercials and in animated films. Of particular interest is the use of computer generated imagery which simulates the images which a real camera might have made if the imaged objects had been real.

  20. 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.

  1. College Algebra II.

    ERIC Educational Resources Information Center

    Benjamin, Carl; And Others

    Presented are student performance objectives, a student progress chart, and assignment sheets with objective and diagnostic measures for the stated performance objectives in College Algebra II. Topics covered include: differencing and complements; real numbers; factoring; fractions; linear equations; exponents and radicals; complex numbers,…

  2. 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…

  3. 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…

  4. 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…

  5. 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…

  6. Pediatric cranial computed tomography

    SciTech Connect

    Yamada, H.

    1984-01-01

    The introduction of CT in the investigation of intercranial pathology has revolutionized the approach to clinical neurological and neurosurgical practice. This book applies the advances of cranial CT to the pediatric patient. The test is divided into two sections. The first portion describes the practical methodology, anatomy and normal and abnormal CT scan appearance, including high or low density lesions, cystic lesions and ventricular or subarachnoid space dilation. The characteristic scans for various neurological diseases are presented and discussed. The author has given special attention to the CT diagnosis of congenital malformations and cerebral neoplasms. Partial Contents: Normal Computed Tomographic Anatomy/ High Density Lesions/Low Density Lesions/Cystic Lesions; Supratentorial/Cystic Lesions; Infratentorial/Increased Head Circumference/Increased Ventricular Size/Small Ventricular Size/Cranial Lesions/Spinal Lesions/CT Cisternography/Part II CT in Neonates/Congenital Craniocerebral Malformations/Hydrocephalus/Craniosynostosis/Head Trauma/Cerebrovascular Lesions/Intracranial Lesions/Seizure Disorders/Intracranial and Other Chronic Neurological Disorders.

  7. 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.

  8. 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.

  9. 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.

  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. 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.

  12. Computers in Teaching English.

    ERIC Educational Resources Information Center

    Davis, James E., Ed.; Davis, Hazel K., Ed.

    1983-01-01

    The 26 articles in this journal issue discuss the use of the computer in the English classroom. Among the topics and applications discussed are (1) computer assisted invention, (2) word processing, (3) overcoming computer anxiety, (4) using computers in technical writing classes, (5) grading student essays by computer, (6) the experiences of an…

  13. 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)

  14. 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…

  15. Computers for Everybody.

    ERIC Educational Resources Information Center

    Willis, Jerry; Miller, Merl

    This book explains how computers can be used in the home, office or school, and provides a consumer's guide to computer equipment for the novice user. The first sections of the book offer a brief sketch of computer history, a listing of entertaining and easily available computer programs, a step-by-step guide to buying a computer, and advice on…

  16. GeoComputation 2009

    SciTech Connect

    Xue, Yong; Hoffman, Forrest M; Liu, Dingsheng

    2009-01-01

    The tremendous computing requirements of today's algorithms and the high costs of high-performance supercomputers drive us to share computing resources. The emerging computational Grid technologies are expected to make feasible the creation of a computational environment handling many PetaBytes of distributed data, tens of thousands of heterogeneous computing resources, and thousands of simultaneous users from multiple research institutions.

  17. 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…

  18. 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)

  19. Financial Accounting System Based Upon NCES Revised Handbook II.

    ERIC Educational Resources Information Center

    National Center for Education Statistics (DHEW), Washington, DC. Educational Data Standards Branch.

    This publication describes the development and implementation of a school district financial accounting system based on the concepts and guidelines of the National Center for Education Statistics Handbook II, Revised. The system described was designed by school district personnel to utilize computer equipment and to meet the accounting and…

  20. MARK II end cap calorimeter electronics

    SciTech Connect

    Jared, R.C.; Haggerty, J.S.; Herrup, D.A.; Kirsten, F.A.; Lee, K.L.; Olson, S.R.; Wood, D.R.

    1985-10-01

    An end cap calorimeter system has been added to the MARK II detector in preparation for its use at the SLAC Linear Collider. The calorimeter uses 8744 rectangular proportional counter tubes. This paper describes the design features of the data acquisition electronics that has been installed on the calorimeter. The design and use of computer-based test stands for the amplification and signal-shaping components is also covered. A portion of the complete system has been tested in a beam at SLAC. In these initial tests, using only the calibration provided by the test stands, a resolution of 18%/..sqrt..E was achieved.

  1. 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).

  2. Computational thinking and thinking about computing.

    PubMed

    Wing, Jeannette M

    2008-10-28

    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.

  3. 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

  4. 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.

  5. 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.

  6. 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.

  7. 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.

  8. 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

  9. 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.

  10. PRESTO-PREP: a data preprocessor for the PRESTO-II code

    SciTech Connect

    Bell, M.A.; Emerson, C.J.; Fields, D.E.

    1984-07-01

    PRESTO-II is a computer code developed to evaluate possible health effects from shallow land disposal of low level radioactive wastes. PRESTO-PREP is a data preprocessor that has been developed to expedite the formation of input data sets for PRESTO-II. PRESTO-PREP utilizes a library of nuclide and risk-specific data. Given an initial waste inventory, the code creates the radionuclide portion of the associated input data set for PRESTO-II. 2 references.

  11. 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.

  12. 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...

  13. PR Educators Stress Computers.

    ERIC Educational Resources Information Center

    Fleming, Charles A.

    1988-01-01

    Surveys the varied roles computers play in public relations education. Asserts that, because computers are used extensively in the public relations field, students should become acquainted with the varied capabilities of computers and their role in public relations practice. (MM)

  14. 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)

  15. 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)

  16. 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…

  17. 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)

  18. 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)

  19. 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.

  20. Symbolic and algebraic computation

    SciTech Connect

    Not Available

    1990-01-01

    This book contains subjects under the following headings: Foundations of symbolic computation; Computational logics; systems Algorithms on polynormal; Integrative and differential equations; and Differential equations.

  1. 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)

  2. 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.

  3. Computational aerodynamics and supercomputers

    NASA Technical Reports Server (NTRS)

    Ballhaus, W. F., Jr.

    1984-01-01

    Some of the progress in computational aerodynamics over the last decade is reviewed. The Numerical Aerodynamic Simulation Program objectives, computational goals, and implementation plans are described.

  4. Towards a 'siliconeural computer': technological successes and challenges.

    PubMed

    Hughes, Mark A; Shipston, Mike J; Murray, Alan F

    2015-07-28

    Electronic signals govern the function of both nervous systems and computers, albeit in different ways. As such, hybridizing both systems to create an iono-electric brain-computer interface is a realistic goal; and one that promises exciting advances in both heterotic computing and neuroprosthetics capable of circumventing devastating neuropathology. 'Neural networks' were, in the 1980s, viewed naively as a potential panacea for all computational problems that did not fit well with conventional computing. The field bifurcated during the 1990s into a highly successful and much more realistic machine learning community and an equally pragmatic, biologically oriented 'neuromorphic computing' community. Algorithms found in nature that use the non-synchronous, spiking nature of neuronal signals have been found to be (i) implementable efficiently in silicon and (ii) computationally useful. As a result, interest has grown in techniques that could create mixed 'siliconeural' computers. Here, we discuss potential approaches and focus on one particular platform using parylene-patterned silicon dioxide.

  5. 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

  6. 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

  7. Experience with MODSIM II

    SciTech Connect

    Streets, J.; Berg, D.; Oleynik, G.; Pordes, R.; Slimmer, D.

    1992-02-01

    We present results of computer simulations for Data Acquisition systems for large fixed target experiments in an object oriented simulation language, MODSIM. This paper summarizes our experiences and presents preliminary results from the simulation already completed. We also indicate the resources required for this project.

  8. 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…

  9. Quantum Chemical Studies on the Prediction of Structures, Charge Distributions and Vibrational Spectra of Some Ni(II), Zn(II), and Cd(II) Iodide Complexes

    NASA Astrophysics Data System (ADS)

    Bardakci, Tayyibe; Kumru, Mustafa; Altun, Ahmet

    2016-06-01

    Transition metal complexes play an important role in coordination chemistry as well as in the formation of metal-based drugs. In order to obtain accurate results for studying these type of complexes quantum chemical studies are performed and especially density functional theory (DFT) has become a promising choice. This talk represents molecular structures, charge distributions and vibrational analysis of Ni(II), Zn(II), and Cd(II) iodide complexes of p-toluidine and m-toluidine by means of DFT. Stable structures of the ligands and the related complexes have been obtained in the gas phase at B3LYP/def2-TZVP level and calculations predict Ni(II) complexes as distorted polymeric octahedral whereas Zn(II) and Cd(II) complexes as distorted tetrahedral geometries. Charge distribution analysis have been performed by means of Mulliken, NBO and APT methods and physically most meaningful method for our compounds is explained. Vibrational spectra of the title compounds are computed from the optimized geometries and theoretical frequencies are compared with the previously obtained experimental data. Since coordination occurs via nitrogen atoms of the free ligands, N-H stretching bands of the ligands are shifted towards lower wavenumbers in the complexes whereas NH_2 wagging and twisting vibrations are shifted towards higher wavenumbers.

  10. 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.

  11. 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.

  12. 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.

  13. 78 FR 27873 - Computation of, and Rules Relating to, Medical Loss Ratio

    Federal Register 2010, 2011, 2012, 2013, 2014

    2013-05-13

    ... Cross and Blue Shield organizations, and certain other health care organizations, on computing and... 2718(b)(1)(B)(ii) provides that beginning on January 1, 2014, the medical loss ratio computed under..., of its unearned premiums for purposes of computing premiums earned on insurance contracts...

  14. Computational physics with PetaFlops computers

    NASA Astrophysics Data System (ADS)

    Attig, Norbert

    2009-04-01

    Driven by technology, Scientific Computing is rapidly entering the PetaFlops era. The Jülich Supercomputing Centre (JSC), one of three German national supercomputing centres, is focusing on the IBM Blue Gene architecture to provide computer resources of this class to its users, the majority of whom are computational physicists. Details of the system will be discussed and applications will be described which significantly benefit from this new architecture.

  15. 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.

  16. Computer-Based Learning.

    ERIC Educational Resources Information Center

    Brown, Peggy, Ed.

    1981-01-01

    Three essays on the ways in which colleges and universities use the computer as a teaching tool are presented, along with descriptions of 10 school programs that reflect the diversity of computer applications across the United States. In "A Place for Computing in Liberal Education," Karl L. Zinn likens the computer to personal resource tools, such…

  17. 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…

  18. 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…

  19. 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…

  20. 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.

  1. 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…

  2. 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,…

  3. The Computer Manpower Evolution

    ERIC Educational Resources Information Center

    Rooney, Joseph J.

    1975-01-01

    Advances and employment outlook in the field of computer science are discussed as well as the problems related to improving the quality of computer education. Specific computer jobs discussed include: data processing machine repairers, systems analysts, programmers, computer and peripheral equipment operators, and keypunch operators. (EA)

  4. 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…

  5. 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…

  6. Computers and Conceptual Change.

    ERIC Educational Resources Information Center

    Olson, John

    A systematic study was conducted with a group of 10- to 12-year-olds using computer assisted instruction in a unit on fire which included a computer simulation of combustion. Three research questions were addressed to learn more about how the computer experience challenged the students' preconceptions: what the students thought the computer knew,…

  7. French Computer Terminology.

    ERIC Educational Resources Information Center

    Gray, Eugene F.

    1985-01-01

    Characteristics, idiosyncrasies, borrowings, and other aspects of the French terminology for computers and computer-related matters are discussed and placed in the context of French computer use. A glossary provides French equivalent terms or translations of English computer terminology. (MSE)

  8. The Story of Computers.

    ERIC Educational Resources Information Center

    Meadow, Charles T.

    The aim of this book is to interest young people from the ages of ten to fourteen in computers, particularly to show them that computers are exciting machines, controlled by people, and to dispel myths that computers can do magic. This is not a detailed exposition of computers, nor is it a textbook. It is an attempt to impart flavor and general…

  9. 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.

  10. 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.

  11. (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.

  12. 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

  13. 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

  14. Genome sequencing conference II

    SciTech Connect

    Not Available

    1990-01-01

    Genome Sequencing Conference 2 was held September 30 to October 30, 1990. 26 speaker abstracts and 33 poster presentations were included in the program report. New and improved methods for DNA sequencing and genetic mapping were presented. Many of the papers were concerned with accuracy and speed of acquisition of data with computers and automation playing an increasing role. Individual papers have been processed separately for inclusion on the database.

  15. 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.

  16. 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.

  17. 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…

  18. 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);…

  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. 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.

  1. 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.

  2. 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.

  3. PEP-II Alignment

    SciTech Connect

    Gaydosh, Michael

    2003-05-14

    The PEP-II Asymmetric B-factory consists of two independent storage rings, one located atop the other in the 2200m-circumference PEP tunnel. The high-energy ring, which stores a 9-GeV electron beam, is an upgrade of the existing PEP collider. It re-utilizes all of the PEP magnets and incorporates a state-of-the-art copper vacuum chamber and a new RF system capable of supporting a one-amp stored beam. The low-energy ring, which stores 3.1-GeV positrons, is new construction. Injection is achieved by extracting electrons and positrons at collision energies from the SLC and transporting them each in a dedicated bypass line. The low-emittance SLC beams will be used for the injection process.

  4. 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.

  5. 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.

  6. 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

  7. Polymorphous computing fabric

    DOEpatents

    Wolinski, Christophe Czeslaw; Gokhale, Maya B.; McCabe, Kevin Peter

    2011-01-18

    Fabric-based computing systems and methods are disclosed. A fabric-based computing system can include a polymorphous computing fabric that can be customized on a per application basis and a host processor in communication with said polymorphous computing fabric. The polymorphous computing fabric includes a cellular architecture that can be highly parameterized to enable a customized synthesis of fabric instances for a variety of enhanced application performances thereof. A global memory concept can also be included that provides the host processor random access to all variables and instructions associated with the polymorphous computing fabric.

  8. Computational aerodynamics and design

    NASA Technical Reports Server (NTRS)

    Ballhaus, W. F., Jr.

    1982-01-01

    The role of computational aerodynamics in design is reviewed with attention given to the design process; the proper role of computations; the importance of calibration, interpretation, and verification; the usefulness of a given computational capability; and the marketing of new codes. Examples of computational aerodynamics in design are given with particular emphasis on the Highly Maneuverable Aircraft Technology. Finally, future prospects are noted, with consideration given to the role of advanced computers, advances in numerical solution techniques, turbulence models, complex geometries, and computational design procedures. Previously announced in STAR as N82-33348

  9. Scientific Grid computing.

    PubMed

    Coveney, Peter V

    2005-08-15

    We introduce a definition of Grid computing which is adhered to throughout this Theme Issue. We compare the evolution of the World Wide Web with current aspirations for Grid computing and indicate areas that need further research and development before a generally usable Grid infrastructure becomes available. We discuss work that has been done in order to make scientific Grid computing a viable proposition, including the building of Grids, middleware developments, computational steering and visualization. We review science that has been enabled by contemporary computational Grids, and associated progress made through the widening availability of high performance computing.

  10. 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

  11. 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.

  12. 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.

  13. Perspex machine II: visualization

    NASA Astrophysics Data System (ADS)

    Anderson, James A. D. W.

    2005-01-01

    We review the perspex machine and improve it by reducing its halting conditions to one condition. We also introduce a data structure, called the "access column," that can accelerate a wide class of perspex programs. We show how the perspex can be visualised as a tetrahedron, artificial neuron, computer program, and as a geometrical transformation. We discuss the temporal properties of the perspex machine, dissolve the famous time travel paradox, and present a hypothetical time machine. Finally, we discuss some mental properties and show how the perspex machine solves the mind-body problem and, specifically, how it provides one physical explanation for the occurrence of paradigm shifts.

  14. Perspex machine II: visualization

    NASA Astrophysics Data System (ADS)

    Anderson, James A. D. W.

    2004-12-01

    We review the perspex machine and improve it by reducing its halting conditions to one condition. We also introduce a data structure, called the "access column," that can accelerate a wide class of perspex programs. We show how the perspex can be visualised as a tetrahedron, artificial neuron, computer program, and as a geometrical transformation. We discuss the temporal properties of the perspex machine, dissolve the famous time travel paradox, and present a hypothetical time machine. Finally, we discuss some mental properties and show how the perspex machine solves the mind-body problem and, specifically, how it provides one physical explanation for the occurrence of paradigm shifts.

  15. Structural mechanics computations on parallel computing platforms

    SciTech Connect

    Kulak, R.F.; Plaskacz, E.J.; Pfeiffer, P.A.

    1995-06-01

    With recent advances in parallel supercomputers and network-connected workstations, the solution to large scale structural engineering problems has now become tractable. High-performance computer architectures, which are usually available at large universities and national laboratories, now can solve large nonlinear problems. At the other end of the spectrum, network connected workstations can be configured to become a distributed-parallel computer. This approach is attractive to small, medium and large engineering firms. This paper describes the development of a parallelized finite element computer program for the solution of static, nonlinear structural mechanics problems.

  16. A selective, long-lived deep-red emissive ruthenium(II) polypyridine complexes for the detection of BSA.

    PubMed

    Babu, Eththilu; Muthu Mareeswaran, Paulpandian; Singaravadivel, Subramanian; Bhuvaneswari, Jayaraman; Rajagopal, Seenivasan

    2014-09-15

    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.

  17. Analysis of JSI TRIGA MARK II reactor physical parameters calculated with TRIPOLI and MCNP.

    PubMed

    Henry, R; Tiselj, I; Snoj, L

    2015-03-01

    New computational model of the JSI TRIGA Mark II research reactor was built for TRIPOLI computer code and compared with existing MCNP code model. The same modelling assumptions were used in order to check the differences of the mathematical models of both Monte Carlo codes. Differences between the TRIPOLI and MCNP predictions of keff were up to 100pcm. Further validation was performed with analyses of the normalized reaction rates and computations of kinetic parameters for various core configurations. PMID:25576735

  18. EMGeo-II

    2009-01-01

    An algorithm that improves both the computational capabilities of joint 3D electromagnetic EM and magnetotelluric MT field simulation and inverse modeling. Based upon non-linear conjugate gradients for the imaging component and 3D finite difference methodology for field EM & MT simulation. Improving the modeling efficiency of the algorithm involves the separation of the modeling/imaging grid from the simulation grid. This grid separation method allows for the treatment of very large data sets and imaging volumes.more » Further computational efficiency is obtained by combining different levels of parallelization using the message Passing Interface (MPI). Bound constraints are employed in the imaging process to insure stability. Additional acceleration of the inverse modeling is achieved by preconditions the conjugate gradient optimizer using an approximate Hessian. The algorithm includes improved capabilities to accurately treat models that exhibit transverse anisotropy in electrical conductivity in the presence of topography and bathymetry. Background anisotropic Earth models are assigned to each transmitter-receiver set, results in solutions to the scattering equations at much improved accuracy. The software also incudes a set of pre and post processing tools to designing input model meshes and data plotting.« less

  19. PARIS II: DESIGNING GREENER SOLVENTS

    EPA Science Inventory

    PARIS II (the program for assisting the replacement of industrial solvents, version II), developed at the USEPA, is a unique software tool that can be used for customizing the design of replacement solvents and for the formulation of new solvents. This program helps users avoid ...

  20. [Modified Class II tunnel preparation].

    PubMed

    Rimondini, L; Baroni, C

    1991-05-15

    Tunnel preparations for restoration of Class II carious lesions in primary molars preserve the marginal ridge and minimize sacrifice of healthy tooth substructure. Materials with improved bonding to tooth structure and increase potential for fluoride release allow Class II restorations without "extension for prevention". PMID:1864420

  1. Technology II: Implementation Planning Guide.

    ERIC Educational Resources Information Center

    California Community Colleges, Sacramento. Office of the Chancellor.

    The California Community Colleges (CCC) are facing a number of challenges, including the explosive use of the Internet, the digital divide, the need for integrating technology into teaching and learning, the impact of Tidal Wave II, and the need to ensure that technology is accessible to persons with disabilities. The CCCs' Technology II Strategic…

  2. ACRIM II Data and Information

    Atmospheric Science Data Center

    2015-12-30

    ACRIM II Data and Information Active Cavity Radiometer Irradiance ... and Order:   ASDC Order Tool FTP Web Access:  Data Pool Parameters:  Total Solar Irradiance ... ACRIM II Instrument Page ACRIM III Data Sets Readme Files:  Readme File Image ...

  3. Software Development at Belle II

    NASA Astrophysics Data System (ADS)

    Kuhr, Thomas; Hauth, Thomas

    2015-12-01

    Belle II is a next generation B-factory experiment that will collect 50 times more data than its predecessor Belle. This requires not only a major upgrade of the detector hardware, but also of the simulation, reconstruction, and analysis software. The challenges of the software development at Belle II and the tools and procedures to address them are reviewed in this article.

  4. National Synchrotron Light Source II

    ScienceCinema

    Steve Dierker

    2016-07-12

    The National Synchrotron Light Source II (NSLS-II) at the U.S. Department of Energy's Brookhaven National Laboratory is a proposed new state-of-the-art medium energy storage ring designed to deliver world-leading brightness and flux with top-off operation

  5. National Synchrotron Light Source II

    SciTech Connect

    Steve Dierker

    2008-03-12

    The National Synchrotron Light Source II (NSLS-II) at the U.S. Department of Energy's Brookhaven National Laboratory is a proposed new state-of-the-art medium energy storage ring designed to deliver world-leading brightness and flux with top-off operation

  6. Cognitive Computing for Security.

    SciTech Connect

    Debenedictis, Erik; Rothganger, Fredrick; Aimone, James Bradley; Marinella, Matthew; Evans, Brian Robert; Warrender, Christina E.; Mickel, Patrick

    2015-12-01

    Final report for Cognitive Computing for Security LDRD 165613. It reports on the development of hybrid of general purpose/ne uromorphic computer architecture, with an emphasis on potential implementation with memristors.

  7. Computer Intrusions and Attacks.

    ERIC Educational Resources Information Center

    Falk, Howard

    1999-01-01

    Examines some frequently encountered unsolicited computer intrusions, including computer viruses, worms, Java applications, trojan horses or vandals, e-mail spamming, hoaxes, and cookies. Also discusses virus-protection software, both for networks and for individual users. (LRW)

  8. Computers in Manufacturing.

    ERIC Educational Resources Information Center

    Hudson, C. A.

    1982-01-01

    Advances in factory computerization (computer-aided design and computer-aided manufacturing) are reviewed, including discussions of robotics, human factors engineering, and the sociological impact of automation. (JN)

  9. ICASE Computer Science Program

    NASA Technical Reports Server (NTRS)

    1985-01-01

    The Institute for Computer Applications in Science and Engineering computer science program is discussed in outline form. Information is given on such topics as problem decomposition, algorithm development, programming languages, and parallel architectures.

  10. Computational Toxicology (S)

    EPA Science Inventory

    The emerging field of computational toxicology applies mathematical and computer models and molecular biological and chemical approaches to explore both qualitative and quantitative relationships between sources of environmental pollutant exposure and adverse health outcomes. Th...

  11. Computers in Schools.

    ERIC Educational Resources Information Center

    Moore, John W.; Moore, Elizabeth A.

    1988-01-01

    Surveys the types of computers being used in high school and university chemistry courses. Identifies types of hardware found on Apple and MS-DOS computers. Makes recommendations for the upgrading of current equipment. (ML)

  12. The Interpersonal Computer.

    ERIC Educational Resources Information Center

    Neal, John S.

    1994-01-01

    Provides helpful tips regarding classroom use of computers in a cooperative-learning environment. Comments on student computer ratio, interdependence, individual accountability, heterogeneous grouping, shared responsibility, and good working relationships. (ZWH)

  13. Space Spurred Computer Graphics

    NASA Technical Reports Server (NTRS)

    1983-01-01

    Dicomed Corporation was asked by NASA in the early 1970s to develop processing capabilities for recording images sent from Mars by Viking spacecraft. The company produced a film recorder which increased the intensity levels and the capability for color recording. This development led to a strong technology base resulting in sophisticated computer graphics equipment. Dicomed systems are used to record CAD (computer aided design) and CAM (computer aided manufacturing) equipment, to update maps and produce computer generated animation.

  14. Introduction to Quantum Computation

    NASA Astrophysics Data System (ADS)

    Ekert, A.

    A computation is a physical process. It may be performed by a piece of electronics or on an abacus, or in your brain, but it is a process that takes place in nature and as such it is subject to the laws of physics. Quantum computers are machines that rely on characteristically quantum phenomena, such as quantum interference and quantum entanglement in order to perform computation. In this series of lectures I want to elaborate on the computational power of such machines.

  15. COMPUTATIONAL SCIENCE CENTER

    SciTech Connect

    DAVENPORT,J.

    2004-11-01

    The Brookhaven Computational Science Center brings together researchers in biology, chemistry, physics, and medicine with applied mathematicians and computer scientists to exploit the remarkable opportunities for scientific discovery which have been enabled by modern computers. These opportunities are especially great in computational biology and nanoscience, but extend throughout science and technology and include for example, nuclear and high energy physics, astrophysics, materials and chemical science, sustainable energy, environment, and homeland security.

  16. Quantum computing and probability.

    PubMed

    Ferry, David K

    2009-11-25

    Over the past two decades, quantum computing has become a popular and promising approach to trying to solve computationally difficult problems. Missing in many descriptions of quantum computing is just how probability enters into the process. Here, we discuss some simple examples of how uncertainty and probability enter, and how this and the ideas of quantum computing challenge our interpretations of quantum mechanics. It is found that this uncertainty can lead to intrinsic decoherence, and this raises challenges for error correction.

  17. Nanoelectronics: Metrology and Computation

    SciTech Connect

    Lundstrom, Mark; Clark, Jason V.; Klimeck, Gerhard; Raman, Arvind

    2007-09-26

    Research in nanoelectronics poses new challenges for metrology, but advances in theory, simulation and computing and networking technology provide new opportunities to couple simulation and metrology. This paper begins with a brief overview of current work in computational nanoelectronics. Three examples of how computation can assist metrology will then be discussed. The paper concludes with a discussion of how cyberinfrastructure can help connect computing and metrology using the nanoHUB (www.nanoHUB.org) as a specific example.

  18. Expanding Computer Service with Personal Computers.

    ERIC Educational Resources Information Center

    Bomzer, Herbert

    1983-01-01

    A planning technique, the mission justification document, and the evaluation procedures developed at Central Michigan University to ensure the orderly growth of computer-dependent resources within the constraints of tight budgets are described. (Author/MLW)

  19. Computer Literacy. Focus 11.

    ERIC Educational Resources Information Center

    Benderson, Albert

    One of a series on the responses by the Educational Testing Service (ETS) and others to critical problems in education, this overview addresses a variety of issues related to computer literacy. Topics discussed include the pace of the transition to the computer age, the development of microprocessors, and the computer as fad or revolution.…

  20. BNL ATLAS Grid Computing

    ScienceCinema

    Michael Ernst

    2016-07-12

    As the sole Tier-1 computing facility for ATLAS in the United States and the largest ATLAS computing center worldwide Brookhaven provides a large portion of the overall computing resources for U.S. collaborators and serves as the central hub for storing,