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Sample records for inrem ii computer

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

    SciTech Connect

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

    1981-05-01

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

  2. Distributed Computing at Belle II

    NASA Astrophysics Data System (ADS)

    Bansal, Vikas; Belle Collaboration, II

    2016-03-01

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

  3. Computer Applications I & II. Revised.

    ERIC Educational Resources Information Center

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

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

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

    Code of Federal Regulations, 2011 CFR

    2011-01-01

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

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

    Code of Federal Regulations, 2010 CFR

    2010-01-01

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

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

    Code of Federal Regulations, 2012 CFR

    2012-01-01

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

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

    SciTech Connect

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

    1993-03-01

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

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

    SciTech Connect

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

    1993-01-01

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

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

    Code of Federal Regulations, 2014 CFR

    2014-01-01

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

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

    Code of Federal Regulations, 2013 CFR

    2013-01-01

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

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

    Federal Register 2010, 2011, 2012, 2013, 2014

    2010-10-19

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

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

    EPA Science Inventory

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

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

    ERIC Educational Resources Information Center

    Falleur, David M.

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

  14. Computing Models of CDF and D0 in Run II

    SciTech Connect

    Lammel, S.

    1997-05-01

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

  15. Job monitoring on DIRAC for Belle II distributed computing

    NASA Astrophysics Data System (ADS)

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

    2015-12-01

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

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

    SciTech Connect

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

    2004-12-01

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

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

    ERIC Educational Resources Information Center

    Spoerri, Peter

    1990-01-01

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

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

    ERIC Educational Resources Information Center

    Tecnica Education Corp., San Carlos, CA.

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

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

    EPA Science Inventory

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

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

    ERIC Educational Resources Information Center

    Personal Computing, 1981

    1981-01-01

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

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

    ERIC Educational Resources Information Center

    Hedlund, James L.; And Others

    1985-01-01

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

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

    PubMed

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

    2011-05-01

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

  3. 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.

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

    ERIC Educational Resources Information Center

    Carr, Brian

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

  5. Computer Programs for Chemistry Experiments I and II.

    ERIC Educational Resources Information Center

    Reynard, Dale C.

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

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

    ERIC Educational Resources Information Center

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

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

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

    PubMed

    Finkler, S A

    1991-09-01

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

  8. Accelerating Scientific Discovery Through Computation and Visualization II

    PubMed Central

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

    2002-01-01

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

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

    NASA Astrophysics Data System (ADS)

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

    2014-06-01

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

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

    NASA Astrophysics Data System (ADS)

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

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

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

    NASA Technical Reports Server (NTRS)

    1991-01-01

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

  15. 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.

  16. Phase II Final Report Computer Optimization of Electron Guns

    SciTech Connect

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

    2011-04-15

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

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

    SciTech Connect

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

    1995-08-02

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

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

    NASA Astrophysics Data System (ADS)

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

    2015-11-01

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

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

    SciTech Connect

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

    1987-01-01

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

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

    NASA Astrophysics Data System (ADS)

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

    2014-02-01

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

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

    NASA Astrophysics Data System (ADS)

    Elishakoff, I.; Sarlin, N.

    2016-06-01

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

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

    ERIC Educational Resources Information Center

    Pollard, Jim

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

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

    PubMed Central

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

    1971-01-01

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

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

    PubMed

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

    2012-03-01

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

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

    NASA Astrophysics Data System (ADS)

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

    1991-12-01

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

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

    PubMed

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

    2016-06-01

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

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

    SciTech Connect

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

    1987-10-01

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

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

    SciTech Connect

    David P. Colton

    2007-02-28

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

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

    SciTech Connect

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

    1987-09-01

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

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

    PubMed

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

    2015-03-17

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

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

    PubMed Central

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

    2011-01-01

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

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

    PubMed Central

    Karagiannis, Jim

    2014-01-01

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

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

    SciTech Connect

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

    1986-03-01

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

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

    SciTech Connect

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

    1994-10-01

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

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

    SciTech Connect

    Gartling, D.K.

    1996-05-01

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

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

    NASA Astrophysics Data System (ADS)

    Sellepack, Steven Matthew

    2000-12-01

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

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

    PubMed Central

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

    1990-01-01

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

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

    ERIC Educational Resources Information Center

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

    2008-01-01

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

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

    PubMed

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

    2009-04-16

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

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

    PubMed

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

    2015-07-01

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

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

    ERIC Educational Resources Information Center

    Rubin, Michael Rogers

    1988-01-01

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

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

    SciTech Connect

    Dunn, W.N.

    1998-03-01

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

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

    ERIC Educational Resources Information Center

    Baird, William E.

    1986-01-01

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

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

    ERIC Educational Resources Information Center

    Lloyd, Jo; And Others

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

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

    SciTech Connect

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

    2014-06-15

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

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

    ERIC Educational Resources Information Center

    District of Columbia Public Schools, Washington, DC.

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

  7. 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…

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

    ERIC Educational Resources Information Center

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

    2010-01-01

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

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

    ERIC Educational Resources Information Center

    Hartmann, Heidi I., Ed.; And Others

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

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

    SciTech Connect

    Rodríguez, Ósmar; Clocchiatti, Alejandro; Hamuy, Mario

    2014-12-01

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

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

    EPA Science Inventory

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

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

    NASA Astrophysics Data System (ADS)

    Gholivand, Khodayar; Molaei, Foroogh; Thibonnet, Jérôme

    2015-07-01

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

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

    ERIC Educational Resources Information Center

    Butler, A. K.; And Others

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

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

    NASA Astrophysics Data System (ADS)

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

    2012-06-01

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

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

    SciTech Connect

    Arrathoon, R.

    1990-01-01

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

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

    SciTech Connect

    Morgera, S.D.

    1987-01-01

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

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

    NASA Astrophysics Data System (ADS)

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

    2009-01-01

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

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

    PubMed

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

    2016-03-01

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

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

    SciTech Connect

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

    1997-02-01

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

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

    PubMed

    Tadmor, R; New, P F

    1978-01-01

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

  1. 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)

  2. 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.

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

    ERIC Educational Resources Information Center

    Kugel, Peter

    1985-01-01

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

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

    ERIC Educational Resources Information Center

    Browning, Philip; And Others

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

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

    SciTech Connect

    Hardie, R.W.

    1981-11-01

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

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

    ERIC Educational Resources Information Center

    Daly, Judith; And Others

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

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

    ERIC Educational Resources Information Center

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

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

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

    NASA Astrophysics Data System (ADS)

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

    2008-08-01

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

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

    PubMed

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

    2008-08-21

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

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

    PubMed Central

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

    2014-01-01

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

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

    SciTech Connect

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

    1983-08-01

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

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

    NASA Technical Reports Server (NTRS)

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

    1985-01-01

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

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

    SciTech Connect

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

    1997-02-01

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

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

    NASA Technical Reports Server (NTRS)

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

    2008-01-01

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

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

    SciTech Connect

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

    1985-04-01

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

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

    PubMed Central

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

    2014-01-01

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

  17. 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.

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

    PubMed

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

    2015-01-01

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

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

    SciTech Connect

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

    1984-08-01

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

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

    NASA Technical Reports Server (NTRS)

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

    1972-01-01

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

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

    SciTech Connect

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

    2009-05-29

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

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

    NASA Astrophysics Data System (ADS)

    Brooks, Jason W.; Matzner, Richard

    2016-07-01

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

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

    PubMed

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

    2016-07-20

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

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

    NASA Astrophysics Data System (ADS)

    Gnedin, Nickolay Y.; Kaurov, Alexander A.

    2014-09-01

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

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

    NASA Astrophysics Data System (ADS)

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

    1999-03-01

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

  6. 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.

  7. 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.

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

    NASA Astrophysics Data System (ADS)

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

    2011-11-01

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

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

    PubMed

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

    1992-03-01

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

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

    PubMed

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

    2016-04-01

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

  12. 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.

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

    PubMed

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

    2014-07-01

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

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

    PubMed Central

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

    2014-01-01

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

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

    NASA Astrophysics Data System (ADS)

    Guillot, Bertrand; Sator, Nicolas

    2007-09-01

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

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

    ERIC Educational Resources Information Center

    Department of Education, Washington, DC.

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

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

    NASA Astrophysics Data System (ADS)

    Seoane, Beatriz; Janus Collaboration Collaboration

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

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

    NASA Astrophysics Data System (ADS)

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

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

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

    PubMed

    Kalinauskiene, Egle; Balnyte, Ruta; Naudziunas, Albinas

    2016-01-01

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

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

    PubMed 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

  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

    2016-01-01

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

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

    PubMed Central

    Khumsarn, Nattida; Patanaporn, Virush; Jotikasthira, Dhirawat

    2016-01-01

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

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

    ERIC Educational Resources Information Center

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

    1997-01-01

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

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

    PubMed

    Chen, Yiling; Dong, Hao; Zhang, Huichun

    2016-01-01

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

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

    PubMed

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

    2015-09-01

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

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

    SciTech Connect

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

    2010-12-15

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

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

    NASA Technical Reports Server (NTRS)

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

    2007-01-01

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

  8. 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…

  9. 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…

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

    NASA Astrophysics Data System (ADS)

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

    2004-05-01

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

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

    ERIC Educational Resources Information Center

    Kaskowitz, David; Suppes, Patrick

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

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

    PubMed

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

    2016-04-01

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

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

    NASA Technical Reports Server (NTRS)

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

    1990-01-01

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

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

    NASA Technical Reports Server (NTRS)

    Srokowski, A. J.

    1994-01-01

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

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

    PubMed

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

    2012-07-01

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

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

    NASA Astrophysics Data System (ADS)

    Sayin, Koray; Karakaş, Duran

    2014-11-01

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

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

    PubMed

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

    2016-01-01

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

  18. 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

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

    NASA Astrophysics Data System (ADS)

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

    2001-06-01

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

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

    NASA Astrophysics Data System (ADS)

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

    2008-04-01

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

  1. 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

  2. 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

  3. 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.

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

    NASA Technical Reports Server (NTRS)

    Matsuda, Y.; Crawford, F. W.

    1975-01-01

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

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

    NASA Technical Reports Server (NTRS)

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

    2000-01-01

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

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

    PubMed

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

    1995-07-21

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

  7. 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.

  8. 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.

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

    PubMed

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

    1981-01-01

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

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

    NASA Astrophysics Data System (ADS)

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

    2016-06-01

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

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

    SciTech Connect

    Szczykutowicz, Timothy P.; Mistretta, Charles A.

    2013-02-15

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

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

    PubMed Central

    Szczykutowicz, Timothy P.; Mistretta, Charles A.

    2013-01-01

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

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

    PubMed Central

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

    1995-01-01

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

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

    NASA Astrophysics Data System (ADS)

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

    2016-01-01

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

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

    PubMed

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

    2015-01-01

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

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

    PubMed Central

    Jackson, Graham E.

    2014-01-01

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

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

    PubMed

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

    2013-09-27

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

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

    PubMed Central

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

    2007-01-01

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

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

    SciTech Connect

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

    2009-06-01

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

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

    PubMed Central

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

    2014-01-01

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

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

    PubMed Central

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

    2013-01-01

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

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

    NASA Astrophysics Data System (ADS)

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

    2016-02-01

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

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

    SciTech Connect

    Xu, Jiancong; Smith, Jeremy C

    2010-10-01

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

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

    SciTech Connect

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

    2000-05-15

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

  5. Belle II production system

    NASA Astrophysics Data System (ADS)

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

    2015-12-01

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

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

    ERIC Educational Resources Information Center

    Ryan-Jones, Rebecca E.; And Others

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

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

    SciTech Connect

    Gartling, D.K.

    1996-05-01

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

  9. The Computer Bulletin Board.

    ERIC Educational Resources Information Center

    Batt, Russell H., Ed.

    1990-01-01

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

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

    ERIC Educational Resources Information Center

    Concheiro, A. Alonso, Ed.; And Others

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

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

    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.

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

    PubMed

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

    2014-09-15

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

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

    PubMed Central

    Zhang, Qi; Gao, Bin; Chang, Yu

    2016-01-01

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

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

    PubMed

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

    2013-02-01

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

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

    NASA Astrophysics Data System (ADS)

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

    2016-07-01

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

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

    PubMed Central

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

    2010-01-01

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

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

    PubMed

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

    2014-09-01

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

  18. 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. 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…

  20. 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...

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

    ERIC Educational Resources Information Center

    Hansen, Duncan N.; And Others

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

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

    SciTech Connect

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

    1990-05-01

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

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

    PubMed

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

    2016-07-15

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

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

    PubMed

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

    2015-03-16

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

  5. Computer Center: Software Review.

    ERIC Educational Resources Information Center

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

    1988-01-01

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

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

    PubMed

    Castell, J A; Castell, D O

    1986-11-01

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

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

    SciTech Connect

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

    2015-02-15

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

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

    SciTech Connect

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

    1982-09-01

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

  9. Utilizing clouds for Belle II

    NASA Astrophysics Data System (ADS)

    Sobie, R. J.

    2015-12-01

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

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

    NASA Astrophysics Data System (ADS)

    Zhang, Xiaoming; Ghoniem, Ahmed F.

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

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

    NASA Astrophysics Data System (ADS)

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

    2016-04-01

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

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

    NASA Astrophysics Data System (ADS)

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

    2016-07-01

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

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

    PubMed

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

    2009-04-01

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

  14. 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

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

    PubMed

    Letcher, J H

    1989-01-01

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

  16. 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.

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

    PubMed

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

    2005-08-01

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

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

    PubMed

    Wills, C; Miller, C

    1976-02-01

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

  19. The Computer Bulletin Board.

    ERIC Educational Resources Information Center

    Batt, Russell, Ed.

    1988-01-01

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

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

    PubMed

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

    2014-06-01

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

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

    NASA Astrophysics Data System (ADS)

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

    2008-09-01

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

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

    PubMed

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

    2007-02-12

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

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

    PubMed

    Sen, Dipankar; Randall, Clifford W

    2008-07-01

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

  4. 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.

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

    PubMed

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

    2015-02-25

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

  6. 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.

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

    NASA Astrophysics Data System (ADS)

    Latypov, A. F.

    2009-03-01

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

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

    PubMed

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

    2014-05-01

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

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

    NASA Astrophysics Data System (ADS)

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

    1987-05-01

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

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

    PubMed

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

    2015-06-01

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

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

    PubMed

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

    2011-01-01

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

  12. Run II data analysis on the grid

    SciTech Connect

    Igor Mandrichenko, Igor Terekhov and Frank Wurthwein

    2002-12-02

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

  13. 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.

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

    PubMed

    Sesé, Luis M; Bailey, Lorna E

    2007-04-28

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

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

    PubMed

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

    2015-12-01

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

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

    NASA Astrophysics Data System (ADS)

    Lefor, A. T.

    2014-07-01

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

  17. Juno II

    NASA Technical Reports Server (NTRS)

    1959-01-01

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

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

    PubMed

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

    2010-01-21

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

  19. 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

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

    NASA Astrophysics Data System (ADS)

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

    2016-11-01

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

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

    NASA Astrophysics Data System (ADS)

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

    2014-09-01

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

  2. Photosystem II

    ScienceCinema

    James Barber

    2010-09-01

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

  3. 20 CFR 226.11 - Employee tier II.

    Code of Federal Regulations, 2013 CFR

    2013-04-01

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

  4. 20 CFR 226.11 - Employee tier II.

    Code of Federal Regulations, 2014 CFR

    2014-04-01

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

  5. 20 CFR 226.11 - Employee tier II.

    Code of Federal Regulations, 2012 CFR

    2012-04-01

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

  6. 20 CFR 226.11 - Employee tier II.

    Code of Federal Regulations, 2010 CFR

    2010-04-01

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

  7. 20 CFR 226.11 - Employee tier II.

    Code of Federal Regulations, 2011 CFR

    2011-04-01

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

  8. Predictive Models and Computational Toxicology (II IBAMTOX)

    EPA Science Inventory

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

  9. Computers and Computer Resources.

    ERIC Educational Resources Information Center

    Bitter, Gary

    1980-01-01

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

  10. Welding II.

    ERIC Educational Resources Information Center

    Allegheny County Community Coll., Pittsburgh, PA.

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

  11. 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 .   ...

  12. Juno II

    NASA Technical Reports Server (NTRS)

    1959-01-01

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

  13. Computer Series, 89.

    ERIC Educational Resources Information Center

    Moore, John W., Ed.

    1988-01-01

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

  14. How One Computer Science Program Grew.

    ERIC Educational Resources Information Center

    Adams, James C.

    1983-01-01

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

  15. PORT II

    NASA Technical Reports Server (NTRS)

    Muniz, Beau

    2009-01-01

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

  16. BORE II

    SciTech Connect

    2015-08-01

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

  17. BORE II

    Energy Science and Technology Software Center (ESTSC)

    2015-08-01

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

  18. Micro Channel/Multibus-II Interface Circuit

    NASA Technical Reports Server (NTRS)

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

    1991-01-01

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

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

    PubMed

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

    2015-07-14

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

  20. Computer Reader for the Blind

    NASA Technical Reports Server (NTRS)

    1990-01-01

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

  1. Quantum Computation and Quantum Information

    NASA Astrophysics Data System (ADS)

    Nielsen, Michael A.; Chuang, Isaac L.

    2010-12-01

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

  2. Project Final Report: HPC-Colony II

    SciTech Connect

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

    2013-11-01

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

  3. Computer Music

    NASA Astrophysics Data System (ADS)

    Cook, Perry R.

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

  4. Computer Music

    NASA Astrophysics Data System (ADS)

    Cook, Perry

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

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

    ERIC Educational Resources Information Center

    Los Angeles Community Coll. District, CA.

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

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

    ERIC Educational Resources Information Center

    Lazewnik, Grainom

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

  7. Pygmalion's Computer.

    ERIC Educational Resources Information Center

    Peelle, Howard A.

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

  8. Global computing for bioinformatics.

    PubMed

    Loewe, Laurence

    2002-12-01

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

  9. Advanced flight computers for planetary exploration

    NASA Astrophysics Data System (ADS)

    Stephenson, R. Rhoads

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

  10. Advanced flight computers for planetary exploration

    NASA Technical Reports Server (NTRS)

    Stephenson, R. Rhoads

    1988-01-01

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