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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. Wireless Computing Architecture II

    DTIC Science & Technology

    2010-11-01

    responsible for running computation tasks as well as storing HDFS data blocks. This arrangement is consistent with that of Amazon Elastic MapReduce clusters ...unpredictable application demands and large data sets. For example, application demands may change in response to sudden weather shifts or ―surprise...comparing TCP throughput distributions for model-generated traces against those for actual traces randomly sampled from field data . Our modeling

  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, 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...

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

    Code of Federal Regulations, 2014 CFR

    2014-01-01

    ... equations II-1 and II-2. This table contains annual fuel price indices for distillate oil, residual oil... i = MPB where: FPB i = Price of the proposed fuel (distillate oil, residual oil, or natural gas) in... 10 Energy 4 2014-01-01 2014-01-01 false Fuel Price Computation II Appendix II to Part 504...

  7. 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... example fuel price and inflation indices based on the latest data appearing in the Energy...

  8. 75 FR 64258 - Cloud Computing Forum & Workshop II

    Federal Register 2010, 2011, 2012, 2013, 2014

    2010-10-19

    ... National Institute of Standards and Technology Cloud Computing Forum & Workshop II AGENCY: National... announces the Cloud Computing Forum & Workshop II to be held on November 4 and 5, 2010. This workshop will provide information on a Cloud Computing Roadmap Strategy as well as provide an updated status on...

  9. 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...

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

    Code of Federal Regulations, 2013 CFR

    2013-01-01

    ... II-2. This table contains annual fuel price indices for distillate oil, residual oil, natural gas...=Price of the proposed fuel (distillate oil, residual oil, or natural gas) in year i. MPB=The current... 10 Energy 4 2013-01-01 2013-01-01 false Fuel Price Computation II Appendix II to Part 504...

  11. Computer Mathematics: An Introduction. Part II.

    ERIC Educational Resources Information Center

    New York City Board of Education, Brooklyn, NY. Div. of Curriculum and Instruction.

    This document describes a mathematics course that uses the computer to solve mathematics problems. It was developed to be used with students who have completed at least one year of general mathematics or are not achieving success in the traditional mathematics program. The course is intended to review, reinforce, and extend concepts included in…

  12. 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…

  13. Modeling fluid dynamics on type II quantum computers

    NASA Astrophysics Data System (ADS)

    Scoville, James; Weeks, David; Yepez, Jeffrey

    2006-03-01

    A quantum algorithm is presented for modeling the time evolution of density and flow fields governed by classical equations, such as the diffusion equation, the nonlinear Burgers equation, and the damped wave equation. The algorithm is intended to run on a type-II quantum computer, a parallel quantum computer consisting of a lattice of small type I quantum computers undergoing unitary evolution and interacting via information interchanges represented by an orthogonal matrices. Information is effectively transferred between adjacent quantum computers over classical communications channels because of controlled state demolition following local quantum mechanical qubit-qubit interactions within each quantum computer. The type-II quantum algorithm presented in this paper describes a methodology for generating quantum logic operations as a generalization of classical operations associated with finite-point group symmetries. The quantum mechanical evolution of multiple qubits within each node is described. Presented is a proof that the parallel quantum system obeys a finite-difference quantum Boltzman equation at the mesoscopic scale, leading in turn to various classical linear and nonlinear effective field theories at the macroscopic scale depending on the details of the local qubit-qubit interactions.

  14. The computer control system of TARN-II

    NASA Astrophysics Data System (ADS)

    Watanabe, Shin-ichi

    1990-08-01

    This paper describes the computer control system of the heavy-ion synchrotron-cooler ring TARN-II. Five CAMAC stations are used for the acceleration and electron-cooling devices and they are controlled by a standard microcomputer through the serial-high-way system. The software development was simplified by using the interpreter language INSBASIC, which is powerful for an accelerator control system. The ramping control of the guiding field of the synchrotron magnet system is also described.

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

    USGS Publications Warehouse

    Bender, Bernice; Perkins, D.M.

    1982-01-01

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

  16. 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.

  17. 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.

  18. 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)

  19. Real-time C Code Generation in Ptolemy II for the Giotto Model of Computation

    DTIC Science & Technology

    2009-05-20

    Real-time C Code Generation in Ptolemy II for the Giotto Model of Computation Shanna-Shaye Forbes Electrical Engineering and Computer Sciences...MAY 2009 2. REPORT TYPE 3. DATES COVERED 00-00-2009 to 00-00-2009 4. TITLE AND SUBTITLE Real-time C Code Generation in Ptolemy II for the Giotto...periodic and there are multiple modes of operation. Ptolemy II is a university based open source modeling and simulation framework that supports model

  20. Belle II grid computing: An overview of the distributed data management system.

    NASA Astrophysics Data System (ADS)

    Bansal, Vikas; Schram, Malachi; Belle Collaboration, II

    2017-01-01

    The Belle II experiment at the SuperKEKB collider in Tsukuba, Japan, will start physics data taking in 2018 and will accumulate 50/ab of e +e- collision data, about 50 times larger than the data set of the Belle experiment. The computing requirements of Belle II are comparable to those of a Run I LHC experiment. Computing at this scale requires efficient use of the compute grids in North America, Asia and Europe and will take advantage of upgrades to the high-speed global network. We present the architecture of data flow and data handling as a part of the Belle II computing infrastructure.

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

    ERIC Educational Resources Information Center

    Tecnica Education Corp., San Carlos, CA.

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

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

    EPA Science Inventory

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

  3. Multi-Rate Digital Control Systems with Simulation Applications. Volume II. Computer Algorithms

    DTIC Science & Technology

    1980-09-01

    34 ~AFWAL-TR-80-31 01 • • Volume II L IL MULTI-RATE DIGITAL CONTROL SYSTEMS WITH SIMULATiON APPLICATIONS Volume II: Computer Algorithms DENNIS G. J...29 Ma -8 - Volume II. Computer Algorithms ~ / ’+ 44MWLxkQT N Uwe ~~ 4 ~jjskYIF336l5-79-C-369~ 9. PER~rORMING ORGANIZATION NAME AND ADDRESS IPROG AMEL...additional options. The analytical basis for the computer algorithms is discussed in Ref. 12. However, to provide a complete description of the program, some

  4. Effects of Computer-Assisted Jigsaw II Cooperative Learning Strategy on Physics Achievement and Retention

    ERIC Educational Resources Information Center

    Gambari, Isiaka Amosa; Yusuf, Mudasiru Olalere

    2016-01-01

    This study investigated the effects of computer-assisted Jigsaw II cooperative strategy on physics achievement and retention. The study also determined how moderating variables of achievement levels as it affects students' performance in physics when Jigsaw II cooperative learning is used as an instructional strategy. Purposive sampling technique…

  5. Planetary entry aerothermodynamics. II - Computational analyses and flight experience

    NASA Technical Reports Server (NTRS)

    Olstad, W. B.

    1974-01-01

    Limitations concerning the possibility to simulate all the significant flow and thermal phenomena occurring during the entry of a space vehicle into a planetary atmosphere make it necessary to rely on computational analyses to obtain the required data for the design of the spacecraft needed for the NASA missions planned for the next two decades. 'Benchmark' computer programs concerned with complete, detailed, and accurate computational solutions of entry problems are considered along with programs representing engineering approximations for cases in which the accuracy provided by the benchmark programs is not needed. The information obtainable by computational analysis has to be supplemented by actual flight experience in order to meet the goals of the NASA entry-technology program. The individual space missions planned for the coming years are examined together with the possibilities for obtaining the data needed to satisfy the entry requirements in each case.

  6. NMR System for a Type II Quantum Computer

    DTIC Science & Technology

    2007-06-01

    26:1484-1509, 1997. [3] R. Feynman . Simulating physics with computers. International Journal of Theoretical Physics , 21(6-7):467-488, 1982. [4] S...and J. Ford. Stochastic behavior in classical and quantum hamiltonian systems. Lecture Notes in Physics , 93:334, 1979. [17] Z. Chen, J. Yepez, and D...1987. [36] R. P. Feynman . Simulating physics with computers. International Journal of Theo- retical Physics , 21(6-7):467-488, 1981/82. [37] E. M

  7. Computer simulation of vortex pinning in type II superconductors. II. Random point pins

    NASA Astrophysics Data System (ADS)

    Brandt, E. H.

    1983-10-01

    Pinning of vortices in a type II superconductor by randomly positioned identical point pins is simulated using the two-dimensional method described in a previous paper (Part I). The system is characterized by the vortex and pin numbers ( N v , N p ), the vortex and pin interaction ranges ( R v , R p ), and the amplitude of the pin potential A p . The computation is performed for many cases: dilute or dense, sharp or soft, attractive or repulsive, weak or strong pins, and ideal or amorphous vortex lattice. The total pinning force F as a function of the mean vortex displacement X increases first linearly (over a distance usually much smaller than the vortex spacing and than R p ) and then saturates, fluctuating about its averagebar F. We interpretbar F as the maximum pinning force j c B of a large specimen. For weak pins the prediction of Larkin and Ovchinnikov for two-dimensional collective pinning is confirmed:bar F=const·bar W/ R p c 66, wherebar W is the mean square pinning force and c 66 is the shear modulus of the vortex lattice. If the initial vortex lattice is chosen highly defective (“amorphous”) the constant is 1.3 3 times larger than for the ideal triangular lattice. This finding may explain the often observed “history effect”. The functionbar F( A p ) exhibits a jump, which for dilute, sharp, attractive pins occurs close to the “threshold value” predicted for isolated pins by Labusch. This jump reflects the onset of plastic deformation of the vortex lattice, and in some cases of vortex trapping, but is not a genuine threshold. For strong pinsbar F˜( N p bar W)1/2 approaches the direct summation limit. For both weak and strong pinning j c B is related to the mean square actual (not maximum) force of each pin. This mean square in general is not proportional to A {/p 2} but, due to relaxation of the vortex lattice, may be smaller or larger than its rigid-lattice limit. Therefore, simple power laws j c ˜ n p A {/p 2} or j c ˜ n p A p in

  8. 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…

  9. Long Range Plan for Embedded Computer Systems Support. Volume II

    DTIC Science & Technology

    1981-10-01

    Configuration M anagem ent ..................................................... 5-1-0 5-4. Administrative Initiatives Related to Organizational S tru ctu...studies and ongoing activities such as the "Computer Technology Forecast and Weapon System Impact Study" (COMTEC-2000), 1-7 I_. All 0. 0) U o~ 0 0 Q 0 0 U...the major impacts of multiuse ECS is on the System and Item Managers. The assign- ment of an ECS to an SM and/or IM has serious ramifications from

  10. Computer Systems Acquisition Metrics Handbook. Volume II. Quality Factor Modules.

    DTIC Science & Technology

    1982-05-01

    AD- A120 376 SYSTEMS ARCH4ITECTS INC RtANDOLPH MASS F/ O 9/2CCOM4PUTER SYSTEMS ACQUISITION METRICS MAN09M@. VOLUME It. QUALI -ETC iuMAT 82 FIft2 8-C...components of the "COMPUTER SYSTEMS ACQUISITION METRICS HANDBOOK". le Cj co-i " z/%a 4 • \\ // INTRODUCTION AND INSTRUCTIONS FOR CORRECTNESS MODULE...rr LE ~M M 1inT DRS4I- UALTG i MSIGNUT M0 JI PJM.DGIWn MaN TU IE ESD PIRMJCrS, FOR TEST AND INTEGRATION PHASE Apply the Preliminary Design Worksheets

  11. 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

  12. COMPUTATIONAL SIMULATION OF REFRIGERATION PROCESS FOR BEPC II SUPERCONDUCTING FACILITIES.

    SciTech Connect

    WANG,L.JIA,L.X.DU,H.P.YANG,G.D.

    2003-09-22

    The main challenge to build the cryogenic system for the Beijing Electron-Positron Collider Upgrade is to accommodate the strong differences among three types of superconducting devices with regard to their structure, location, as well as the cryogenic operating requirement. Three kinds of cooling methods are applied in the overall cryogenic system, saturated liquid helium cooling for the SRF cavities, single-phase helium cooling for the SCQ magnets, and two-phase helium cooling for the SSM solenoid. The optimization for the BEPCII cryogenic system was carried out by using a large-scale computational simulation package. This paper presents thermal parameters and numerical analyses for the BEPCII cryogenic system.

  13. 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.

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

    PubMed

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

    2014-06-14

    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.

  15. 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.

  16. 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.

  17. 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.

  18. New variational bounds on convective transport. II. Computations and implications

    NASA Astrophysics Data System (ADS)

    Souza, Andre; Tobasco, Ian; Doering, Charles R.

    2016-11-01

    We study the maximal rate of scalar transport between parallel walls separated by distance h, by an incompressible fluid with scalar diffusion coefficient κ. Given velocity vector field u with intensity measured by the Péclet number Pe =h2 < | ∇ u |2 >1/2 / κ (where < . > is space-time average) the challenge is to determine the largest enhancement of wall-to-wall scalar flux over purely diffusive transport, i.e., the Nusselt number Nu . Variational formulations of the problem are studied numerically and optimizing flow fields are computed over a range of Pe . Implications of this optimal wall-to-wall transport problem for the classical problem of Rayleigh-Bénard convection are discussed: the maximal scaling Nu Pe 2 / 3 corresponds, via the identity Pe2 = Ra (Nu - 1) where Ra is the usual Rayleigh number, to Nu Ra 1 / 2 as Ra -> ∞ . Supported in part by National Science Foundation Graduate Research Fellowship DGE-0813964, awards OISE-0967140, PHY-1205219, DMS-1311833, and DMS-1515161, and the John Simon Guggenheim Memorial Foundation.

  19. The Development of a Computer-Directed Training Subsystem and Computer Operator Training Material for the Air Force Phase II Base Level System. Final Report.

    ERIC Educational Resources Information Center

    System Development Corp., Santa Monica, CA.

    The design, development, and evaluation of an integrated Computer-Directed Training Subsystem (CDTS) for the Air Force Phase II Base Level System is described in this report. The development and evaluation of a course to train computer operators of the Air Force Phase II Base Level System under CDTS control is also described. Detailed test results…

  20. 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.

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

    PubMed

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

    2015-09-01

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

  2. 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.

  3. 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…

  4. Conformational Effects on the Circular Dichroism of Human Carbonic Anhydrase II: A Multilevel Computational Study

    PubMed Central

    Karabencheva-Christova, Tatyana G.; Carlsson, Uno; Balali-Mood, Kia; Black, Gary W.; Christov, Christo Z.

    2013-01-01

    Circular Dichroism (CD) spectroscopy is a powerful method for investigating conformational changes in proteins and therefore has numerous applications in structural and molecular biology. Here a computational investigation of the CD spectrum of the Human Carbonic Anhydrase II (HCAII), with main focus on the near-UV CD spectra of the wild-type enzyme and it seven tryptophan mutant forms, is presented and compared to experimental studies. Multilevel computational methods (Molecular Dynamics, Semiempirical Quantum Mechanics, Time-Dependent Density Functional Theory) were applied in order to gain insight into the mechanisms of interaction between the aromatic chromophores within the protein environment and understand how the conformational flexibility of the protein influences these mechanisms. The analysis suggests that combining CD semi empirical calculations, crystal structures and molecular dynamics (MD) could help in achieving a better agreement between the computed and experimental protein spectra and provide some unique insight into the dynamic nature of the mechanisms of chromophore interactions. PMID:23526922

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

    PubMed Central

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

    2015-01-01

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

  6. 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

    2012-03-05

    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

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

    NASA Astrophysics Data System (ADS)

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

    2015-11-01

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

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

    SciTech Connect

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

    1987-10-01

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

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

    PubMed

    Jakubikova, Elena; Bowman, David N

    2015-05-19

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

  10. Computational studies of the O2-evolving complex of photosystem II and biomimetic oxomanganese complexes

    PubMed Central

    Sproviero, Eduardo M.; Gascón, José A.; McEvoy, James P.; Brudvig, Gary W.; Batista, Victor S.

    2008-01-01

    In recent years, there has been considerable interest in studies of catalytic metal clusters in metalloproteins based on Density Functional Theory (DFT) quantum mechanics/molecular mechanics (QM/MM) hybrid methods. These methods explicitly include the perturbational influence of the surrounding protein environment on the structural/functional properties of the catalytic centers. In conjunction with recent breakthroughs in X-ray crystallography and advances in spectroscopic and biophysical studies, computational chemists are trying to understand the structural and mechanistic properties of the oxygen-evolving complex (OEC) embedded in photosystem II (PSII). Recent studies include the development of DFT-QM/MM computational models of the Mn4Ca cluster, responsible for photosynthetic water oxidation, and comparative quantum mechanical studies of biomimetic oxomanganese complexes. A number of computational models, varying in oxidation and protonation states and ligation of the catalytic center by amino acid residues, water, hydroxide and chloride have been characterized along the PSII catalytic cycle of water splitting. The resulting QM/MM models are consistent with available mechanistic data, Fourier-transform infrared (FTIR) spectroscopy, X-ray diffraction data and extended X-ray absorption fine structure (EXAFS) measurements. Here, we review these computational efforts focused towards understanding the catalytic mechanism of water oxidation at the detailed molecular level. PMID:19190716

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

    SciTech Connect

    David P. Colton

    2007-02-28

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

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

    SciTech Connect

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

    1987-09-01

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

  13. Computer simulation of Zn(II) speciation and effect of Gd(III) on Zn(II) speciation in human blood plasma.

    PubMed

    Wang, Jinping; Zhang, Haiyuan; Yang, Kuiyue; Niu, Chunji; Ni, Jiazuan

    2003-01-01

    The speciation and distribution of Zn(II) and the effect of Gd(III) on Zn(II) speciation in human blood plasma were studied by computer simulation. The results show that, in normal blood plasma, the most predominant species of Zn(II) are [Zn(HSA)] (58.2%), [Zn(IgG)](20.1%), [Zn(Tf)] (10.4%), ternary complexes of [Zn(Cit)(Cys)] (6.6%) and of [Zn(Cys)(His)H] (1.6%), and the binary complex of [Zn(Cys)2H] (1.2%). When zinc is deficient, the distribution of Zn(II) species is similar to that in normal blood plasma. Then, the distribution changes with increasing zinc(II) total concentration. Overloading Zn(II) is initially mainly bound to human serum albumin (HSA). As the available amount of HSA is exceeded, phosphate metal and carbonate metal species are established. Gd(III) entering human blood plasma predominantly competes for phosphate and carbonate to form precipitate species. However, Zn(II) complexes with phosphate and carbonate are negligible in normal blood plasma, so Gd(III) only have a little effect on zinc(II) species in human blood plasma at a concentration above 1.0 x 10(-4) M.

  14. What computational chemistry and magnetic resonance reveal concerning the oxygen evolving centre in Photosystem II.

    PubMed

    Terrett, Richard; Petrie, Simon; Stranger, Rob; Pace, Ron J

    2016-09-01

    Density Functional Theory (DFT) computational studies of the Mn4/Ca Oxygen Evolving Complex (OEC) region of Photosystem II in the paramagnetic S2 and S3 states of the water oxdizing catalytic cycle are described. These build upon recent advances in computationally understanding the detailed S1 state OEC geometries, revealed by the recent high resolution Photosystem II crystal structures of Shen et al., at 1.90Å and 1.95Å (Petrie et al., 2015, Angew. Chem. Int. Ed., 54, 7120). The models feature a 'Low Oxidation Paradigm' assumption for the mean Mn oxidation states in the functional enzyme, with the mean oxidation levels being 3.0, 3.25 and 3.5 in S1, S2 and S3, respectively. These calculations are used to infer magnetic exchange interactions within the coupled OEC cluster, particularly in the Electron Paramagnetic Resonance (EPR)-visible S2 and S3 states. Detailed computational estimates of the intrinsic magnitudes and molecular orientations of the (55)Mn hyperfine tensors in the S2 state are presented. These parameters, together with the resultant spin projected hyperfine values are compared with recent appropriate experimental EPR data (Continuous Wave (CW), Electron-Nuclear Double Resonance (ENDOR) and ELDOR (Electron-Electron Double Resonance)-Detected Nuclear Magnetic Resonance (EDNMR)) from the OEC. It is found that an effective Coupled Dimer magnetic organization of the four Mn in the OEC cluster in the S2 and S3 states is able to quantitatively rationalize the observed (55)Mn hyperfine data. This is consistent with structures we propose to represent the likely state of the OEC in the catalytically active form of the enzyme.

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

    PubMed Central

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

    2014-01-01

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

  16. Computational studies of the electronic, conductivities, and spectroscopic properties of hydrolysed Ru(II) anticancer complexes.

    PubMed

    Adeniyi, Adebayo A; Ajibade, Peter A

    2013-11-01

    The mechanism of activation of metal-based anticancer agents was reported to be through hydrolysis. In this study, computational method was used to gain insight to the correlation between the chemistry of the hydrolysis and the anticancer activities of selected Ru(II)-based complexes. Interestingly, we observed that the mechanism of activation by hydrolysis and their consequential anticancer activities is associated with favourable thermodynamic changes, higher hyperpolarizability (β), lower band-gap and higher first-order net current. The Fermi contact (FC) and spin dipole (SD) are found to be the two most significant Ramsey terms that determine the spin-spin couplings (J(HZ)) of most of the existing bonds in the complexes. Many of the computed properties give insights into the change in the chemistry of the complexes due to hydrolysis. Besides strong correlations of the computed properties to the anticancer activities of the complexes, using the quantum theory of atoms in a molecule (QTAIM) to analyse the spectroscopic properties shows a stronger correlation between the spectroscopic properties of Ru atom to the reported anticancer activities than the sum over of the spectroscopic properties of all atoms in the complexes.

  17. Computational studies of the electronic, conductivities, and spectroscopic properties of hydrolysed Ru(II) anticancer complexes

    NASA Astrophysics Data System (ADS)

    Adeniyi, Adebayo A.; Ajibade, Peter A.

    2013-11-01

    The mechanism of activation of metal-based anticancer agents was reported to be through hydrolysis. In this study, computational method was used to gain insight to the correlation between the chemistry of the hydrolysis and the anticancer activities of selected Ru(II)-based complexes. Interestingly, we observed that the mechanism of activation by hydrolysis and their consequential anticancer activities is associated with favourable thermodynamic changes, higher hyperpolarizability (β), lower band-gap and higher first-order net current. The Fermi contact (FC) and spin dipole (SD) are found to be the two most significant Ramsey terms that determine the spin-spin couplings (J(HZ)) of most of the existing bonds in the complexes. Many of the computed properties give insights into the change in the chemistry of the complexes due to hydrolysis. Besides strong correlations of the computed properties to the anticancer activities of the complexes, using the quantum theory of atoms in a molecule (QTAIM) to analyse the spectroscopic properties shows a stronger correlation between the spectroscopic properties of Ru atom to the reported anticancer activities than the sum over of the spectroscopic properties of all atoms in the complexes.

  18. 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

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

    NASA Astrophysics Data System (ADS)

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

    2016-08-01

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

  20. Synthetic, crystallographic, and computational study of copper(II) complexes of ethylenediaminetetracarboxylate ligands.

    PubMed

    Matović, Zoran D; Miletić, Vesna D; Ćendić, Marina; Meetsma, Auke; van Koningsbruggen, Petra J; Deeth, Robert J

    2013-02-04

    Copper(II) complexes of hexadentate ethylenediaminetetracarboxylic acid type ligands H(4)eda3p and H(4)eddadp (H(4)eda3p = ethylenediamine-N-acetic-N,N',N'-tri-3-propionic acid; H(4)eddadp = ethylenediamine-N,N'-diacetic-N,N'-di-3-propionic acid) have been prepared. An octahedral trans(O(6)) geometry (two propionate ligands coordinated in axial positions) has been established crystallographically for the Ba[Cu(eda3p)]·8H(2)O compound, while Ba[Cu(eddadp)]·8H(2)O is proposed to adopt a trans(O(5)) geometry (two axial acetates) on the basis of density functional theory calculations and comparisons of IR and UV-vis spectral data. Experimental and computed structural data correlating similar copper(II) chelate complexes have been used to better understand the isomerism and departure from regular octahedral geometry within the series. The in-plane O-Cu-N chelate angles show the smallest deviation from the ideal octahedral value of 90°, and hence the lowest strain, for the eddadp complex with two equatorial β-propionate rings. A linear dependence between tetragonality and the number of five-membered rings has been established. A natural bonding orbital analysis of the series of complexes is also presented.

  1. 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.

  2. Computed tomography assessment of temporomandibular joint position and dimensions in patients with class II division 1 and division 2 malocclusions

    PubMed Central

    Ciger, Semra

    2017-01-01

    Background This study aimed to investigate and compare the positions and dimensions of the temporomandibular joint and its components, respectively, in patients with Class II division 1 and division 2 malocclusions. Material and Methods Computed tomography images of 14 patients with Class II division 1 and 14 patients with Class II division 2 malocclusion were included with a mean age of 11.4 ± 1.2 years. The following temporomandibular joint measurements were made with OsiriX medical imaging software program. From the sagittal images, the anterior, superior, and posterior joint spaces and the mandibular fossa depths were measured. From the axial images, the greatest anteroposterior and mediolateral diameters of the mandibular condyles, angles between the long axis of the mandibular condyle and midsagittal plane, and vertical distances from the geometric centers of the condyles to midsagittal plane were measured. The independent samples t-test was used for comparing the measurements between the two sides and between the Class II division 1 and 2 groups. Results No statistically significant differences were observed between the right and left temporomandibular joints; therefore, the data were pooled. There were statistically significant differences between the Class II division 1 and 2 groups with regard to mandibular fossa depth and anterior joint space measurements. Conclusions In Class II patients, the right and left temporomandibular joints were symmetrical. In the Class II division 1 group, the anterior joint space was wider than that in Class II division 2 group, and the mandibular fossa was deeper and wider in the Class II division 1 group. Key words:Temporomandibular joint, Class II malocclusion, Cone beam computed tomography. PMID:28298985

  3. Reversing the relative 3MLCT-3MC order in Fe(ii) complexes using cyclometallating ligands: a computational study aiming at luminescent Fe(ii) complexes.

    PubMed

    Dixon, Isabelle M; Alary, Fabienne; Boggio-Pasqua, Martial; Heully, Jean-Louis

    2015-08-14

    Following a computational approach, the use of strongly electron-donating cyclometallating ligands has allowed us to increase the (3)MC-(3)MLCT gap dramatically in Fe(ii) bis(tridentate) polypyridine complexes, and eventually to reverse the ordering between these states, yielding a (3)MLCT state that is clearly more stable than the (3)MC state. Simultaneously, the quintet excited states ((5)MC and (5)MLCT) are displaced away from the region (in terms of geometry and energy) where classical photophysics occur, allowing us to avoid magnetism. The situation is thus similar to that of classical ruthenium polypyridine complexes. This opens the way towards luminescent iron(ii) complexes, in particular Fe(ii)bis(6-phenyl-2,2'-bipyridine) Fe(NNC)(2).

  4. 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…

  5. Effect of Jigsaw II, Reading-Writing-Presentation, and Computer Animations on the Teaching of "Light" Unit

    ERIC Educational Resources Information Center

    Koç, Yasemin; Yildiz, Emre; Çaliklar, Seyma; Simsek, Ümit

    2016-01-01

    The aim of this study is to determine the effect of Jigsaw II technique, reading-writing-presentation method, and computer animation on students' academic achievements, epistemological beliefs, attitudes towards science lesson, and the retention of knowledge in the "Light" unit covered in the 7th grade. The sample of the study consists…

  6. The Relationship between the Interactive Computer Interview System and the "Praxis II" Principles of Learning and Teaching Test

    ERIC Educational Resources Information Center

    Pruett, Sharon M.

    2012-01-01

    The objective of this study was to compare the relationships between the subtests of the Interactive Computer Interview System and the ETS "Praxis II" Principles of Learning and Teaching examination. In particular, this study compares scores on the ICIS instrument subtests to those gathered from the same classroom teachers on the…

  7. X-Ray Crystallographic Analysis, EPR Studies, and Computational Calculations of a Cu(II) Tetramic Acid Complex

    PubMed Central

    Matiadis, Dimitrios; Tsironis, Dimitrios; Stefanou, Valentina; Igglessi–Markopoulou, Olga; McKee, Vickie; Sanakis, Yiannis; Lazarou, Katerina N.

    2017-01-01

    In this work we present a structural and spectroscopic analysis of a copper(II) N-acetyl-5-arylidene tetramic acid by using both experimental and computational techniques. The crystal structure of the Cu(II) complex was determined by single crystal X-ray diffraction and shows that the copper ion lies on a centre of symmetry, with each ligand ion coordinated to two copper ions, forming a 2D sheet. Moreover, the EPR spectroscopic properties of the Cu(II) tetramic acid complex were also explored and discussed. Finally, a computational approach was performed in order to obtain a detailed and precise insight of product structures and properties. It is hoped that this study can enrich the field of functional supramolecular systems, giving place to the formation of coordination-driven self-assembly architectures. PMID:28316540

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

    PubMed

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

    2015-07-07

    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.

  9. PRESTO-II computer code for safety assessment on shallow land disposal of low-level wastes

    SciTech Connect

    Uslu, I.; Fields, D.E.; Yalcintas, M.G.

    1987-01-01

    The PRESTO-II (Prediction of Radiation Effects from Shallow Trench Operations) computer code has been applied for the following sites; Koteyli, Balikesir and Kozakli, Nevsehir in Turkey. This site selection was based partially on the need to consider a variety of hydrologic and climatic situations, and partially on the availability of data. The results obtained for the operational low-level waste disposal site at Barnwell, South Carolina, are presented for comparison. 6 refs., 2 figs., 1 tab.

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

    PubMed

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

    2014-12-01

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

  11. 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)

  12. 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.

  13. Quantitative investigation of copper(II) and zinc(II) complexes with S-carboxymethyl-L-cysteine and computer-simulated appraisal of their potential significance in vivo.

    PubMed

    Brumas, V; Venturini, M; Filella, M; Berthon, G

    1989-12-01

    S-carboxymethyl-L-cysteine (SCC) is a mucolytic agent extensively used in the treatment of respiratory tract disorders. Some of the undesirable side effects observed during SCC therapy being reminiscent of symptoms characteristic of copper and zinc imbalances, the objective of this paper was to test the possible interference of SCC with the metabolism of these two metals. Copper(II)- and zinc(II)-SCC complex equilibria have thus been investigated under physiological conditions by means of classical potentiometry combined with computer-assisted calculation techniques. Formation constants derived from these studies have then been used to simulate 1) the potential influence of SCC on the distribution of the above metals in blood plasma and 2) the extent to which gastrointestinal interactions between the drug and each metal ion in turn are likely to affect the bioavailability of each other. The results of these simulations show that 1) plasma therapeutic levels of SCC are not likely to induce dramatic changes in the distributions of copper(II) and zinc(II) low molecular weight fractions, 2) the gastrointestinal distribution of the drug is not affected by standard dietary doses of these metals, and 3) in contrast, therapeutic concentrations of SCC are capable of mobilizing significant fractions of both metals into tissue-diffusible electrically neutral complexes. In conclusion significant depletions of neither copper nor zinc are to be expected from oral administration of SCC. While the drug may to some extent facilitate the excretion of Cu2+ and Zn2+ ions from blood plasma, its gastrointestinal influence is, on the contrary, favorable to a better absorption of these two metals.

  14. 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.

  15. Sensor design using computer tools II; Proceedings of the Meeting, Arlington, VA, April 11, 12, 1985

    NASA Astrophysics Data System (ADS)

    Jamieson, J. A.

    The present conference discusses topics in the computerized simulation of electronic sensor performance, subsystem design and testing, quality design and verification, and the relationship of optical engineering professionals to their computer design tools. Attention is given to advances in Landsat image processing and mapping, the modeling of linear scan electrooptic sensors, computer simulation-based design of multispectral scanners, laser imager computer simulation, and precise space telescope pointing by means of a quadrant detector. Also discussed are an adaptive telescope design using computer tools, a focal plane products data base, the use of personal computers in optical design, and the computer simulation of focal plane array performance using coupled ray trace and carrier diffusion models.

  16. Nickel(II), copper(II) and zinc(II) metallo-intercalators: structural details of the DNA-binding by a combined experimental and computational investigation.

    PubMed

    Lauria, Antonino; Bonsignore, Riccardo; Terenzi, Alessio; Spinello, Angelo; Giannici, Francesco; Longo, Alessandro; Almerico, Anna Maria; Barone, Giampaolo

    2014-04-28

    We present a thorough characterization of the interaction of novel nickel(II) (1), copper(II) (2) and zinc(II) (3) Schiff base complexes with native calf thymus DNA (ct-DNA), in buffered aqueous solution at pH 7.5. UV-vis absorption, circular dichroism (CD) and viscometry titrations provided clear evidence of the intercalative mechanism of the three square-planar metal complexes, allowing us to determine the intrinsic DNA-binding constants (K(b)), equal to 1.3 × 10(7), 2.9 × 10(6), and 6.2 × 10(5) M(-1) for 1, 2 and 3, respectively. Preferential affinity, of one order of magnitude, toward AT compared to GC base pair sequences was detected by UV-vis absorption titrations of 1 with [poly(dG-dC)]2 and [poly(dA-dT)]2. Structural details of the intercalation site of the three metal complexes within [dodeca(dA-dT)]2 were obtained by molecular dynamics (MD) simulations followed by density functional theory/molecular mechanics (DFT/MM) calculations. The calculations revealed that three major intermolecular interactions contribute to the strong affinity between DNA and the three metal complexes: (1) the electrostatic attraction between the two positively charged triethylammoniummethyl groups of the metal complexes and the negatively charged phosphate groups of the DNA backbone; (2) the intercalation of the naphthalene moiety within the four nitrogen bases of the intercalation site; (3) the metal coordination by exocyclic donor atoms of the bases, specifically the carbonyl oxygen and amine nitrogen atoms. Remarkably, the Gibbs formation free energy calculated for the intercalation complexes of 1, 2 and 3 with [dodeca(dA-dT)]2 in the implicit water solution is in agreement with the experimental Gibbs free energy values obtained from the DNA-binding constants as ΔG° = -RT ln(K(b)). In particular, the DNA-binding affinity trend, 1 > 2 > 3, is reproduced. Finally, the first shell coordination distances calculated for the intercalation complex 3/[dodeca(dA-dT)]2 are in

  17. Proteomics computational analyses suggest that the carboxyl terminal glycoproteins of Bunyaviruses are class II viral fusion protein (beta-penetrenes)

    PubMed Central

    Garry, Courtney E; Garry, Robert F

    2004-01-01

    The Bunyaviridae family of enveloped RNA viruses includes five genuses, orthobunyaviruses, hantaviruses, phleboviruses, nairoviruses and tospoviruses. It has not been determined which Bunyavirus protein mediates virion:cell membrane fusion. Class II viral fusion proteins (beta-penetrenes), encoded by members of the Alphaviridae and Flaviviridae, are comprised of three antiparallel beta sheet domains with an internal fusion peptide located at the end of domain II. Proteomics computational analyses indicate that the carboxyl terminal glycoprotein (Gc) encoded by Sandfly fever virus (SAN), a phlebovirus, has a significant amino acid sequence similarity with envelope protein 1 (E1), the class II fusion protein of Sindbis virus (SIN), an Alphavirus. Similar sequences and common structural/functional motifs, including domains with a high propensity to interface with bilayer membranes, are located collinearly in SAN Gc and SIN E1. Gc encoded by members of each Bunyavirus genus share several sequence and structural motifs. These results suggest that Gc of Bunyaviridae, and similar proteins of Tenuiviruses and a group of Caenorhabditis elegans retroviruses, are class II viral fusion proteins. Comparisons of divergent viral fusion proteins can reveal features essential for virion:cell fusion, and suggest drug and vaccine strategies. PMID:15544707

  18. Electro-Optic Computing Architectures: Volume II. Components and System Design and Analysis

    DTIC Science & Technology

    1998-02-01

    The objective of the Electro - Optic Computing Architecture (EOCA) program was to develop multi-function electro - optic interfaces and optical...interconnect units to enhance the performance of parallel processor systems and form the building blocks for future electro - optic computing architectures...Specifically, three multi-function interface modules were targeted for development - an Electro - Optic Interface (EOI), an Optical Interconnection Unit

  19. 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…

  20. Gender and Computers. II. The Interactive Effects of Knowledge and Constancy on Gender-Stereotyped Attitudes.

    ERIC Educational Resources Information Center

    Newman, Leonard S.; And Others

    1995-01-01

    Examines, via computer-use attitudes, the influence of gender stereotypes on the motivation of gender-constant children in mastering gender roles. Results from 206 children confirm that attitudes towards computer use would be less positive only for 5- to 9-year-old gender-constant girls who also had rich gender stereotypes and that these gender…

  1. Individualizing Instruction in Large Undergraduate Biology Laboratories. II. Computers and Investigation

    ERIC Educational Resources Information Center

    Norberg, Ann Marie

    1975-01-01

    Describes the following uses of computers in college biology laboratories: (1) to organize and analyze research data and (2) to simulate biological systems. Also being developed are computer simulations to systematically prepare students for independent investigations. (See also SE 515 092.) (LS)

  2. Experience of direct percutaneous sac injection in type II endoleak using cone beam computed tomography.

    PubMed

    Park, Yoong-Seok; Do, Young Soo; Park, Hong Suk; Park, Kwang Bo; Kim, Dong-Ik

    2015-04-01

    Cone beam CT, usually used in dental area, could easily obtain 3-dimensional images using cone beam shaped ionized radiation. Cone beam CT is very useful for direct percutaneous sac injection (DPSI) which needs very precise measurement to avoid puncture of inferior vena cava or vessel around sac or stent graft. Here we describe two cases of DPSI using cone beam CT. In case 1, a 79-year-old male had widening of preexisted type II endoleak after endovascular aneurysm repair (EVAR). However, transarterial embolization failed due to tortuous collateral branches of lumbar arteries. In case 2, a 72-year-old female had symptomatic sac enlargement by type II endoleak after EVAR. However, there was no route to approach the lumbar arteries. Therefore, we performed DPSI assisted by cone beam CT in cases 1, 2. Six-month CT follow-up revealed no sign of sac enlargement by type II endoleak.

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

    SciTech Connect

    Rhodes, C.A.

    1984-12-01

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

  4. 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.

  5. 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…

  6. 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.

  7. Method for Determining Language Objectives and Criteria. Volume II. Methodological Tools: Computer Analysis, Data Collection Instruments.

    DTIC Science & Technology

    1979-05-25

    This volume presents (1) Methods for computer and hand analysis of numerical language performance data (includes examples) (2) samples of interview, observation, and survey instruments used in collecting language data. (Author)

  8. Development of a Computer Emission Inventory Routine for Aircraft Ground Support Equipment. Volume II. Appendices.

    DTIC Science & Technology

    1981-09-30

    MA 0 CC X AWAA Aws AC VI S M C. A A ZZ 17WC c-uuti 0 Goo*6V* *6664*** NL aal 0 4NT 4wI usuu HL V4 OCNUVIw v 4 %AWOi& Z S1CUESSSSZUW U 18 K.~C cu .d 0i...I 25 0*M*(U* *0* *. m.4 . 4*4 .4 c*V0*Q**rI * * ** * Z 0.L)C w i T- vi Iz I 26 QM V )) cu CC U ox 0 oc dw CC % U 4I V) V) V Ii. ML~27 OD * D *D D * D...G IIc IX XvEEEEI- Z 29 m D D(9c Iwwo MsM4Aseesr4 essnc lu C =0 L I- U. H v4 v4 A4OJ vit 03 ( * * * * *e* *D * *N* * * IL1) W * ** OD* E( ata C S N

  9. 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.

  10. Computational Prediction of Phylogenetically Conserved Sequence Motifs for Five Different Candidate Genes in Type II Diabetic Nephropathy

    PubMed Central

    Sindhu, T; Rajamanikandan, S; Srinivasan, P

    2012-01-01

    Background: Computational identification of phylogenetic motifs helps to understand the knowledge about known functional features that includes catalytic site, substrate binding epitopes, and protein-protein interfaces. Furthermore, they are strongly conserved among orthologs, indicating their evolutionary importance. The study aimed to analyze five candidate genes involved in type II diabetic nephropathy and to predict phylogenetic motifs from their corresponding orthologous protein sequences. Methods: AKR1B1, APOE, ENPP1, ELMO1 and IGFBP1 are the genes that have been identified as an important target for type II diabetic nephropathy through experimental studies. Their corresponding protein sequences, structures, orthologous sequences were retrieved from UniprotKB, PDB, and PHOG database respectively. Multiple sequence alignments were constructed using ClustalW and phylogenetic motifs were identified using MINER. The occurrence of amino acids in the obtained phylogenetic motifs was generated using WebLogo and false positive expectations were calculated against phylogenetic similarity. Results: In total, 17 phylogenetic motifs were identified from the five proteins and the residues such as glycine, leucine, tryptophan, aspartic acid were found in appreciable frequency whereas arginine identified in all the predicted PMs. The result implies that these residues can be important to the functional and structural role of the proteins and calculated false positive expectations implies that they were generally conserved in traditional sense. Conclusion: The prediction of phylogenetic motifs is an accurate method for detecting functionally important conserved residues. The conserved motifs can be used as a potential drug target for type II diabetic nephropathy. PMID:23113206

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

    NASA Astrophysics Data System (ADS)

    Selesnick, S. A.

    2016-11-01

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

  12. Digitized adiabatic quantum computing with a superconducting circuit, part II: Experiment

    NASA Astrophysics Data System (ADS)

    Barends, R.; Shabani, A.; Lamata, L.; Kelly, J.; Mezzacapo, A.; Las Heras, U.; Babbush, R.; Fowler, A. G.; Campbell, B.; Chen, Y.; Chen, Z.; Chiaro, B.; Dunsworth, A.; Jeffrey, E.; Lucero, E.; Megrant, A.; Mutus, J.; Neeley, M.; Neill, C.; O'Malley, P.; Quintana, C.; Roushan, P.; Solano, E.; Neven, H.; Martinis, J.

    A major challenge in quantum computing is to solve general problems with limited physical hardware. We implement digitized adiabatic quantum computing, combining the generality of the adiabatic algorithm with the universality of the digital approach, using a superconducting circuit with nine qubits. We probe the adiabatic evolutions, explore the scaling of errors with system size, and quantify the success of the algorithm for random spin problems. We find that the system can approximate the solutions to both frustrated Ising problems and non-stoquastic problem Hamiltonians with a performance that is comparable.

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

    PubMed

    Morgera, S D

    1987-01-01

    Certain algorithms and their computational complexity are examined for use in a VLSI implementation of the real-time pattern classifier described in Part I of this work. The most computationally intensive processing is found in the classifier training mode wherein subsets of the largest and smallest eigenvalues and associated eigenvectors of the input data covariance pair must be computed. It is shown that if the matrix of interest is centrosymmetric and the method for eigensystem decomposition is operator-based, the problem architecture assumes a parallel form. Such a matrix structure is found in a wide variety of pattern recognition and speech and signal processing applications. Each of the parallel channels requires only two specialized matrix-arithmetic modules. These modules may be implemented as linear arrays of processing elements having at most O(N) elements where N is the input data vector dimension. The computations may be done in O(N) time steps. This compares favorably to O(N3) operations for a conventional, or general, rotation-based eigensystem solver and even the O(2N2) operations using an approach incorporating the fast Levinson algorithm for a matrix of Toeplitz structure since the underlying matrix in this work does not possess a Toeplitz structure. Some examples are provided on the convergence of a conventional iterative approach and a novel two-stage iterative method for eigensystem decomposition.

  14. 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)

  15. 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,…

  16. Centralized Book Acquisition for New York State: Proposed Computer System. Part II: System Design.

    ERIC Educational Resources Information Center

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

    The logic of the system presented in this report is divided into five parts for computer processing and manipulation. They are: (1) incorporating publication information and Library of Congress catalog copy into the system, (2) processing of authority files and assignment of supplier, (3) preparing data for cataloging and acquisitions, (4)…

  17. 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…

  18. 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,…

  19. 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.

  20. Four-coordinate nickel(II) and copper(II) complex based ONO tridentate Schiff base ligands: synthesis, molecular structure, electrochemical, linear and nonlinear properties, and computational study.

    PubMed

    Novoa, Néstor; Roisnel, Thierry; Hamon, Paul; Kahlal, Samia; Manzur, Carolina; Ngo, Hoang Minh; Ledoux-Rak, Isabelle; Saillard, Jean-Yves; Carrillo, David; Hamon, Jean-René

    2015-11-07

    We report the synthesis, characterization, crystal structures, nonlinear-optical (NLO) properties, and density functional theory (DFT) calculations of nickel(ii) and copper(ii) complex based ONO tridentate Schiff base ligands: two mononuclear compounds, [Ni(An-ONO)(NC5H5)] (5) and [Cu(An-ONO)(4-NC5H4C(CH3)3)] (6), and two heterobimetallic species, [M(Fc-ONO)(NC5H5)] (M = Ni, 7; Cu, 8), where An-ONOH2 (3) and Fc-ONOH2 (4) are the 1 : 1 condensation products of 2-aminophenol and p-anisoylacetone and ferrocenoylacetone, respectively. These compounds were characterised by microanalysis, FT-IR and X-ray crystallography in the solid state and in solution by UV-vis and (1)H and (13)C NMR spectroscopy. The crystal structures of 3-5, 7 and 8 have been determined and show for Schiff base complexes 5, 7 and 8 a four-coordinated square-planar environment for nickel and copper ions. The electrochemical behavior of all derivatives 3-8 was investigated by cyclic voltammetry in dichloromethane, and discussed on the basis of DFT-computed electronic structures of the neutral and oxidized forms of the compounds. The second-order NLO responses of 3-8 have been determined by harmonic light scattering measurements using a 10(-2) M solution of dichloromethane and working with a 1.91 μm incident wavelength, giving rather high β1.91 values of 350 and 290 × 10(-30) esu for the mononuclear species 5 and 6, respectively. The assignment and the nature of the electronic transitions observed in the UV-vis spectra were analyzed using time-dependent (TD) DFT calculations. They are dominated by LMCT, MLCT and π-π* transitions.

  1. Wired Bootstrap II UNIVAC 1230 General Purpose Digital Computer, Serial 62.

    DTIC Science & Technology

    1970-03-30

    switch , are known as Wired Bootstrap s I and II . U - C Wired Bootstrap I, better known as the Paper Tape Bootstrap, is described in NU ~ L Technical...001 j 1 ~~~- ~~ J J j ,30 ~rr ‘.‘o~~~ v o r ~~~~~~~ ~~~~_ )LU5 ~~ °C~~~~L ‘f ~~t ~~O ’ A1 - NUS L Tech Memo 2211 -6J~-.’i0 ~~~~~~~~~ e

  2. 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

  3. [Computers in biomedical research II: experimental control, data acquisition and storage].

    PubMed

    Maldonado, P; Vivaldi, E

    2001-09-01

    During the last decade, there has been a significant increase in the use of computers in biomedical research. In particular, the use of these instruments in experimental control, as well as in the acquisition and storage of experimental data, has become universal. The current capacity of these machines enables the precise manipulation of many experimental variables and allows for very fast acquisition of data. In this article, we discuss the fundamentals of small personal computers and its use in experimental control and data acquisition. Further, we discuss technical aspects related to the management of measurement instrument's control and their technical limitations. Electrical recordings from the cerebral cortex are used as examples to illustrate the different aspect included in this article.

  4. High speed computing II; Proceedings of the Meeting, Los Angeles, CA, Jan. 17, 18, 1989

    SciTech Connect

    Bromley, K.

    1989-01-01

    Various papers on high-speed computing are presented. Individual topics considered include: detection and tracking of multiple targets with velocity filters, algorithm for subpixel target detection using cellular automata, hybrid SIMD/MIMD architecture for image understanding, parallel recirculating pipeline for signal and image processing, macropipelined multicomputer systems for image analysis, image processing and arithmetic Fourier transform, high-speed VLSI digital filtering, state space methods for direction-of-arrival estimation, simulated annealing and balance of recurrence orders, new back-projection algorithm for spotlight-mode SAR and ISAR, scheduling linearly indexed assignment codes, choosing small weights for multiple error detection, artificial neural computer for image tracking, constructing associative memories using neural networks, design of a high-order neural network motion sensor, systolic implementation of neural networks, ultrafast SBNR divider.

  5. Simulation of Mental Disorders: II. Computer Models, Purposes and Future Directions.

    PubMed

    Gold, Azgad; Dudai, Yadin

    2016-01-01

    The complexity of the human brain and the difficulties in identifying and dissecting the biological, social and contextual underpinnings of mental functions confound the study of the etiology and pathophysiology of mental disorders. Simulating mental disorders in animal models or in computer programs may contribute to the understanding of such disorders. In the companion paper (30), we discussed selected concepts and pragmatics pertaining to mental illness simulation in general, and then focused on issues pertaining to animal models of mental disease. In this paper, we focus on selected aspects of the merits and limitations of the use of large scale computer simulation in investigating mental disorders. We argue that at the current state of knowledge, the biological-phenomenological gap in understanding mental disorders markedly limits the ability to generate high-fidelity computational models of mental illness. We conclude that similarly to the animal model approach, brain simulation focusing on limited realistic objectives, such as mimicking the emergence of selected distinct attributes of specific mental symptoms in a virtual brain or parts thereof, may serve as a useful tool in exploring mental disorders.

  6. Performance study of whole-body, multislice positron computed tomograph: POSITOLOGICA-II

    SciTech Connect

    Takami, K.; Murayama, H.; Nohara, N.; Okajima, K.; Tanaka, E.; Tomitani, T.; Veda, K.; Yamamoto, M.

    1983-02-01

    A 3-detector ring, 5-slice whole-body positron CT has been developed and is being tested. The PCT, POSITOLOGICA-II, has a total of 480 BGO's (160/ring), and employs continuous rotation scan (0.5rps). By using a 15mm wide BGO, a 9.2mm FWHM spatial resolution for reconstructed image is obtained at the center of FOV. Measured phantom diameter dependence of the true count rate shows good agreement with theoretically anticipated characteristics, including maximum sensitivity at around 30cm dia. Sensitivities for 20cm dia. phantom are 28 and 38 kcps/..mu..Ci/ml for in-plane and cross-plane, respectively, including scattered coincidences. Relative system detection efficiency measured with a line source at FOV center is 96% at 15ns time window (90% at 12ns), basing on 100% efficiency in 2024ns.

  7. 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.

  8. Computed tomography of the abdomen in Saanen goats: II. liver, spleen, abomasum, and intestine.

    PubMed

    Braun, U; Irmer, M; Augsburger, H; Müller, U; Jud, R; Ohlerth, S

    2011-07-01

    This study describes the results of computed tomography (CT) of the liver, spleen, abomasum, small intestine and large intestine in 30 healthy Saanen goats. CT examination and anatomical slice preparation postmortem were performed as described in the first communication. After subjective evaluation of the CT images, various variables including the length/size, volume and density of the liver, spleen and gallbladder, the wall thickness of the abomasum, small intestine and large intestine and the diameter of the intestine were measured. The liver, spleen, abomasum, small intestine and large intestine could be accurately visualised using CT.

  9. 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.

  10. Computing uncertainties in ionosphere-airglow models: II. The Martian airglow

    NASA Astrophysics Data System (ADS)

    Gronoff, Guillaume; Simon Wedlund, Cyril; Mertens, Christopher J.; Barthélemy, Mathieu; Lillis, Robert J.; Witasse, Olivier

    2012-05-01

    One of the objectives of spectrometers onboard space missions is to retrieve atmospheric parameters (notably density, composition and temperature). To fulfill this objective, comparisons between observations and model results are necessary. Knowledge of these model uncertainties is therefore necessary, although usually not considered, to estimate the accuracy in planetary upper atmosphere remote sensing of these parameters. In Part I of this study, “Computing uncertainties in ionosphere-airglow models: I. Electron flux and species production uncertainties for Mars” (Gronoff et al., 2012), we presented the uncertainties in the production of excited states and ionized species from photon and electron impacts, computed with a Monte-Carlo approach, and we applied this technique to the Martian upper atmosphere. In the present paper, we present the results of propagation of these production errors to the main UV emissions and the study of other sources of uncertainties. As an example, we studied several aspects of the model uncertainties in the thermosphere of Mars, and especially the O(1S) green line (557.7 nm, with its equivalent, the trans-auroral line at 297.2 nm), the Cameron bands CO(a3Π), and CO2+(B2Σu+) doublet emissions. We first show that the excited species at the origin of these emissions are mainly produced by electron and photon impact. We demonstrate that it is possible to reduce the computation time by decoupling the different sources of uncertainties; moreover, we show that emission uncertainties can be large (>30%) because of the strong sensitivity to the production uncertainties. Our study demonstrates that uncertainty calculations are a crucial step prior to performing remote sensing in the atmosphere of Mars and the other planets and can be used as a guide to subsequent adjustments of cross sections based on aeronomical observations. Finally, we compare the simulations with observations from the SPICAM spectrometer on the Mars Express

  11. Computer simulation of end-linked elastomers. II. Bulk cured tetrafunctional networks

    NASA Astrophysics Data System (ADS)

    Leung, Yu-Kwan; Eichinger, B. E.

    1984-04-01

    Sol-gel distributions at high conversions, simulated by computer with spatial constraints on the distribution of chain ends, are reported for end-linked tetrafunctional systems. The composition of the sol is found to be uniquely dependent upon the functionality f of the cross linker: for f=4, it mainly consists of linear monomers and oligomers containing one saturated cross linker. The molecular weight distribution of the sol exhibits a shoulder at the trimer due to the relative abundance of the ``bow-tie'' molecule. The populations of various types of dangling ends and loop defects in the gel are given and discussed. Our simulations reveal empirically that the single-loop probability varies with the -3/8 power of the molecular weight of the prepolymers. The power-law dependence of the loop formation on chain length of the prepolymers and the nonrandom nature of the cross-linking reaction is discussed.

  12. 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.

  13. 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.

  14. Advances in the design of a thermomechanical analyzer for fibers. II. Computer facilities and software

    NASA Astrophysics Data System (ADS)

    Noui, L.; Hearle, J. W. S.

    1995-06-01

    PC-based software for the full control of the flexible thermomechanical analyzer (FTMA) for yarns and fibers is described. The software permits a flexible procedure to control three essential parameters of the FTMA, namely tension, twist, and temperature. The computer program allows data acquisition at a programmable rate of up to 62.5 ksamples/s, on-line data display, and on-line data storage. Up to eight channels can be monitored. A circular buffer was used to store unlimited amount of data. For FTMA applications, data were calibrated in terms of Newtons for the tension, degree Celsius for the temperature, and Newton-meter for the torque and can be saved in three different formats, ASCII, LOTUS, or binary. The software is user friendly as it makes use of graphical user interface for motor control and data display. The software is also capable of controlling thermomechanical tests at constant force.

  15. 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.

  16. 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

  17. 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.

  18. 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.

  19. A Comparative Theoretical and Computational Study on Robust Counterpart Optimization: II. Probabilistic Guarantees on Constraint Satisfaction

    PubMed Central

    Li, Zukui; Floudas, Christodoulos A.

    2012-01-01

    Probabilistic guarantees on constraint satisfaction for robust counterpart optimization are studied in this paper. The robust counterpart optimization formulations studied are derived from box, ellipsoidal, polyhedral, “interval+ellipsoidal” and “interval+polyhedral” uncertainty sets (Li, Z., Ding, R., and Floudas, C.A., A Comparative Theoretical and Computational Study on Robust Counterpart Optimization: I. Robust Linear and Robust Mixed Integer Linear Optimization, Ind. Eng. Chem. Res, 2011, 50, 10567). For those robust counterpart optimization formulations, their corresponding probability bounds on constraint satisfaction are derived for different types of uncertainty characteristic (i.e., bounded or unbounded uncertainty, with or without detailed probability distribution information). The findings of this work extend the results in the literature and provide greater flexibility for robust optimization practitioners in choosing tighter probability bounds so as to find less conservative robust solutions. Extensive numerical studies are performed to compare the tightness of the different probability bounds and the conservatism of different robust counterpart optimization formulations. Guiding rules for the selection of robust counterpart optimization models and for the determination of the size of the uncertainty set are discussed. Applications in production planning and process scheduling problems are presented. PMID:23329868

  20. 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.

  1. Computational simulation of platelet deposition and activation: II. Results for Poiseuille flow over collagen.

    PubMed

    Sorensen, E N; Burgreen, G W; Wagner, W R; Antaki, J F

    1999-01-01

    We have previously described the development of a two-dimensional computational model of platelet deposition onto biomaterials from flowing blood (Sorensen et al., Ann. Biomed. Eng. 27:436-448, 1999). The model requires estimation of four parameters to fit it to experimental data: shear-dependent platelet diffusivity and three platelet-deposition-related reaction rate constants. These parameters are estimated for platelet deposition onto a collagen substrate for simple parallel-plate flow of whole blood in both the presence and absence of thrombin. One set of experimental results is used as a benchmark for model-fitting purposes. The "trained" model is then validated by applying it to additional test cases from the literature for parallel-plate Poiseuille flow over collagen at both higher and lower wall shear rates, and in the presence of various anticoagulants. The predicted values agree very well with the experimental results for the training cases, and good reproduction of deposition trends and magnitudes is obtained for the heparin, but not the citrate, validation cases. The model is formulated to be easily extended to synthetic biomaterials, as well as to more complex flows.

  2. 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.

  3. 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.

  4. 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

  5. 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.

  6. 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

    2016-04-07

    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.

  7. Towards superconductivity in hydrides: computational studies of two hypothetical ternary compounds, Yb(II)BeH4 and Cs3Yb(III)H6.

    PubMed

    Jaroń, Tomasz; Grochala, Wojciech; Hoffmann, Roald

    2007-07-01

    Two examples of novel, as yet unsynthesized ternary lanthanide hydrides--Yb(II)BeH4 and Cs3Yb(III)H6--are investigated computationally. Their unprecedented electronic structure is discussed and the potential superconductivity of Cs3Yb(III)H6 explored. Methods of synthesis are postulated for both compounds.

  8. 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).

  9. QM/MM computational studies of substrate water binding to the oxygen-evolving centre of photosystem II

    PubMed Central

    Sproviero, Eduardo M; Shinopoulos, Katherine; Gascón, José A; McEvoy, James P; Brudvig, Gary W; Batista, Victor S

    2007-01-01

    This paper reports computational studies of substrate water binding to the oxygen-evolving centre (OEC) of photosystem II (PSII), completely ligated by amino acid residues, water, hydroxide and chloride. The calculations are based on quantum mechanics/molecular mechanics hybrid models of the OEC of PSII, recently developed in conjunction with the X-ray crystal structure of PSII from the cyanobacterium Thermosynechococcus elongatus. The model OEC involves a cuboidal Mn3CaO4Mn metal cluster with three closely associated manganese ions linked to a single μ4-oxo-ligated Mn ion, often called the ‘dangling manganese’. Two water molecules bound to calcium and the dangling manganese are postulated to be substrate molecules, responsible for dioxygen formation. It is found that the energy barriers for the Mn(4)-bound water agree nicely with those of model complexes. However, the barriers for Ca-bound waters are substantially larger. Water binding is not simply correlated to the formal oxidation states of the metal centres but rather to their corresponding electrostatic potential atomic charges as modulated by charge-transfer interactions. The calculations of structural rearrangements during water exchange provide support for the experimental finding that the exchange rates with bulk 18O-labelled water should be smaller for water molecules coordinated to calcium than for water molecules attached to the dangling manganese. The models also predict that the S1→S2 transition should produce opposite effects on the two water-exchange rates. PMID:17971333

  10. High fidelity computational simulation of thrombus formation in Thoratec HeartMate II continuous flow ventricular assist device

    PubMed Central

    Wu, Wei-Tao; Yang, Fang; Wu, Jingchun; Aubry, Nadine; Massoudi, Mehrdad; Antaki, James F.

    2016-01-01

    Continuous flow ventricular assist devices (cfVADs) provide a life-saving therapy for severe heart failure. However, in recent years, the incidence of device-related thrombosis (resulting in stroke, device-exchange surgery or premature death) has been increasing dramatically, which has alarmed both the medical community and the FDA. The objective of this study was to gain improved understanding of the initiation and progression of thrombosis in one of the most commonly used cfVADs, the Thoratec HeartMate II. A computational fluid dynamics simulation (CFD) was performed using our recently updated mathematical model of thrombosis. The patterns of deposition predicted by simulation agreed well with clinical observations. Furthermore, thrombus accumulation was found to increase with decreased flow rate, and can be completely suppressed by the application of anticoagulants and/or improvement of surface chemistry. To our knowledge, this is the first simulation to explicitly model the processes of platelet deposition and thrombus growth in a continuous flow blood pump and thereby replicate patterns of deposition observed clinically. The use of this simulation tool over a range of hemodynamic, hematological, and anticoagulation conditions could assist physicians to personalize clinical management to mitigate the risk of thrombosis. It may also contribute to the design of future VADs that are less thrombogenic. PMID:27905492

  11. 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.

  12. Comparative evaluation of platelet-rich fibrin versus beta-tri-calcium phosphate in the treatment of Grade II mandibular furcation defects using cone-beam computed tomography

    PubMed Central

    Siddiqui, Zeba Rahman; Jhingran, Rajesh; Bains, Vivek Kumar; Srivastava, Ruchi; Madan, Rohit; Rizvi, Iram

    2016-01-01

    Objective: The objective of the study was to evaluate clinically and radiographically the efficacy of platelet-rich fibrin (PRF) versus β-tri-calcium phosphate (β-TCP) in the treatment of Grade II mandibular furcation defects. Materials and Methods: Forty-five Grade II furcation defect in mandibular molars which were assigned to open flap debridement (OFD) with PRF Group I (n = 15), to OFD with β-TCP Group II (n = 15), and to OFD alone Group III (n = 15) were analyzed for clinical parameters (probing pocket depth [PPD], vertical clinical attachment level [VCAL], horizontal clinical attachment level [HCAL], gingival recession, relative vertical height of furcation [r-VHF], and relative horizontal depth of furcation [r-HDF]) and radiographical parameters (horizontal depth of furcation [H-DOF], vertical height of furcation [V-HOF]) using cone-beam computed tomography (CBCT) at 6 months interval. Results: For clinical parameters, reduction in PPD and gain in VCAL and HCAL were higher in Group II as compared to Group I. Change in r-VHF and r-HDF was greater in Group II as compared to Group I. Mean percentage clinical vertical defect fill was higher in Group II as compared to Group I (58.52% ± 11.68% vs. 53.24% ± 13.22%, respectively). On CBCT, mean change at 6 months for all parameters showed nonsignificant difference between the two experimental groups. Mean change in V-HOF was higher in Group I as compared to Group II, but mean change in H-DOF and furcation width was more in Group II as compared to Group I. Conclusion: For both experimental and control groups, there was statistically significant improvement at 6 months follow-up from baseline values. PMID:28042265

  13. A computer program (HEVSIM) for heavy duty vehicle fuel economy and performance simulation. Volume II: Users' manual. Final report Mar-Oct 80

    SciTech Connect

    Buck, R.E.

    1981-09-01

    Volume II is the second volume of a three volume document describing the computer program HEVSIM for use with buses and heavy duty trucks. This volume is a user's manual describing how to prepare data input and execute the program. A strong effort has been made to prepare this manual from a user's viewpoint. Sample cases have been included to illustrate the various simulation methods available, and the most frequently used HEVSIM options.

  14. Spectroscopic and computational characterization of CuII-OOR (R = H or cumyl) complexes bearing a Me6-tren ligand.

    PubMed

    Choi, Yu Jin; Cho, Kyung-Bin; Kubo, Minoru; Ogura, Takashi; Karlin, Kenneth D; Cho, Jaeheung; Nam, Wonwoo

    2011-03-14

    A copper(II)-hydroperoxo complex, [Cu(Me(6)-tren)(OOH)](+) (2), and a copper(ii)-cumylperoxo complex, [Cu(Me(6)-tren)(OOC(CH(3))(2)Ph)](+) (3), were synthesized by reacting [Cu(Me(6)-tren)(CH(3)CN)](2+) (1) with H(2)O(2) and cumyl-OOH, respectively, in the presence of triethylamine. These intermediates, 2 and 3, were successfully characterized by various physicochemical methods such as UV-vis, ESI-MS, resonance Raman and EPR spectroscopies, leading us to propose structures of the Cu(II)-OOR species with a trigonal-bipyramidal geometry. Density functional theory (DFT) calculations provided geometric and electronic configurations of 2 and 3, showing trigonal bipyramidal copper(II)-OOR geometries. These copper(II)-hydroperoxo and -cumylperoxo complexes were inactive in electrophilic and nucleophilic oxidation reactions.

  15. Location of P-II and AlPCS4 in human tumor LOX in vitro and in vivo by means of computer-enhanced video fluorescence microscopy.

    PubMed

    Peng, Q; Moan, J; Farrants, G W; Danielsen, H E; Rimington, C

    1991-06-14

    The patterns of in vitro intracellular and in vivo intratumoral localization of Photofrin II (P-II) and aluminum phthalocyanine tetrasulfonate (AlPCS4) in human melanoma LOX were studied by means of computer-enhanced video fluorescence microscopy (CEVFM). The hydrophobic drug P-II localized diffusely in the perinuclear fraction of the cytoplasm of the LOX cells cultivated in vitro. Light exposure did not result in any observable change in the localization pattern. The hydrophilic dye AlPCS4 was distributed as granular and grain patterns in the cytoplasm before light exposure, in exactly the same pattern as that of acridine orange incubated in the same cells, which is known to emit red fluorescence from lysosomes, thus indicating that AlPCS4 was also primarily localized in the lysosomes of the LOX cells. After light exposure the distribution of the intracellular AlPCS4 fluorescence was altered and the intensity increased. In vivo, P-II had a combined cellular localization pattern (i.e. a strongly cytoplasmic membrane-localizing pattern and a weakly intracellular distribution pattern) and an extracellular distribution pattern in the tumor tissue, while the AlPCS4 fluorescence was seen mainly in the stroma of the tumor. The total fluorescence intensity of P-II and AlPCS4 in the LOX tumor tissue at different times after injection was quantitatively determined by means of CEVFM.

  16. VASCOMP II. The V/STOL Aircraft Sizing and Performance Computer Program. Volume VI. User’s Manual. Revision 3

    DTIC Science & Technology

    1980-05-01

    VASCOMP II). The program is useful in perforiri’g 6i~vcraft, parametric studies in a quick and cost eff 4cient manner. Problem fo’rmulation and data...in aerodynamic improvements, but these may well be offset by increased weight and cost . Variable geometry 4-86 Ii propeller blade development and...of Component Drag Data from Wind Tunnel Test - Let the drag- o eoch -qomponent (includig interference) be contained in the component drag coefficient

  17. Palladium(II) complex with thiazole containing tridentate ONN donor ligand: Synthesis, X-ray structure and DFT computation

    NASA Astrophysics Data System (ADS)

    Biswas, Sujan; Pramanik, Ajoy Kumar; Mondal, Tapan Kumar

    2015-05-01

    New palladium(II) complex with 2-(2-thiazolyl)-4-methylphenol (TAC) having general formula [Pd(TAC)Cl) (1) has been synthesized and characterized. The complex has been characterized by various spectroscopic techniques. Single crystal X-ray structure shows distorted square planar geometry around palladium(II). Cyclic voltammetric studies shows ligand based irreversible oxidation and reduction peaks. The electronic structure, redox properties and electronic excitations in the complex are interpreted by DFT and TDDFT calculations.

  18. 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

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

    NASA Astrophysics Data System (ADS)

    Jones, Peter M.; George, Anthony M.

    2016-03-01

    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.

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

    PubMed

    Jones, Peter M; George, Anthony M

    2016-03-15

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

  1. 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

  2. Synthesis, characterization, computational studies, antimicrobial activities and carbonic anhydrase inhibitor effects of 2-hydroxy acetophenone-N-methyl p-toluenesulfonylhydrazone and its Co(II), Pd(II), Pt(II) complexes

    NASA Astrophysics Data System (ADS)

    Özbek, Neslihan; Alyar, Saliha; Memmi, Burcu Koçak; Gündüzalp, Ayla Balaban; Bahçeci, Zafer; Alyar, Hamit

    2017-01-01

    2-Hydroxyacetophenone-N-methyl p-toluenesulfonylhydrazone (afptsmh) derived from p-toluenesulfonicacid-1-methylhydrazide (ptsmh) and its Co(II), Pd(II), Pt(II) complexes were synthesized for the first time. Synthesized compounds were characterized by spectroscopic methods (FT-IR, 1Hsbnd 13C NMR, LC-MS, UV-vis), magnetic susceptibility and conductivity measurements. 1H and 13C shielding tensors for crystal structure of ligand 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 microdilution and disc diffusion methods. In vitro enzyme inhibitory effects of the compounds were measured by UV-vis spectrophotometer. The enzyme activities against human carbonic anhydrase II (hCA II) were evaluated as IC50 (the half maximal inhibitory concentration) values. It was found that afptsmh and its metal complexes have inhibitory effects on hCA II isoenzyme. General esterase activities were determined using alpha and beta naphtyl acetate substrates (α- and β-NAs) of Drosophila melanogaster (D. melanogaster). Activity results show that afptsmh does not strongly affect the bacteria strains and also shows poor inhibitory activity against hCAII isoenzyme whereas all complexes posses higher biological activities.

  3. New Ways of Using Computers in Language Teaching. New Ways in TESOL Series II. Innovative Classroom Techniques.

    ERIC Educational Resources Information Center

    Boswood, Tim, Ed.

    A collection of classroom approaches and activities using computers for language learning is presented. Some require sophisticated installations, but most do not, and most use software readily available on most workplace computer systems. The activities were chosen because they use sound language learning strategies. The book is divided into five…

  4. High Energy Physics Forum for Computational Excellence: Working Group Reports (I. Applications Software II. Software Libraries and Tools III. Systems)

    SciTech Connect

    Habib, Salman; Roser, Robert

    2015-10-28

    Computing plays an essential role in all aspects of high energy physics. As computational technology evolves rapidly in new directions, and data throughput and volume continue to follow a steep trend-line, it is important for the HEP community to develop an effective response to a series of expected challenges. In order to help shape the desired response, the HEP Forum for Computational Excellence (HEP-FCE) initiated a roadmap planning activity with two key overlapping drivers -- 1) software effectiveness, and 2) infrastructure and expertise advancement. The HEP-FCE formed three working groups, 1) Applications Software, 2) Software Libraries and Tools, and 3) Systems (including systems software), to provide an overview of the current status of HEP computing and to present findings and opportunities for the desired HEP computational roadmap. The final versions of the reports are combined in this document, and are presented along with introductory material.

  5. Computational Analysis of Intra-Ventricular Flow Pattern Under Partial and Full Support of BJUT-II VAD.

    PubMed

    Zhang, Qi; Gao, Bin; Chang, Yu

    2017-02-27

    BACKGROUND Partial support, as a novel support mode, has been widely applied in clinical practice and widely studied. However, the precise mechanism of partial support of LVAD in the intra-ventricular flow pattern is unclear. MATERIAL AND METHODS In this study, a patient-specific left ventricular geometric model was reconstructed based on CT data. The intra-ventricular flow pattern under 3 simulated conditions - "heart failure", "partial support", and "full support" - were simulated by using fluid-structure interaction (FSI). The blood flow pattern, wall shear stress (WSS), time-average wall shear stress (TAWSS), oscillatory shear index (OSI), and relative residence time (RRT) were calculated to evaluate the hemodynamic effects. RESULTS The results demonstrate that the intra-ventricular flow pattern is significantly changed by the support level of BJUT-II VAD. The intra-ventricular vortex was enhanced under partial support and was eliminated under full support, and the high OSI and RRT regions changed from the septum wall to the cardiac apex. CONCLUSIONS In brief, the support level of the BJUT-II VAD has significant effects on the intra-ventricular flow pattern. The partial support mode of BJUT-II VAD can enhance the intra-ventricular vortex, while the distribution of high OSI and RRT moved from the septum wall to the cardiac apex. Hence, the partial support mode of BJUT-II VAD can provide more benefit for intra-ventricular flow pattern.

  6. Computational Analysis of Intra-Ventricular Flow Pattern Under Partial and Full Support of BJUT-II VAD

    PubMed Central

    Zhang, Qi; Gao, Bin; Chang, Yu

    2017-01-01

    Background Partial support, as a novel support mode, has been widely applied in clinical practice and widely studied. However, the precise mechanism of partial support of LVAD in the intra-ventricular flow pattern is unclear. Material/Methods In this study, a patient-specific left ventricular geometric model was reconstructed based on CT data. The intra-ventricular flow pattern under 3 simulated conditions – “heart failure”, “partial support”, and “full support” – were simulated by using fluid-structure interaction (FSI). The blood flow pattern, wall shear stress (WSS), time-average wall shear stress (TAWSS), oscillatory shear index (OSI), and relative residence time (RRT) were calculated to evaluate the hemodynamic effects. Results The results demonstrate that the intra-ventricular flow pattern is significantly changed by the support level of BJUT-II VAD. The intra-ventricular vortex was enhanced under partial support and was eliminated under full support, and the high OSI and RRT regions changed from the septum wall to the cardiac apex. Conclusions In brief, the support level of the BJUT-II VAD has significant effects on the intra-ventricular flow pattern. The partial support mode of BJUT-II VAD can enhance the intra-ventricular vortex, while the distribution of high OSI and RRT moved from the septum wall to the cardiac apex. Hence, the partial support mode of BJUT-II VAD can provide more benefit for intra-ventricular flow pattern. PMID:28239142

  7. 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.

  8. 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.

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

    PubMed Central

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

    2016-01-01

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

  10. 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…

  11. 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…

  12. SIGI: Field Test and Evaluation of a Computer-Based System of Interactive Guidance and Information. Volume II: Appendices.

    ERIC Educational Resources Information Center

    Chapman, Warren; And Others

    The computer-based System of Interactive Guidance and Information (SIGI) was field tested and evaluated at five community colleges and one university. Developed by Educational Testing Service, SIGI assists students in the process of informed and rational career decision making. These appendices to the final evaluation report contain the manuals…

  13. N-((5-chloropyridin-2-yl)carbamothioyl)furan-2-carboxamide and its Co(II), Ni(II) and Cu(II) complexes: Synthesis, characterization, DFT computations, thermal decomposition, antioxidant and antitumor activity

    NASA Astrophysics Data System (ADS)

    Yeşilkaynak, Tuncay; Özpınar, Celal; Emen, Fatih Mehmet; Ateş, Burhan; Kaya, Kerem

    2017-02-01

    N-((5-chloropyridin-2-yl)carbamothioyl)furan-2-carboxamide (HL: C11H8ClN3O2S) and its Co(II), Ni(II) and Cu(II) complexes have been synthesized and characterized by elemental analysis, FT-IR,1H NMR and HR-MS methods. The HL was characterized by single crystal X-ray diffraction technique. It crystallizes in the monoclinic system. The HL has the space group P 1 21/c 1, Z = 4, and its unit cell parameters are a = 4.5437(5) Å, b = 22.4550(3) Å, c = 11.8947(14) Å. The ligand coordinates the metal ions as bidentate and thus essentially yields neutral complexes of the [ML2] type. ML2 complex structures were optimized using B97D/TZVP level. Molecular orbitals of both HL ligand were calculated at the same level. Thermal decomposition of the complexes has been investigated by thermogravimetry. The complexes were screened for their anticancer and antioxidant activities. Antioxidant activity of the complexes was determined by using the DPPH and ABTS assays. The anticancer activity of the complexes was studied by using MTT assay in MCF-7 breast cancer cells.

  14. 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.

    PubMed

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

    2014-09-15

    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, (1)H and (13)C 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.

  15. Speciation of the new ligand di-isopropyliminodiacetoamide with Cu(II) using computational processing and graphical methods.

    PubMed

    Bernabé-Pineda, Margarita; Ramírez-Silva, María Teresa; Tapia-Benavides, Rafael; Rojas-Hernández, Alberto

    2004-04-01

    The importance assigned to chelating agents in diverse areas has impelled studies concerning their development as related to metal ions representing a biological concern. The synthesis of di-isopropyliminodiacetoamide (D) is presented in this work. The acidity constant obtained for D was pKa = 5.79 +/- 0.04 with the aid of program SUPERQUAD. The equilibrium constants for D with Cu(II) were obtained with the aid of program SQUAD for CuD2+ and CuD2(2)+ species giving log beta1 = 4.795 +/- 0.002 and log beta2 = 8.374 +/- 0.004, respectively.

  16. 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.

  17. 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.

  18. 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.

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

    NASA Astrophysics Data System (ADS)

    Swarnalatha, Kalaiyar; Kamalesu, Subramaniam; Subramanian, Ramasamy

    2016-11-01

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

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

    PubMed

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

    2015-12-01

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

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

    NASA Astrophysics Data System (ADS)

    Chodera, John D.; Noé, Frank

    2010-09-01

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

  2. 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.

  3. Effects of using two- versus three-dimensional computational modeling of fluidized beds: Part II, budget analysis

    SciTech Connect

    Xie, Nan; Battaglia, Francine; Pannala, Sreekanth

    2008-01-01

    The partial differential equations for modeling gas-solid flows using computational fluid dynamics are compared for different coordinate systems. The numerical results of 2D and 3D simulations for both cylindrical and rectangular domains are presented in Part I (N. Xie, F. Battaglia, S. Pannala, Effects of using two- versus three-dimensional computational modeling of fluidized beds: Part I, Hydrodynamics (2007-this volume), doi:10.1016/j.powtec.2007.07.005), comparing the hydrodynamic features of a fluidized bed. The individual terms of the governing equations in 2D and 3D simulations with the cylindrical and Cartesian coordinate systems are evaluated in this study through a budget analysis. The additional terms appearing in the 3D equations can be used to explain the discrepancies between 2D and 3D simulations. The values of the additional terms is shown to increase as inlet gas velocity increases. This explains the good agreement between 2D and 3D simulations that is observed for bubbling regimes with low gas velocity, and why the differences between 2D and 3D simulations increases for slugging and turbulent regimes.

  4. 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.

  5. 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.

  6. Computational study: how redox affect the nonlinear optical properties of donor substituted heteroleptic bis-tridentate Ru(II) complexes?

    PubMed

    Sun, Xiu-Xin; Ma, Na-Na; Li, Xiao-Juan; Sun, Shi-Ling; Xie, Hai-Ming; Qiu, Yong-Qing

    2012-09-01

    Donor substituted heteroleptic bis-tridentate Ru(II) complexes with different deprotonated forms exhibit larger alterations of the first hyperpolarizabilities in oxidized process and are promising to become redox-switchable nonlinear optical (NLO) molecular materials. For systems with diprotonated form, the β(vec) value of the two-electron-oxidized system ¹3²⁺ is 5.3 and 178.6 times as large as those of the reduced parent 3 and the one-electron-oxidized system 3⁺ according to the DFT-FF results. For systems with mono-protonated form, the oxidization of the deprotonated benzimidazole anion is more helpful to enhance the β(vec) value because of the increasing β(x) component. For systems with fully deprotonated form, the largest ratio of |β(vec)((1″)⁺)/β(vec)(1″)| of the system without substituent is about 13.2 due to the dominant off-diagonal tensor β(zxx). And the time-dependent density functional theory (TDDFT) results indicate that the charge transfer transition of the first excited state displays an indispensable role for larger off-diagonal tensor. Finally, the calculated frequency-dependent β results exhibit a small dispersion effect at the low-frequency region.

  7. 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.

  8. A theory for the origin of a self-replicating chemical system. II - Computer simulation of the autogen

    NASA Technical Reports Server (NTRS)

    White, D. H.; Raab, M. S.

    1982-01-01

    In order to better understand the feasibility and limitations of the autogen (White 1980), a computer simulation based on the fluctuating clay environment was used to test whether autocatalytic growth would occur under various conditions. The results suggest that overall accuracies of replication and translation in the range of 90% and 10%, and protoenzyme turnover numbers of 10-120 monomers/protoenzyme/day are adequate for exponential growth. Nucleation of the components of the autogen from random background oligomers would be extremely rapid if oligomers lengths 2-6 were adequately functional, whereas oligomer lengths much greater than 10 are prohibited. The autogen would most likely nucleate and grow to dominance either rapidly (10-100 cycles of roughly 1 day each) or not at all.

  9. 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.

  10. 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.

  11. Evaluation of a prototype dual-energy computed tomographic apparatus. II. Determination of vertebral bone mineral content.

    PubMed

    Vetter, J R; Perman, W H; Kalender, W A; Mazess, R B; Holden, J E

    1986-01-01

    A prototype dual-energy computed tomographic (CT) scanner (Siemens Somatom DR3) with rapid kVp switching and prereconstruction processing has been used to measure vertebral bone mineral density. With this approach misregistration and beam hardening inaccuracies can be reduced considerably. Basis material images of aluminum- and Lucite-equivalent density enable measurements of bone mineral density that are nearly independent of the amount of marrow fat. To simulate variable marrow fat, alcohol-water mixtures were used as media in calibration standards. A section of dried trabecular bone was also scanned immersed in varying alcohol-water mixtures. In both simulations it was shown that the dual-energy measurement is nearly independent of marrow composition whereas the single-energy measurement would be strongly influenced by marrow fat. Dual-energy CT was compared to dual-photon absorptiometry (153Gd) for the measurement of bone mineral mass of ten excised human vertebrae. There was a high degree of correlation between the two measurements (r = 0.97). Dual-energy and single-energy CT measurements on 17 patients with suspected metabolic bone disease strongly support the conclusion that the influence of fat can lead to significant errors in single-energy determinations of the mineral density of trabecular bone.

  12. 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.

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

    PubMed

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

    2013-06-01

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

  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. Unenhanced Cone Beam Computed Tomography and Fusion Imaging in Direct Percutaneous Sac Injection for Treatment of Type II Endoleak: Technical Note

    SciTech Connect

    Carrafiello, Gianpaolo Ierardi, Anna Maria; Radaelli, Alessandro; Marchi, Giuseppe De; Floridi, Chiara; Piffaretti, Gabriele; Federico, Fontana

    2016-03-15

    AimTo evaluate safety, feasibility, technical success, and clinical success of direct percutaneous sac injection (DPSI) for the treatment of type II endoleaks (T2EL) using anatomical landmarks on cone beam computed tomography (CBCT) and fusion imaging (FI).Materials and MethodsEight patients with T2EL were treated with DPSI using CBCT as imaging guidance. Anatomical landmarks on unenhanced CBCT were used for referencing T2EL location in the first five patients, while FI between unenhanced CBCT and pre-procedural computed tomography angiography (CTA) was used in the remaining three patients. Embolization was performed with thrombin, glue, and ethylene–vinyl alcohol copolymer. Technical and clinical success, iodinated contrast utilization, procedural time, fluoroscopy time, and mean radiation dose were registered.ResultsDPSI was technically successful in all patients: the needle was correctly positioned at the first attempt in six patients, while in two of the first five patients the needle was repositioned once. Neither minor nor major complications were registered. Average procedural time was 45 min and the average administered iodinated contrast was 13 ml. Mean radiation dose of the procedure was 60.43 Gy cm{sup 2} and mean fluoroscopy time was 18 min. Clinical success was achieved in all patients (mean follow-up of 36 months): no sign of T2EL was reported in seven patients until last CT follow-up, while it persisted in one patient with stability of sac diameter.ConclusionsDPSI using unenhanced CBCT and FI is feasible and provides the interventional radiologist with an accurate and safe alternative to endovascular treatment with limited iodinated contrast utilization.

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

    PubMed

    Odisitse, Sebusi; 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.

  17. Computational studies of the electronic absorption spectrum of [(2,2';6',2″-terpyridine)-Pt(II)-OH] [7,7,8,8-tetracyanoquinodimethane] complex.

    PubMed

    Rabaâ, Hassan; Taubert, Stefan; Sundholm, Dage

    2013-11-27

    The electronic excitation spectrum of the [(2,2';6',2″-terpyridine)-platinum(II)-OH] [7,7,8,8-tetracyanoquinodimethane] ([Pt(trpy)OH]TCNQ) complex has been studied at the linear-response approximate coupled-cluster singles and doubles (CC2) level using triple-ζ basis sets augmented with polarization functions (TZVP). The calculated ultraviolet-visible (UV-vis) spectrum of the [Pt(trpy)OH]TCNQ complex is compared with the UV-vis spectrum measured for [Pt(tbtrpy)OH]TCNQ (tbtrpy = 4,4',4″-(t)Bu3-2,2';6',2″-terpyridine) in dichloromethane (CH2Cl2) solution. The UV-vis spectrum is also compared with the calculated UV-vis spectra of [Pt(trpy)OH](+) and of the neutral and negatively charged TCNQ species. In contrast to previous interpretations, the CC2 calculations suggest that the [Pt(trpy)OH]TCNQ complex is dissociated into [Pt(trpy)OH](+) and TCNQ(-) when dissolved in CH2Cl2. The computed electronic excitation energies of [Pt(trpy)OH](+) provide information about the charge-transfer excitations between the Pt(II) metal center and the ligands. The UV-vis spectra were also calculated at the linear-response time-dependent density functional theory (TDDFT) level using the B3LYP, BHLYP, and CAM-B3LYP functionals in combination with TZVP quality basis sets. For the TCNQ species, the TDDFT calculations yield slightly smaller excitation energies than obtained at the CC2 level, whereas for [Pt(trpy)OH](+) the CC2 excitation energies are slightly smaller than the TDDFT ones. For the [Pt(trpy)OH]TCNQ complex, the B3LYP calculations yield spurious low-lying excited states rendering the spectral assignment using B3LYP data difficult. The low-energy part of the electronic excitation spectrum for the [Pt(trpy)OH]TCNQ complex calculated at the BHLYP and CAM-B3LYP levels is reminiscent of the CC2 one because the larger amount of Hartree-Fock exchange and the long-range correction of the potential blue shifts the excitation energies.

  18. Polymorphisms in the F8 Gene and MHC-II Variants as Risk Factors for the Development of Inhibitory Anti-Factor VIII Antibodies during the Treatment of Hemophilia A: A Computational Assessment

    PubMed Central

    Pandey, Gouri Shankar; Yanover, Chen; Howard, Tom E.; Sauna, Zuben E.

    2013-01-01

    The development of neutralizing anti-drug-antibodies to the Factor VIII protein-therapeutic is currently the most significant impediment to the effective management of hemophilia A. Common non-synonymous single nucleotide polymorphisms (ns-SNPs) in the F8 gene occur as six haplotypes in the human population (denoted H1 to H6) of which H3 and H4 have been associated with an increased risk of developing anti-drug antibodies. There is evidence that CD4+ T-cell response is essential for the development of anti-drug antibodies and such a response requires the presentation of the peptides by the MHC-class-II (MHC-II) molecules of the patient. We measured the binding and half-life of peptide-MHC-II complexes using synthetic peptides from regions of the Factor VIII protein where ns-SNPs occur and showed that these wild type peptides form stable complexes with six common MHC-II alleles, representing 46.5% of the North American population. Next, we compared the affinities computed by NetMHCIIpan, a neural network-based algorithm for MHC-II peptide binding prediction, to the experimentally measured values and concluded that these are in good agreement (area under the ROC-curve of 0.778 to 0.972 for the six MHC-II variants). Using a computational binding predictor, we were able to expand our analysis to (a) include all wild type peptides spanning each polymorphic position; and (b) consider more MHC-II variants, thus allowing for a better estimation of the risk for clinical manifestation of anti-drug antibodies in the entire population (or a specific sub-population). Analysis of these computational data confirmed that peptides which have the wild type sequence at positions where the polymorphisms associated with haplotypes H3, H4 and H5 occur bind MHC-II proteins significantly more than a negative control. Taken together, the experimental and computational results suggest that wild type peptides from polymorphic regions of FVIII constitute potential T-cell epitopes and thus

  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. Evaluation of Condylar Position after Orthognathic Surgery for Treatment of Class II Vertical Maxillary Excess and Mandibular Deficiency by Using Cone-Beam Computed Tomography

    PubMed Central

    Tabrizi, Reza; Shahidi, Shoaleh; Bahramnejad, Emad; Arabion, Hamidreza

    2016-01-01

    Statement of the Problem: In orthognathic surgeries, proper condylar position is one of the most important factors in postoperative stability. Knowing the condylar movement after orthognathic surgery can help preventing postoperative instabilities. Purpose: The aim of this study was to evaluate the condylar positional changes after Le Fort I maxillary superior repositioning along with mandibular advancement by using cone beam computed tomography (CBCT). Materials and Method: This cross-sectional study was conducted on 22 subjects who had class II skeletal malocclusion along with vertical maxillary excess. Subjects underwent maxillary superior repositioning (Le Fort I osteotomy) along with mandibular advancement. The CBCT images were taken a couple of days before the surgery (T0), and one month (T1) and 9 months (T2) after the surgery. The condyles positions were determined from the most superior point of the condyle to three distances including the deepest point of the glenoid fossa, the most anterior-inferior point of the articular eminence, and the most superior point of the external auditory meatus in the sagittal plane. Results: The mean mandibular advancement was 4.33±2.1 mm and the mean maxillary superior repositioning was 4.66±0.3 mm. The condyles displaced inferiorly, anteriorly, and laterally between T0 and T1. They were repositioned approximately in the initial position in T2. No correlation was observed between the mandibular and maxillary movement and the condylar positions. Conclusion: The condyles displaced in the inferior-anterior-lateral position one month after the bilateral sagittal split osteotomy for mandibular advancement in combination with the maxillary Le Fort I superior repositioning. It seems that the condyles adapted approximately in their initial position nine months after the surgeries. PMID:27942547

  1. 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

  2. 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

  3. 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.

  4. 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

    2013-02-07

    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.

  5. MICRO-VERS. Micro-computer Software for the Vocational Education Reporting System. User's Guide and Reference Manual. Version 2.0 Apple II.

    ERIC Educational Resources Information Center

    Illinois State Board of Education, Springfield. Dept. of Adult, Vocational and Technical Education.

    This manual is designed for use with the Apple II microcomputer and software packages for the Microcomputer Vocational Education Reporting System 2.0 MICRO-VERS. It is intended to aid local agencies in building and managing a database of information required by the State Board for reporting vocational program enrollment. An introductory section,…

  6. MICRO-VERS. Micro-computer Software for the Vocational Education Reporting System. User's Guide and Reference Manual. Version 3.1. Apple II.

    ERIC Educational Resources Information Center

    Illinois State Board of Education, Springfield. Dept. of Adult, Vocational and Technical Education.

    This manual is intended to accompany a software system for the Apple II microcomputer that is designed to aid local districts in completing vocational education enrollment claims and Vocational Education Data System (VEDS) reports. Part I, Introduction, gives a brief overview of the Microcomputer Vocational Education Reporting System (MICRO-VERS),…

  7. 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…

  8. Mathematical and Computational Aspects of Multiscale Materials Modeling, Mathematics-Numerical analysis, Section II.A.a.3.4, Conference and symposia organization II.A.2.a

    DTIC Science & Technology

    2015-02-04

    The subjects covered in the past included, but were not limited to, geomaterials, energetic materials, plastic deformation in metals and alloys...understanding plastic deformation Mathematical models Computational techniques currently used Multiscale modeling and multiscale experiments Scale...coupling Role of instabilities • Outline the outstanding challenges in both plasticity and multiscale modeling in general • Promote interactions

  9. 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…

  10. 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.

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

    PubMed Central

    Zhang, Qi; Gao, Bin; Chang, Yu

    2016-01-01

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

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

    NASA Astrophysics Data System (ADS)

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

    2016-07-01

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

  14. A phenoxo-bridged dicopper(ii) complex as a model for phosphatase activity: mechanistic insights from a combined experimental and computational study.

    PubMed

    Barman, Suman K; Mondal, Totan; Koley, Debasis; Lloret, Francesc; Mukherjee, Rabindranath

    2017-03-21

    A μ-phenoxo-bis(μ2-1,3-acetato)-bridged dicopper(ii) complex [Cu(L(1))(μ-O2CMe)2][NO3] (1) has been synthesized from the perspective of modeling phosphodiesterase activity. Structural characterization was done initially with 1·3Et2O (vapour diffusion of Et2O into MeOH solution of 1; poor crystal quality) and finally with its perchlorate salt [Cu(L(1))(μ-O2CMe)2][ClO4]·1.375MeCN·0.25H2O, crystallized from vapour diffusion of n-pentane into a MeCN-MeOH mixture (comparatively better crystal quality). An asymmetric unit of such a crystal contains two independent molecules of compositions [Cu(L(1))(μ-O2CMe)2][ClO4] and [Cu(L(1))(μ-O2CMe)2(MeCN)][ClO4] (coordinated MeCN with 0.75 occupancy), and two molecules of MeCN and H2O (each H2O molecule with 0.25 occupancy) as the solvent of crystallization. These two cations, each having five-coordinate (μ-phenoxo)bis(μ-acetato)-bridged Cu(II) ions, differ by only the coordination environment of only one Cu(II) ion, which has a weakly coordinated acetonitrile molecule in its sixth position. Temperature-dependent magnetic studies on 1 reveal that the copper(ii) centres are antiferromagnetically coupled with the exchange-coupling constant J = -124(1) cm(-1). Theoretically calculated J = -126.51 cm(-1), employing a broken-symmetry DFT approach, is in excellent agreement with the experimental value. The dicopper(ii) complex has been found to be catalytically efficient in the hydrolysis of 2-hydroxypropyl-p-nitrophenylphosphate (HPNP). Detailed kinetic experiments and solution studies (potentiometry, species distribution and ESI-MS) were performed to elucidate the reaction mechanism. DFT calculations were performed to discriminate between different possible mechanistic pathways. The free-energy barrier for HPNP hydrolysis catalyzed by 1 is comparable to that obtained from the experimentally-determined value. The involvement of non-covalent (hydrogen-bonding) interaction has also been probed by DFT calculations. The activity

  15. HFNET-A Computer Program to Calculate Nuclear Effects on HF/VHF Communications Systems. Volume II. User’s Guide.

    DTIC Science & Technology

    1979-11-30

    Identify by block number) HFNET Code User’s Guide HF Communications Systems Nuclear Effects Computer Simulation 20, AiPr*t"rIAC r ntae ,eo .e std newaswy a...fds dify. by block minu b r) The HFNET computer code is a simulation for estimating the performance of HF communications systems in a nuclear weapon...and/or 22Dist Special 2.9 $PLCALC KEYWORD 28 2.10 $ DEBUG KEYWORD 30 2.11 $RUN KEYWORD 33 3 HFNET OUTPUT 35 3.1 GENERAL 35 3.2 SIMULATION START OUTPUT

  16. The Computer Assisted Management in Early Rheumatoid Arthritis programme tool used in the CAMERA-I and CAMERA-II studies.

    PubMed

    Jacobs, Johannes W G

    2016-01-01

    The history, issues and result of the development of the computer decision software tool used for the two tight control and treat-to-target CAMERA (Computer Assisted Management in Early Rheumatoid Arthritis) studies are described. The software tool is simple and can be used with various protocolled strategies and visit intervals both in clinical trials and daily practice, because it does not dictate strategy steps and is independent of visit intervals. The tool gives information on whether enough improvement since the last visit is present and whether there is remission or not. With this information, strategy steps according to various protocols and treatment arms can be taken.

  17. 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...

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

    ERIC Educational Resources Information Center

    Tuttle, Francis

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

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

    ERIC Educational Resources Information Center

    Judd, Wilson A.; And Others

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

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

    ERIC Educational Resources Information Center

    Rushby, N. J.

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

  1. 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

  2. Chiral mobile phase in ligand-exchange chromatography of amino acids: exploring the copper(II) salt anion effect with a computational approach.

    PubMed

    Sardella, Roccaldo; Macchiarulo, Antonio; Carotti, Andrea; Ianni, Federica; Rubiño, Maria Eugenia García; Natalini, Benedetto

    2012-12-21

    With the use of a chiral ligand-exchange chromatography (CLEC) system operating with the O-benzyl-(S)-serine [(S)-OBS] [1,2] as the chiral mobile phase (CMP) additive to the eluent, the effect of the copper(II) anion type on retention (k) and separation (α) factors was evaluated, by rationally changing the following experimental conditions: salt concentration and temperature. The CLEC-CMP analysis was carried out on ten amino acidic racemates and with nine different cupric salts. While the group of analytes comprised both aliphatic (leucine, isoleucine, nor-leucine, proline, valine, nor-valine, and α-methyl-valine) and aromatic (1-aminoindan-1,5-dicarboxylic acid, phenylglycine, and tyrosine) species, representative organic (formate, methanesulfonate, and trifluoroacetate) and inorganic (bromide, chloride, fluoride, nitrate, perchlorate, and sulfate) Cu(II) salts were selected as the metal source into the eluent. This route of investigation was pursued with the aim of identifying analogies among the employed Cu(II) salts, by observing the variation profile of the selected chromatographic parameters, upon a change of the above experimental conditions. All the data were collected and analyzed through a statistical approach (PCA and k-means clustering) that revealed the presence of two behavioral classes of cupric salts, sharing the same variation profile for k and α values. Interestingly, this clustering can be explained in terms of ESP (electrostatic surface potential) balance (ESP(bal)) values, obtained by an ab initio calculation operated on the cupric salts. The results of this appraisal could aid the rational choice of the most suitable eluent system, to succeed in the enantioseparation of difficult-to-resolve compounds, along with the eventual scale-up to a semi-preparative level.

  3. 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.

  4. Special Education Teacher Computer Literacy Training. Project STEEL. A Special Project To Develop and Implement a Computer-Based Special Teacher Education and Evaluation Laboratory. Volume II. Final Report.

    ERIC Educational Resources Information Center

    Frick, Theodore W.; And Others

    The document is part of the final report on Project STEEL (Special Teacher Education and Evaluation Laboratory) intended to extend the utilization of technology in the training of preservice special education teachers. This volume focuses on the second of four project objectives, the development of a special education teacher computer literacy…

  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. Palladium(II) complexes of readily functionalized bidentate 2-pyridyl-1,2,3-triazole "click" ligands: a synthetic, structural, spectroscopic, and computational study.

    PubMed

    Kilpin, Kelly J; Gavey, Emma L; McAdam, C John; Anderson, Christopher B; Lind, Samuel J; Keep, Courtney C; Gordon, Keith C; Crowley, James D

    2011-07-04

    The Cu(I)-catalyzed 1,3-cycloaddition of organic azides with terminal alkynes, the CuAAC "click" reaction is currently receiving considerable attention as a mild, modular method for the generation of functionalized ligand scaffolds. Herein we show that mild one-pot "click" methods can be used to readily and rapidly synthesize a family of functionalized bidentate 2-pyridyl-1,2,3-triazole ligands, containing electrochemically, photochemically, and biologically active functional groups in good to excellent yields (47-94%). The new ligands have been fully characterized by elemental analysis, HR-ESI-MS, IR, (1)H and (13)C NMR and in three cases by X-ray crystallography. Furthermore we have demonstrated that this family of functionalized "click" ligands readily form bis-bidentate Pd(II) complexes. Solution studies, X-ray crystallography, and density functional theory (DFT) calculations indicate that the Pd(II) complexes formed with the 2-(1-R-1H-1,2,3-triazol-4-yl)pyridine series of ligands are more stable than those formed with the [4-R-1H-1,2,3-triazol-1-yl)methyl]pyridine "click" ligands.

  7. Na(I)/Cu(I-II) heterometallic cages interconnected by unusual linear 2-coordinate OCN-Cu(I)-NCO links: synthesis, structural, magnetostructural correlation and computational studies.

    PubMed

    Ray, Aurkie; Rosair, Georgina M; Rajeev, Ramanan; Sunoj, Raghavan B; Rentschler, Eva; Mitra, Samiran

    2009-11-21

    A new Na(I)/Cu(I-II) heterometallic coordination complex [Cu(2)L(2)Na(NCO)(2)Cu](n) (1) with an unusual architecture has been synthesised. In 1 cyclic Na-O-Cu-O-Cu cages constructed by the tetradentate N(2)O(2) donor Schiff base ligand (H(2)L = N,N'-bis(2-hydroxyacetophenone)propylenediimine) are interconnected to each other by a rare singly end-to-end bridged OCN-Cu(I)-NCO link generating 1D chain. The complex has been characterised by elemental, spectral and structural analysis. The cyclic voltammogram of 1 has been compared with the analogous complexes. Cryomagnetic susceptibility studies indicate the copper(II) centers in the cyclic Na-O-Cu-O-Cu cages are antiferromagnetically coupled with J = -13.8 cm(-1). Complex 1 is a new addition to a class of rare singly end-to-end cyanato bridged copper(I) species and interestingly the copper ions involved in OCN-Cu(I)-NCO links possess a linear 2-coordinate geometry. Density functional theory calculations have been carried out to gain additional insights into the metal and ligand orbitals participating in this unusual structure.

  8. 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.

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

    NASA Astrophysics Data System (ADS)

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

    2003-03-01

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

  10. Computational insights on crystal structures of the oxygen-evolving complex of photosystem II with either Ca(2+) or Ca(2+) substituted by Sr(2+).

    PubMed

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

    2015-01-27

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

  11. Numerical computation of spherical harmonics of arbitrary degree and order by extending exponent of floating point numbers: II first-, second-, and third-order derivatives

    NASA Astrophysics Data System (ADS)

    Fukushima, Toshio

    2012-11-01

    We confirm that the first-, second-, and third-order derivatives of fully-normalized Legendre polynomial (LP) and associated Legendre function (ALF) of arbitrary degree and order can be correctly evaluated by means of non-singular fixed-degree formulas (Bosch in Phys Chem Earth 25:655-659, 2000) in the ordinary IEEE754 arithmetic when the values of fully-normalized LP and ALF are obtained without underflow problems, for e.g., using the extended range arithmetic we recently developed (Fukushima in J Geod 86:271-285, 2012). Also, we notice the same correctness for the popular but singular fixed-order formulas unless (1) the order of differentiation is greater than the order of harmonics and (2) the point of evaluation is close to the poles. The new formulation using the fixed-order formulas runs at a negligible extra computational time, i.e., 3-5 % increase in computational time per single ALF when compared with the standard algorithm without the exponent extension. This enables a practical computation of low-order derivatives of spherical harmonics of arbitrary degree and order.

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

    SciTech Connect

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

    2015-02-15

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

  13. Bis(o-methylserotonin)-containing iridium(III) and ruthenium(II) complexes as new cellular imaging dyes: synthesis, applications, and photophysical and computational studies.

    PubMed

    Núñez, Cristina; Silva López, Carlos; Faza, Olalla Nieto; Fernández-Lodeiro, Javier; Diniz, Mario; Bastida, Rufina; Capelo, Jose Luis; Lodeiro, Carlos

    2013-08-01

    We report the synthesis, characterization, and scope of a new versatile emissive molecular probe functionalized with a 1,10-phenanthroline moiety containing methylserotonin groups as binding sites for metal ion recognition. The synthesis, characterization, and evaluation of the in vitro imaging capability of the iridium(III) and ruthenium(II) complexes [Ir(ppy)2(N-N)](+) and [Ru(bpy)2(N-N)](2+), in which ppy is 2-phenylpyridine, bpy is 2,2'-bipyridine, and N-N is a 1,10-phenanthroline ligand functionalized with two methylserotonin groups to serve as binding sites for metal ion recognition, is reported. The uptake of these compounds by living freshwater fish (Carassius auratus) was studied by fluorescence microscopy, and the cytotoxicity of ligand N-N and [Ru(bpy)2(N-N)](2+) in this species was also investigated.

  14. A homoleptic trisbidentate Ru(II) complex of a novel bidentate biheteroaromatic ligand based on quinoline and pyrazole groups: structural, electrochemical, photophysical, and computational characterization.

    PubMed

    Jarenmark, Martin; Fredin, Lisa A; Hedberg, Joachim H J; Doverbratt, Isa; Persson, Petter; Abrahamsson, Maria

    2014-12-15

    We synthesized a new homoleptic, tris-bidentate complex [Ru(QPzH)3](2+) based on the novel biheteroaromatic, 8-(3-pyrazolyl)-quinoline ligand QPzH. The QPzH ligand was designed to reduce the distortions typically observed in complexes incorporating the 8-quinolinyl group into the ligand framework. This was indeed observed, and was also, as anticipated, found to facilitate the formation of tris-homoleptic Ru(II) complexes; [Ru(QPzH)3](2+) is the first reported tris-homoleptic complex with ligands based on the 8-quinolinyl group. The synthesis can either result in a statistical 3:1 mer/fac ratio of the complex, or, through controlled exposure to light, be tweaked to allow isolation of the pure mer isomer only. X-ray crystallography reveals three nonequivalent ligands, with significantly less strain than other quinoline-based bidentate ligands. The complex exhibits a nearly octahedral coordination geometry but shows large differences in bond lengths between the Ru core and the quinoline and pyrazoles, respectively. The Ru-N(pyrazole) bond distances are ∼2.04 Å, while the corresponding distances for Ru-N(quinoline) are ∼2.12 Å. Structural, photophysical, electrochemical, and theoretical characterization revealed a mer-Ru(II) complex with a low oxidation potential (0.57 V vs ferrocene(0/+)) attributed to the incorporation of the pyrazolyl group, a ground state absorption that is sensitive to the local environment of the complex, and a short-lived (3)MLCT excited state.

  15. 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.

  16. Photobilirubin II.

    PubMed Central

    Bonnett, R; Buckley, D G; Hamzetash, D; Hawkes, G E; Ioannou, S; Stoll, M S

    1984-01-01

    An improved preparation of photobilirubin II in ammoniacal methanol is described. Evidence is presented which distinguishes between the two structures proposed earlier for photobilirubin II in favour of the cycloheptadienyl structure. Nuclear-Overhauser-enhancement measurements with bilirubin IX alpha and photobilirubin II in dimethyl sulphoxide are complicated by the occurrence of negative and zero effects. The partition coefficient of photobilirubin II between chloroform and phosphate buffer (pH 7.4) is 0.67. PMID:6743241

  17. 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

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

    PubMed

    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.

  19. Use of Transportable Radiation Detection Instruments to Assess Internal Contamination from Intakes of Radionuclides Part II: Calibration Factors and ICAT Computer Program.

    PubMed

    Anigstein, Robert; Olsher, Richard H; Loomis, Donald A; Ansari, Armin

    2016-12-01

    The detonation of a radiological dispersion device or other radiological incidents could result in widespread releases of radioactive materials and intakes of radionuclides by affected individuals. Transportable radiation monitoring instruments could be used to measure radiation from gamma-emitting radionuclides in the body for triaging individuals and assigning priorities to their bioassay samples for in vitro assessments. The present study derived sets of calibration factors for four instruments: the Ludlum Model 44-2 gamma scintillator, a survey meter containing a 2.54 × 2.54-cm NaI(Tl) crystal; the Captus 3000 thyroid uptake probe, which contains a 5.08 × 5.08-cm NaI(Tl) crystal; the Transportable Portal Monitor Model TPM-903B, which contains two 3.81 × 7.62 × 182.9-cm polyvinyltoluene plastic scintillators; and a generic instrument, such as an ionization chamber, that measures exposure rates. The calibration factors enable these instruments to be used for assessing inhaled or ingested intakes of any of four radionuclides: Co, I, Cs, and Ir. The derivations used biokinetic models embodied in the DCAL computer software system developed by the Oak Ridge National Laboratory and Monte Carlo simulations using the MCNPX radiation transport code. The three physical instruments were represented by MCNP models that were developed previously. The affected individuals comprised children of five ages who were represented by the revised Oak Ridge National Laboratory pediatric phantoms, and adult men and adult women represented by the Adult Reference Computational Phantoms described in Publication 110 of the International Commission on Radiological Protection. These calibration factors can be used to calculate intakes; the intakes can be converted to committed doses by the use of tabulated dose coefficients. These calibration factors also constitute input data to the ICAT computer program, an interactive Microsoft Windows-based software package that estimates intakes of

  20. The first examples of multiply bonded dirhenium(iii,ii) paramagnetic complexes containing nitrobenzoate ligands: spectroscopic, structural, cytotoxicity and computational studies.

    PubMed

    Mallick, Suman; Ghosh, Mrinal Kanti; Mandal, Suman; Rane, Vinayak; Kadam, Ramakant; Chatterjee, Annesha; Bhattacharyya, Arindam; Chattopadhyay, Swarup

    2017-02-09

    4-Nitrobenzoic acid, 3-nitrobenzoic acid and 4'-nitro[1,1'-biphenyl]-4-carboxylic acid react with the multiply bonded paramagnetic dirhenium(iii,ii) complex Re2(μ-O2CCH3)Cl4(μ-Ph2PCH2PPh2)2 (1) in refluxing ethanol to afford the paramagnetic substitution products of the type Re2(μ-L)Cl4(μ-Ph2PCH2PPh2)2, where L represents the nitrobenzoate ligands [L = 4-nitrobenzoate, 2; 3-nitrobenzoate, 3; 4'-nitro[1,1'-biphenyl]-4-carboxylate, 4]. These are the first examples of paramagnetic dirhenium complexes containing nitrobenzoate ligands. The spectral (UV-vis, IR, and EPR) and electrochemical properties of the complexes are described. The identity of 4 has been established by single-crystal X-ray structure determination (Re-Re distance of 2.2967(4) Å). The electronic structures of the complexes were scrutinized by density functional theory (DFT) calculations. X-band EPR spectral measurements along with the DFT analysis show that the unpaired electron resides in the metal-metal δ* antibonding orbital. The complexes were also screened in vitro for their antiproliferative properties against the human breast cancer cell line MCF-7 by the MTT assay. Flow cytometry analysis showed that the complexes arrested the sub-G0/G1 phase.

  1. 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)

  2. 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.

  3. Computational insights on the geometrical arrangements of Cu(II) with a mixed-donor N3S3 macrobicyclic ligand.

    PubMed

    Algarra, Andrés G; Aullón, Gabriel; Bernhardt, Paul V; Martínez, Manuel

    2014-01-06

    The macrobicyclic mixed-donor N3S3 cage ligand AMME-N3S3sar (1-methyl-8-amino-3,13,16-trithia-6,10,19-triazabicyclo[6.6.6]eicosane) can form complexes with Cu(II) in which it acts as hexadentate (N3S3) or tetradentate (N2S2) donor. These two complexes are in equilibrium that is strongly influenced by the presence of halide ions (Br(-) and Cl(-)) and the nature of the solvent (DMSO, MeCN, and H2O). In the absence of halides the hexadentate coordination mode of the ligand is preferred and the encapsulated complex ("Cu-in(2+)") is formed. Addition of halide ions in organic solvents (DMSO or MeCN) leads to the tetradentate complex ("Cu-out(+)") in a polyphasic kinetic process, but no Cu-out(+) complex is formed when the reaction is performed in water. Here we applied density functional theory calculations to study the mechanism of this interconversion as well as to understand the changes in the reactivity associated with the presence of water. Calculations were performed at the B3LYP/(SDD,6-31G**) level, in combination with continuum (MeCN) or discrete-continuum (H2O) solvent models. Our results show that formation of Cu-out(+) in organic media is exergonic and involves sequential halide-catalyzed inversion of the configuration of a N-donor of the macrocycle, rapid halide coordination, and inversion of the configuration of a S-donor. In aqueous solution the solvent is found to have an effect on both the thermodynamics and the kinetics of the reaction. Thermodynamically, the process becomes endergonic mainly due to the preferential solvation of halide ions by water, while the kinetics is influenced by formation of a network of H-bonded water molecules that surrounds the complex.

  4. 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.

  5. 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: .

  6. 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.

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

    NASA Technical Reports Server (NTRS)

    Walch, Stephen P.

    1990-01-01

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

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

    NASA Astrophysics Data System (ADS)

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

    2015-02-01

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

  10. Computationally efficient analysis of particle transport and deposition in a human whole-lung-airway model. Part II: Dry powder inhaler application.

    PubMed

    Kolanjiyil, Arun V; Kleinstreuer, Clement; Sadikot, Ruxana T

    2016-11-03

    Pulmonary drug delivery is becoming a favored route for administering drugs to treat both lung and systemic diseases. Examples of lung diseases include asthma, cystic fibrosis and chronic obstructive pulmonary disease (COPD) as well as respiratory distress syndrome (ARDS) and pulmonary fibrosis. Special respiratory drugs are administered to the lungs, using an appropriate inhaler device. Next to the pressurized metered-dose inhaler (pMDI), the dry powder inhaler (DPI) is a frequently used device because of the good drug stability and a minimal need for patient coordination. Specific DPI-designs and operations greatly affect drug-aerosol formation and hence local lung deposition. Simulating the fluid-particle dynamics after use of a DPI allows for the assessment of drug-aerosol deposition and can also assist in improving the device configuration and operation. In Part I of this study a first-generation whole lung-airway model (WLAM) was introduced and discussed to analyze particle transport and deposition in a human respiratory tract model. In the present Part II the drug-aerosols are assumed to be injected into the lung airways from a DPI mouth-piece, forming the mouth-inlet. The total as well as regional particle depositions in the WLAM, as inhaled from a DPI, were successfully compared with experimental data sets reported in the open literature. The validated modeling methodology was then employed to study the delivery of curcumin aerosols into lung airways using a commercial DPI. Curcumin has been implicated to possess high therapeutic potential as an antioxidant, anti-inflammatory and anti-cancer agent. However, efficacy of curcumin treatment is limited because of the low bioavailability of curcumin when ingested. Hence, alternative drug administration techniques, e.g., using inhalable curcumin-aerosols, are under investigation. Based on the present results, it can be concluded that use of a DPI leads to low lung deposition efficiencies because large amounts of

  11. 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

  12. 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.

  13. 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.

  14. 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.

  15. 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.

  16. Computer Graphics. Curriculum Guide for Technology Education.

    ERIC Educational Resources Information Center

    Craft, Clyde O.

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

  17. Photosystem II

    ScienceCinema

    James Barber

    2016-07-12

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

  18. 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...

  19. Oxygen and seizure dynamics: II. Computational modeling

    PubMed Central

    Wei, Yina; Ullah, Ghanim; Ingram, Justin

    2014-01-01

    Electrophysiological recordings show intense neuronal firing during epileptic seizures leading to enhanced energy consumption. However, the relationship between oxygen metabolism and seizure patterns has not been well studied. Recent studies have developed fast and quantitative techniques to measure oxygen microdomain concentration during seizure events. In this article, we develop a biophysical model that accounts for these experimental observations. The model is an extension of the Hodgkin-Huxley formalism and includes the neuronal microenvironment dynamics of sodium, potassium, and oxygen concentrations. Our model accounts for metabolic energy consumption during and following seizure events. We can further account for the experimental observation that hypoxia can induce seizures, with seizures occurring only within a narrow range of tissue oxygen pressure. We also reproduce the interplay between excitatory and inhibitory neurons seen in experiments, accounting for the different oxygen levels observed during seizures in excitatory vs. inhibitory cell layers. Our findings offer a more comprehensive understanding of the complex interrelationship among seizures, ion dynamics, and energy metabolism. PMID:24671540

  20. 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)

  1. 20 CFR 226.32 - Spouse tier II.

    Code of Federal Regulations, 2014 CFR

    2014-04-01

    ... 20 Employees' Benefits 1 2014-04-01 2012-04-01 true Spouse tier II. 226.32 Section 226.32... Spouse tier II. The spouse tier II benefit is computed as follows: (a) The employee's tier II amount as... before reduction for the railroad retirement family maximum, is multiplied by 45 percent. The spouse...

  2. 20 CFR 226.32 - Spouse tier II.

    Code of Federal Regulations, 2012 CFR

    2012-04-01

    ... 20 Employees' Benefits 1 2012-04-01 2012-04-01 false Spouse tier II. 226.32 Section 226.32... Spouse tier II. The spouse tier II benefit is computed as follows: (a) The employee's tier II amount as... before reduction for the railroad retirement family maximum, is multiplied by 45 percent. The spouse...

  3. 20 CFR 226.32 - Spouse tier II.

    Code of Federal Regulations, 2011 CFR

    2011-04-01

    ... 20 Employees' Benefits 1 2011-04-01 2011-04-01 false Spouse tier II. 226.32 Section 226.32... Spouse tier II. The spouse tier II benefit is computed as follows: (a) The employee's tier II amount as... before reduction for the railroad retirement family maximum, is multiplied by 45 percent. The spouse...

  4. 20 CFR 226.32 - Spouse tier II.

    Code of Federal Regulations, 2010 CFR

    2010-04-01

    ... 20 Employees' Benefits 1 2010-04-01 2010-04-01 false Spouse tier II. 226.32 Section 226.32... Spouse tier II. The spouse tier II benefit is computed as follows: (a) The employee's tier II amount as... before reduction for the railroad retirement family maximum, is multiplied by 45 percent. The spouse...

  5. 20 CFR 226.32 - Spouse tier II.

    Code of Federal Regulations, 2013 CFR

    2013-04-01

    ... 20 Employees' Benefits 1 2013-04-01 2012-04-01 true Spouse tier II. 226.32 Section 226.32... Spouse tier II. The spouse tier II benefit is computed as follows: (a) The employee's tier II amount as... before reduction for the railroad retirement family maximum, is multiplied by 45 percent. The spouse...

  6. Type II Quantum Computing Algorithm For Computational Fluid Dynamics

    DTIC Science & Technology

    2006-03-01

    is the Moore - Penrose pseudoinverse [30]. 38 Yepez’s generalized inverse for Ĵ is ( )1 2 2 2 2 22 2 2 2 2 1 1 1ˆ ˆ genJ E E E E Jλλ λ λ...second method is to multiply both sides of (4.27) by a “ generalized inverse ” 1ˆgenJ − , which Yepez has invented. This matrix is similar to the Moore ...his generalized inverse . The generalized inverse is analogous to the inverse of a nonsingular square matrix 1 1 1− − −=M SΛ S . Yepez uses an

  7. Topics in CAI: Information Transfers and Review. Paper I; Control and Feedback in the Environment of a Computer Tutor. Paper II; Review in CAI: The Problem and an Implemented Solution.

    ERIC Educational Resources Information Center

    Siklossy, Laurent

    Two papers are included in this report. "Control and Feedback in the Environment of a Computer Tutor" investigates some control and feedback properties of a tutorial environment comprised of a student, his computer tutor, and the designer of the computer tutor. Three classes of computer tutor are described: rigid, generative, and knowledgeable.…

  8. Computer Series, 38.

    ERIC Educational Resources Information Center

    Moore, John W., Ed.

    1983-01-01

    Discusses numerical solution of the one-dimension Schrodinger equation. A PASCAL computer program for the Apple II which performs the calculations is available from the authors. Also discusses quantization and perturbation theory using microcomputers, indicating benefits of using the addition of a perturbation term to harmonic oscillator as an…

  9. 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)

  10. 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)

  11. FAQs II

    ERIC Educational Resources Information Center

    Kezar, Adrianna; Frank, Vikki; Lester, Jaime; Yang, Hannah

    2008-01-01

    In their paper entitled "Why should postsecondary institutions consider partnering to offer (Individual Development Accounts (IDAs)?" the authors reviewed frequently asked questions they encountered from higher education professionals about IDAs, but as their research continued so did the questions. FAQ II has more in-depth questions and…

  12. 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 .   ...

  13. Gamma II

    NASA Astrophysics Data System (ADS)

    Barker, Thurburn; Castelaz, M.; Cline, J.; Owen, L.; Boehme, J.; Rottler, L.; Whitworth, C.; Clavier, D.

    2011-05-01

    GAMMA II is the Guide Star Automatic Measuring MAchine relocated from STScI to the Astronomical Photographic Data Archive (APDA) at the Pisgah Astronomical Research Institute (PARI). GAMMA II is a multi-channel laser-scanning microdensitometer that was used to measure POSS and SERC plates to create the Guide Star Catalog and the Digital Sky Survey. The microdensitometer is designed with submicron accuracy in x and y measurements using a HP 5507 laser interferometer, 15 micron sampling, and the capability to measure plates as large as 0.5-m across. GAMMA II is a vital instrument for the success of digitizing the direct, objective prism, and spectra photographic plate collections in APDA for research. We plan several targeted projects. One is a collaboration with Drs. P.D. Hemenway and R. L. Duncombe who plan to scan 1000 plates of 34 minor planets to identify systematic errors in the Fundamental System of celestial coordinates. Another is a collaboration with Dr. R. Hudec (Astronomical Institute, Academy of Sciences of the Czech Republic) who is working within the Gaia Variability Unit CU7 to digitize objective prism spectra on the Henize plates and Burrell-Schmidt plates located in APDA. These low dispersion spectral plates provide optical counterparts of celestial high-energy sources and cataclysmic variables enabling the simulation of Gaia BP/RP outputs. The astronomical community is invited to explore the more than 140,000 plates from 20 observatories now archived in APDA, and use GAMMA II. The process of relocating GAMMA to APDA, re-commissioning, and starting up the production scan programs will be described. Also, we will present planned research and future upgrades to GAMMA II.

  14. 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.

  15. 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.

  16. 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.

  17. Computers and Computer Cultures.

    ERIC Educational Resources Information Center

    Papert, Seymour

    1981-01-01

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

  18. 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.

  19. PESTICINS II. I and II

    PubMed Central

    Brubaker, Robert R.; Surgalla, Michael J.

    1962-01-01

    Brubaker, Robert R. (Fort Detrick, Frederick, Md.) and Michael J. Surgalla. Pesticins. II. Production of pesticin I and II. J. Bacteriol. 84:539–545. 1962.—Pesticin I was separated from pesticin I inhibitor by ion-exchange chromatography of cell-free culture supernatant fluids and by acid precipitation of soluble preparations obtained from mechanically disrupted cells. The latter procedure resulted in formation of an insoluble pesticin I complex which, upon removal by centrifugation and subsequent dissolution in neutral buffer, exhibited a 100- to 1,000-fold increase in antibacterial activity over that originally observed. However, activity returned to the former level upon addition of the acid-soluble fraction, which contained pesticin I inhibitor. Since the presence of pesticin I inhibitor leads to serious errors in the determination of pesticin I, an assay medium containing ethylenediaminetetraacetic acid in excess Ca++ was developed; this medium eliminated the effect of the inhibitor. By use of the above medium, sufficient pesticin I was found to be contained within 500 nonirradiated cells to inhibit growth of a suitable indicator strain; at least 107 cells were required to effect a corresponding inhibition by pesticin II. Although both pesticins are located primarily within the cell during growth, pesticin I may arise extracellularly during storage of static cells. Slightly higher activity of pesticin I inhibitor was found in culture supernatant fluids than occurred in corresponding cell extracts of equal volume. The differences and similarities between pesticin I and some known bacteriocins are discussed. PMID:14016110

  20. 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.).

  1. 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.

  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. 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. The tier II of an employee annuity is based only on railroad service. For annuities awarded...

  4. 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. The tier II of an employee annuity is based only on railroad service. For annuities awarded...

  5. 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. The tier II of an employee annuity is based only on railroad service. For annuities awarded...

  6. 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. The tier II of an employee annuity is based only on railroad service. For annuities awarded...

  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. The tier II of an employee annuity is based only on railroad service. For annuities awarded...

  8. Cooling Computers.

    ERIC Educational Resources Information Center

    Birken, Marvin N.

    1967-01-01

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

  9. 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.…

  10. 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…

  11. Software Aspects of PuMa-II

    NASA Astrophysics Data System (ADS)

    Karuppusamy, R.; Stappers, B.; Stappers, B.

    2006-08-01

    The Pulsar Machine II (PuMa-II) is a state of the art pulsar machine-installed at the Westerbork Synthesis Radio Telescope (WSRT), in December 2005. PuMa-II is a flexible instrument and is designed around an ensemble of 44 high-performance computers running the Linux operating system. Much of the flexibility of PuMa-II comes from the software that is being developed for this instrument. The radio signals reaching the telescope undergo several stages of electronic and software processing before a scientifically useful data product is generated. The electronic processing of signals includes the usual RF to IF conversion, analogue to digital conversion and telescope dependent electronic digital delay compensation that happen in the signal chain of WSRT. Within PuMa-II, this data is acquired, stored and suitably processed. In this poster we present various aspects of PuMa-II software and illustrate its pulsar signal processing capabilities.

  12. The Belle II Physics Program

    NASA Astrophysics Data System (ADS)

    Piilonen, Leo; Belle Collaboration, II

    2017-01-01

    The Belle II experiment at the asymmetric e+e- SuperKEKB collider is a major upgrade of the Belle experiment, which ran at the KEKB collider at the KEK laboratory in Japan. The design luminosity of SuperKEKB is 8 ×1035 cm-2 s-1, which is about 40 times higher than that of KEKB. The expected integrated luminosity of Belle II is 50 ab-1 in five years of running. The experiment will focus on searches for new physics beyond the Standard Model via high precision measurements of heavy flavor decays, and searches for rare signals. To reach these goals, the accelerator, detector, electronics, software, and computing systems are all being substantially upgraded. In this talk we discuss the physics program and the expected sensitivity to new physics of the Belle II data set.

  13. 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.

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

    NASA Technical Reports Server (NTRS)

    Rammacher, W.; Cuntz, M.

    1991-01-01

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

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

    NASA Astrophysics Data System (ADS)

    Cacuci, Dan G.

    2015-03-01

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

  16. Computational dosimetry

    SciTech Connect

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

    1996-01-01

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

  17. Computational Toxicology

    EPA Science Inventory

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

  18. Cloud Computing

    SciTech Connect

    Pete Beckman and Ian Foster

    2009-12-04

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

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

    PubMed

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

    2015-04-28

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

  20. Computer Starters!

    ERIC Educational Resources Information Center

    Instructor, 1983

    1983-01-01

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

  1. Computer Literacy.

    ERIC Educational Resources Information Center

    San Marcos Unified School District, CA.

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

  2. Distributed Computing.

    ERIC Educational Resources Information Center

    Ryland, Jane N.

    1988-01-01

    The microcomputer revolution, in which small and large computers have gained tremendously in capability, has created a distributed computing environment. This circumstance presents administrators with the opportunities and the dilemmas of choosing appropriate computing resources for each situation. (Author/MSE)

  3. Density functional computations of the cyclopropanation of ethene catalyzed by iron (II) carbene complexes Cp(CO)(L)Fe=CHR, L D CO, PMe3, R D Me, OMe, ph, CO2Me

    NASA Astrophysics Data System (ADS)

    Wang, Fen; Meng, Qingxi; Li, Ming

    Density functional theory has been used to study the Fe-catalyzed cyclopropanation of Fe-carbene complexes with ethene. All the intermediates and transition states were optimized completely at the B3LYP/6-31+G(d,p) level. Calculation results confirm that the cyclopropanation of Fe-carbene complexes with ethene involves the two reaction paths I and II. In the reaction path I, the double bond of ethene attacks directly on the carbene carbon of Fe-carbene complexes to generate the cyclopropane. In the reaction path II, ethene substitution for PMe3 or CO in the Fe-carbene complexes leads to the complexes M2; and the attack of one carbon of ethene on the carbene carbon results in the complexes M3 with a Fe bond C bond C bond C four-membered ring, and then generates the cyclopropane via the elimination reaction. For Fe-carbene complexes A, C, D, E, and H, the main reaction mode is the reaction path I; for Fe-carbene complexes B, F, and G, the main reaction mode is the reaction path II.0

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

    ERIC Educational Resources Information Center

    Bruce, Lucy

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

  5. Connectionist Models for Intelligent Computation.

    DTIC Science & Technology

    1988-08-31

    Studies and Department of Physics and Astronomy and Institute for Advanced Computer Studies TInivpr-%tv of Maryland College Park, MD 20742 ABSTRACT A...distributed in the network. II. TRAINING OF THE NETWORK The stereo vision is achieved by detecting the binocular disparity of the two images observed by...SUN, Y.C. LEE and H.H. CHEN oli toSios, d Department of Physics and Astronomy SO and ent tio: Institute for Advanced Computer Studies inhowve

  6. Portable Computer

    NASA Technical Reports Server (NTRS)

    1985-01-01

    SPOC, a navigation monitoring computer used by NASA in a 1983 mission, was a modification of a commercial computer called GRiD Compass, produced by GRiD Systems Corporation. SPOC was chosen because of its small size, large storage capacity, and high processing speed. The principal modification required was a fan to cool the computer. SPOC automatically computes position, orbital paths, communication locations, etc. Some of the modifications were adapted for commercial applications. The computer is presently used in offices for conferences, for on-site development, and by the army as part of a field communications systems.

  7. Computer sciences

    NASA Technical Reports Server (NTRS)

    Smith, Paul H.

    1988-01-01

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

  8. CDF computing and event data models

    SciTech Connect

    Snider, F.D.; /Fermilab

    2005-12-01

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

  9. Management Controls in Navy Computing Centers.

    DTIC Science & Technology

    1984-03-01

    38 (.1 Use of Data ty Managesent and Decentralized Un its .. .. .. .. .. .. .. .. .. . .. 6 3 II ii A. ICLI OP fnVAGEMEBI CONTROL SYSTEMS...NAVAL POSTGRADUATE SCHOOL Monterey, California 11 : 24 THESIS MANAGEMENT CONTROLS IN NAVY COMPUTING CENTERS by Dewey R. Collier...RECIPIENT’S CATALOG NUMBER 4. TITLE (Amd SueitiI) S. TYPE Or REPORT a PERIOD COVERED Management Controls in Navy Computing Master’s Thesis Centers March

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

    ERIC Educational Resources Information Center

    Brown, Dennis; Neugebauer, Roger

    1986-01-01

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

  11. Synthesis and characterization of Co(II), Ni(II) and Cu(II) complexes involving hydroxy antipyrine azodyes

    NASA Astrophysics Data System (ADS)

    Gaber, M.; Hassanein, A. M.; Lotfalla, A. A.

    2008-03-01

    The complexes formed between some hydroxy antipyrine azodyes and Co(II), Ni(II) and Cu(II) ions were studied spectrophotometrically in solution. The stoichiometry and stability constants of the metal chelates were determined. The spectrophotometric determination of the titled metal ions and titration using EDTA were reported. The chelating behaviour of the azodyes was confirmed by preparing the solid chelates in which their structures are elucidated using molar conductance, elemental, thermogravimetric (TGA) analyses, IR, ESR and electronic spectra as well as the magnetic measurements. Kinetic parameters are computed from the thermal decomposition data. The electrical properties for the metal complexes are measured from which the activation energies are calculated.

  12. Two Computer-Assisted Experiments

    ERIC Educational Resources Information Center

    Kraftmakher, Yaakov

    2013-01-01

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

  13. CAPPS II: the foundation of aviation security?

    PubMed

    Barnett, Arnold

    2004-08-01

    A new computer system is being developed to classify U.S. air travelers by the degree of terrorist threat they might pose. Reports indicate that the system--called CAPPS II--would use large amounts of information about each passenger, perhaps including such personal details as his or her magazine-subscription behavior. We argue that what is publicly known about CAPPS II raises questions about how substantially the system would improve aviation security. We discuss conditions under which CAPPS II could yield safety benefits, but suggest that it might be more prudent to view the system as one component of future security arrangements rather than the centerpiece of these arrangements.

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

    DOE PAGES

    Vogt, Leslie; Ertem, Mehmed Z.; Pal, Rhitankar; ...

    2015-01-15

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

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

    SciTech Connect

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

    2015-01-15

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

  16. Quantum Information, Computation and Communication

    NASA Astrophysics Data System (ADS)

    Jones, Jonathan A.; Jaksch, Dieter

    2012-07-01

    Part I. Quantum Information: 1. Quantum bits and quantum gates; 2. An atom in a laser field; 3. Spins in magnetic fields; 4. Photon techniques; 5. Two qubits and beyond; 6. Measurement and entanglement; Part II. Quantum Computation: 7. Principles of quantum computing; 8. Elementary quantum algorithms; 9. More advanced quantum algorithms; 10. Trapped atoms and ions; 11. Nuclear magnetic resonance; 12. Large scale quantum computers; Part III. Quantum Communication: 13. Basics of information theory; 14. Quantum information; 15. Quantum communication; 16. Testing EPR; 17. Quantum cryptography; Appendixes; References; Index.

  17. Developing Computation

    ERIC Educational Resources Information Center

    McIntosh, Alistair

    2004-01-01

    In this article, the author presents the results of a state project that focused on the effect of developing informal written computation processes through Years 2-4. The "developing computation" project was conducted in Tasmania over the two years 2002-2003 and involved nine schools: five government schools, two Catholic schools, and…

  18. Computing Life

    ERIC Educational Resources Information Center

    National Institute of General Medical Sciences (NIGMS), 2009

    2009-01-01

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

  19. Computer News

    ERIC Educational Resources Information Center

    Science Activities: Classroom Projects and Curriculum Ideas, 2007

    2007-01-01

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

  20. Grid Computing

    NASA Astrophysics Data System (ADS)

    Foster, Ian

    2001-08-01

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

  1. Computational Pathology

    PubMed Central

    Louis, David N.; Feldman, Michael; Carter, Alexis B.; Dighe, Anand S.; Pfeifer, John D.; Bry, Lynn; Almeida, Jonas S.; Saltz, Joel; Braun, Jonathan; Tomaszewski, John E.; Gilbertson, John R.; Sinard, John H.; Gerber, Georg K.; Galli, Stephen J.; Golden, Jeffrey A.; Becich, Michael J.

    2016-01-01

    Context We define the scope and needs within the new discipline of computational pathology, a discipline critical to the future of both the practice of pathology and, more broadly, medical practice in general. Objective To define the scope and needs of computational pathology. Data Sources A meeting was convened in Boston, Massachusetts, in July 2014 prior to the annual Association of Pathology Chairs meeting, and it was attended by a variety of pathologists, including individuals highly invested in pathology informatics as well as chairs of pathology departments. Conclusions The meeting made recommendations to promote computational pathology, including clearly defining the field and articulating its value propositions; asserting that the value propositions for health care systems must include means to incorporate robust computational approaches to implement data-driven methods that aid in guiding individual and population health care; leveraging computational pathology as a center for data interpretation in modern health care systems; stating that realizing the value proposition will require working with institutional administrations, other departments, and pathology colleagues; declaring that a robust pipeline should be fostered that trains and develops future computational pathologists, for those with both pathology and non-pathology backgrounds; and deciding that computational pathology should serve as a hub for data-related research in health care systems. The dissemination of these recommendations to pathology and bioinformatics departments should help facilitate the development of computational pathology. PMID:26098131

  2. Computer Insecurity.

    ERIC Educational Resources Information Center

    Wilson, David L.

    1994-01-01

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

  3. Computational astrophysics

    NASA Technical Reports Server (NTRS)

    Miller, Richard H.

    1987-01-01

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

  4. Computer Recreations.

    ERIC Educational Resources Information Center

    Dewdney, A. K.

    1989-01-01

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

  5. Computer Graphics.

    ERIC Educational Resources Information Center

    Halpern, Jeanne W.

    1970-01-01

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

  6. I, Computer

    ERIC Educational Resources Information Center

    Barack, Lauren

    2005-01-01

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

  7. Computer Maintenance Technology. Suggested Basic Course Outline.

    ERIC Educational Resources Information Center

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

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

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

    ERIC Educational Resources Information Center

    Birk, James P., Ed.

    1989-01-01

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

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

    ERIC Educational Resources Information Center

    Moore, John W., Ed.

    1986-01-01

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

  10. Computer Animation Helps Children to Learn.

    ERIC Educational Resources Information Center

    Bryan, Sam D.

    1980-01-01

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

  11. Belle-II Experiment Network Requirements

    SciTech Connect

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

    2013-05-28

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

  12. Cloud Computing

    DTIC Science & Technology

    2009-11-12

    Eucalyptus Systems • Provides an open-source application that can be used to implement a cloud computing environment on a datacenter • Trying to establish an...Summary Cloud Computing is in essence an economic model • It is a different way to acquire and manage IT resources There are multiple cloud providers...edgeplatform.html • Amazon Elastic Compute Cloud (EC2): http://aws.amazon.com/ec2/ • Amazon Simple Storage Solution (S3): http://aws.amazon.com/s3/ • Eucalyptus

  13. Optical computing.

    NASA Technical Reports Server (NTRS)

    Stroke, G. W.

    1972-01-01

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

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

    PubMed

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

    2016-06-21

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

  15. Rhizobium etli asparaginase II

    PubMed Central

    Huerta-Saquero, Alejandro; Evangelista-Martínez, Zahaed; Moreno-Enriquez, Angélica; Perez-Rueda, Ernesto

    2013-01-01

    Bacterial l-asparaginase has been a universal component of therapies for childhood acute lymphoblastic leukemia since the 1970s. Two principal enzymes derived from Escherichia coli and Erwinia chrysanthemi are the only options clinically approved to date. We recently reported a study of recombinant l-asparaginase (AnsA) from Rhizobium etli and described an increasing type of AnsA family members. Sequence analysis revealed four conserved motifs with notable differences with respect to the conserved regions of amino acid sequences of type I and type II l-asparaginases, particularly in comparison with therapeutic enzymes from E. coli and E. chrysanthemi. These differences suggested a distinct immunological specificity. Here, we report an in silico analysis that revealed immunogenic determinants of AnsA. Also, we used an extensive approach to compare the crystal structures of E. coli and E. chrysantemi asparaginases with a computational model of AnsA and identified immunogenic epitopes. A three-dimensional model of AsnA revealed, as expected based on sequence dissimilarities, completely different folding and different immunogenic epitopes. This approach could be very useful in transcending the problem of immunogenicity in two major ways: by chemical modifications of epitopes to reduce drug immunogenicity, and by site-directed mutagenesis of amino acid residues to diminish immunogenicity without reduction of enzymatic activity. PMID:22895060

  16. Computer Stimulation

    ERIC Educational Resources Information Center

    Moore, John W.; Moore, Elizabeth

    1977-01-01

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

  17. Computer Poker

    ERIC Educational Resources Information Center

    Findler, Nicholas V.

    1978-01-01

    This familiar card game has interested mathematicians, economists, and psychologists as a model of decision-making in the real world. It is now serving as a vehicle for investigations in computer science. (Author/MA)

  18. Evolutionary Computing

    SciTech Connect

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

    2008-01-01

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

  19. Computer Calculus.

    ERIC Educational Resources Information Center

    Steen, Lynn Arthur

    1981-01-01

    The development of symbolic computer algebra designed to manipulate abstract mathematical expressions is discussed. The ability of this software to mimic the standard patterns of human problem solving represents a major advance toward "true" artificial intelligence. (MP)

  20. Personal Computers.

    ERIC Educational Resources Information Center

    Toong, Hoo-min D.; Gupta, Amar

    1982-01-01

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

  1. Distributed Computing Environment for Mine Warfare Command

    DTIC Science & Technology

    1993-06-01

    AD-A268 799 j -•111lllli UliilllI ME ii El UU NAVAL POSTGRADUATE SCHOOL Monterey, California DTIC V4 * cLP i0 1993 RA THESIS DISTRIBUTED COMPUTING ENVIRONMENT...Project No [Task No lWork Unit Accession 1 -1 No 11 Title (include security classification) DISTRIBUTED COMPUTING ENVIRONMENT FOR MINE WARFARE COMMAND 12... DISTRIBUTED COMPUTING ..... .. 26 A. STANDARDS FOR OPEN SYSTEMS ... .......... 27 1. OSI Model .......... ................. 28 2. DOD Model

  2. Ovarian Cancer Stage II

    MedlinePlus

    ... Download Title: Ovarian Cancer Stage II Description: Three-panel drawing of stage IIA, IIB, and stage II primary peritoneal cancer; the first panel (stage IIA) shows cancer inside both ovaries that ...

  3. Factor II deficiency

    MedlinePlus

    ... if one or more of these factors are missing or are not functioning like they should. Factor II is one such coagulation factor. Factor II deficiency runs in families (inherited) and is very rare. Both parents must ...

  4. LHC Computing

    SciTech Connect

    Lincoln, Don

    2015-07-28

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

  5. Quantum Computing

    DTIC Science & Technology

    1998-04-01

    information representation and processing technology, although faster than the wheels and gears of the Charles Babbage computation machine, is still in...the same computational complexity class as the Babbage machine, with bits of information represented by entities which obey classical (non-quantum...nuclear double resonances Charles M Bowden and Jonathan P. Dowling Weapons Sciences Directorate, AMSMI-RD-WS-ST Missile Research, Development, and

  6. Computational chemistry

    NASA Technical Reports Server (NTRS)

    Arnold, J. O.

    1987-01-01

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

  7. Maximally Permissive Composition of Actors in Ptolemy II

    DTIC Science & Technology

    2013-03-20

    Maximally Permissive Composition of Actors in Ptolemy II Marten Lohstroh Electrical Engineering and Computer Sciences University of California at...3. DATES COVERED 00-00-2013 to 00-00-2013 4. TITLE AND SUBTITLE Maximally Permissive Composition of Actors in Ptolemy II 5a. CONTRACT NUMBER...addresses the problem of handling dynamic data, in the statically typed, actor-oriented modeling environment called Ptolemy II. It explores the possibilities

  8. Finite State Machines and Modal Models in Ptolemy II

    DTIC Science & Technology

    2009-11-01

    Finite State Machines and Modal Models in Ptolemy II Edward A. Lee Electrical Engineering and Computer Sciences University of California at Berkeley...DATES COVERED 00-00-2009 to 00-00-2009 4. TITLE AND SUBTITLE Finite State Machines and Modal Models in Ptolemy II 5a. CONTRACT NUMBER 5b...describes the usage and semantics of finite-state machines (FSMs) and modal models in Ptolemy II. FSMs are actors whose behavior is described using a

  9. On the Lewis acidic character of bis(salicylaldiminato)zinc(ii) Schiff-base complexes: a computational and experimental investigation on a series of compounds varying the bridging diimine.

    PubMed

    Forte, Giuseppe; Oliveri, Ivan Pietro; Consiglio, Giuseppe; Failla, Salvatore; Di Bella, Santo

    2017-03-20

    This contribution explores the effect of the 1,2-diimine bridge upon the Lewis acidic character of a series of bis(salicylaldiminato)zinc(ii), ZnL, Schiff-base complexes. The structure of the monomeric and dimeric ZnL complexes, and of the 1 : 1 adducts with pyridine, ZnL·py, is fully optimized by means of DFT calculations. The Gibbs free energy for the dimerization of ZnL complexes and for the formation of ZnL·py adducts is evaluated by accurate composite calculations. It accounts for their spontaneous dimerization and for the greater stability of the ZnL·py adducts with respect to the dimers. Calculated binding constants for the formation ZnL·py adducts are in excellent agreement with experimentally derived values, thus allowing establishing a relative Lewis acidity scale within this series. While the complex derived from the non-conjugated ethylenediamine reveals the lowest Lewis acidity, the complex derived from the diaminomaleonitrile represents the stronger Lewis acidic species. These findings are in good agreement with the greater catalytic activity observed for ZnL Schiff-base complexes derived from conjugated 1,2-diamines in comparison to the non-conjugated analogues. Both in ZnL dimers as well as in ZnL·py adducts the geometry of the coordination sphere seems to be a relevant feature to assess their relative stability. Thus, while the quasi-planarity of ZnL monomers of the conjugated diimines is an unfavourable feature in the dimerization process, it represents an important aspect in stabilizing ZnL·py adducts in a nearly perfect square-pyramidal coordination. These features are relevant for the sensing and catalytic properties of these complexes.

  10. Computational mechanics

    SciTech Connect

    Goudreau, G.L.

    1993-03-01

    The Computational Mechanics thrust area sponsors research into the underlying solid, structural and fluid mechanics and heat transfer necessary for the development of state-of-the-art general purpose computational software. The scale of computational capability spans office workstations, departmental computer servers, and Cray-class supercomputers. The DYNA, NIKE, and TOPAZ codes have achieved world fame through our broad collaborators program, in addition to their strong support of on-going Lawrence Livermore National Laboratory (LLNL) programs. Several technology transfer initiatives have been based on these established codes, teaming LLNL analysts and researchers with counterparts in industry, extending code capability to specific industrial interests of casting, metalforming, and automobile crash dynamics. The next-generation solid/structural mechanics code, ParaDyn, is targeted toward massively parallel computers, which will extend performance from gigaflop to teraflop power. Our work for FY-92 is described in the following eight articles: (1) Solution Strategies: New Approaches for Strongly Nonlinear Quasistatic Problems Using DYNA3D; (2) Enhanced Enforcement of Mechanical Contact: The Method of Augmented Lagrangians; (3) ParaDyn: New Generation Solid/Structural Mechanics Codes for Massively Parallel Processors; (4) Composite Damage Modeling; (5) HYDRA: A Parallel/Vector Flow Solver for Three-Dimensional, Transient, Incompressible Viscous How; (6) Development and Testing of the TRIM3D Radiation Heat Transfer Code; (7) A Methodology for Calculating the Seismic Response of Critical Structures; and (8) Reinforced Concrete Damage Modeling.

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

    PubMed

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

    2015-01-25

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

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

    NASA Astrophysics Data System (ADS)

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

    2015-01-01

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

  13. Quantum computers.

    PubMed

    Ladd, T D; Jelezko, F; Laflamme, R; Nakamura, Y; Monroe, C; O'Brien, J L

    2010-03-04

    Over the past several decades, quantum information science has emerged to seek answers to the question: can we gain some advantage by storing, transmitting and processing information encoded in systems that exhibit unique quantum properties? Today it is understood that the answer is yes, and many research groups around the world are working towards the highly ambitious technological goal of building a quantum computer, which would dramatically improve computational power for particular tasks. A number of physical systems, spanning much of modern physics, are being developed for quantum computation. However, it remains unclear which technology, if any, will ultimately prove successful. Here we describe the latest developments for each of the leading approaches and explain the major challenges for the future.

  14. Qubus computation

    NASA Astrophysics Data System (ADS)

    Munro, W. J.; Nemoto, Kae; Spiller, T. P.; van Loock, P.; Braunstein, Samuel L.; Milburn, G. J.

    2006-08-01

    Processing information quantum mechanically is known to enable new communication and computational scenarios that cannot be accessed with conventional information technology (IT). We present here a new approach to scalable quantum computing---a "qubus computer"---which realizes qubit measurement and quantum gates through interacting qubits with a quantum communication bus mode. The qubits could be "static" matter qubits or "flying" optical qubits, but the scheme we focus on here is particularly suited to matter qubits. Universal two-qubit quantum gates may be effected by schemes which involve measurement of the bus mode, or by schemes where the bus disentangles automatically and no measurement is needed. This approach enables a parity gate between qubits, mediated by a bus, enabling near-deterministic Bell state measurement and entangling gates. Our approach is therefore the basis for very efficient, scalable QIP, and provides a natural method for distributing such processing, combining it with quantum communication.

  15. Computational Psychiatry

    PubMed Central

    Wang, Xiao-Jing; Krystal, John H.

    2014-01-01

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

  16. Computational mechanics

    SciTech Connect

    Raboin, P J

    1998-01-01

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

  17. Computer viruses

    NASA Technical Reports Server (NTRS)

    Denning, Peter J.

    1988-01-01

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

  18. LHC Computing

    ScienceCinema

    Lincoln, Don

    2016-07-12

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

  19. Computer systems

    NASA Technical Reports Server (NTRS)

    Olsen, Lola

    1992-01-01

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

  20. Computational Investigations on Enzymatic Catalysis and Inhibition

    NASA Astrophysics Data System (ADS)

    Simard, Daniel

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

  1. Adaptive Testing without a Computer.

    DTIC Science & Technology

    1981-03-01

    AO-A09? 353 AErSIARCH APPLICATIONS INC ROCKVILZI 14 P /s 5/9 ADAPTIVE TESTING WITHOUT A COMPUTER,(U) MAR 81 0 FRIEDMAN. A STEINBRG. N J RE I33615-?797...I -, IhI, III h II I I ,.-, r 11 % lll,.l ,n h . ,’l , ,, *i I.T I .- I,’ I I I ,I,, ’, I .I ,. I- Rofk %i h’ I l ,r I N ,,II I _ 2 1 W - P II11_...a., ,ol ) I ,I’l t \\I. I T1Hl.11’r . A a. SLCUi~~ AS AT ,N IF T HIS P AGE .’%h,, 0i.1. 1’ ,lli EPORT DOCUMENTATION PAGE IIEI-op INST!WAI(T)s O U R

  2. Computational Hearing

    DTIC Science & Technology

    1998-11-01

    ranging from the anatomy and physiology of the auditory pathway to the perception of speech and music under both ideal and not-so-ideal (but more...physiology of various parts of the auditory pathway, to auditory prostheses, speech and audio coding, computational models of pitch and timbre , the role of

  3. Library Computing.

    ERIC Educational Resources Information Center

    Dayall, Susan A.; And Others

    1987-01-01

    Six articles on computers in libraries discuss training librarians and staff to use new software; appropriate technology; system upgrades of the Research Libraries Group's information system; pre-IBM PC microcomputers; multiuser systems for small to medium-sized libraries; and a library user's view of the traditional card catalog. (EM)

  4. Computational trigonometry

    SciTech Connect

    Gustafson, K.

    1994-12-31

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

  5. Computational Estimation

    ERIC Educational Resources Information Center

    Fung, Maria G.; Latulippe, Christine L.

    2010-01-01

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

  6. Business Computers.

    ERIC Educational Resources Information Center

    Canipe, Stephen L.

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

  7. Computer Guerrillas.

    ERIC Educational Resources Information Center

    Immel, A. Richard

    1983-01-01

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

  8. Computer Corner.

    ERIC Educational Resources Information Center

    Mason, Margie

    1985-01-01

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

  9. Computational Physics.

    ERIC Educational Resources Information Center

    Borcherds, P. H.

    1986-01-01

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

  10. Computational Musicology.

    ERIC Educational Resources Information Center

    Bel, Bernard; Vecchione, Bernard

    1993-01-01

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

  11. Computer Corner.

    ERIC Educational Resources Information Center

    Smith, David A.; And Others

    1986-01-01

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

  12. Networking computers.

    PubMed

    McBride, D C

    1997-03-01

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

  13. COMPUTATIONAL SOCIOLINGUISTICS.

    ERIC Educational Resources Information Center

    SEDELOW, WALTER A., JR.

    THE USE OF THE COMPUTER MAY BE ONE OF THE WAYS IN WHICH VARIED LINGUISTIC INTERESTS (SOCIOLINGUISTICS, PSYCHOLINGUISTICS) COME TO BE RENDERED INTERRELATED AND EVEN INTELLECTUALLY COHERENT. (THE CRITERION OF COHERENCE IS SET HERE AT MONISM AS TO MODELS.) ONE OF THE AUTHOR'S MAJOR INTERESTS IS A SYSTEMATIC APPROACH TO SCIENTIFIC CREATIVITY,…

  14. Computational Mathematics

    DTIC Science & Technology

    2012-03-06

    Marsha Berger, NYU) Inclusion of the Adaptation/Adjoint module, Embedded Boundary Methods in the software package Cart3D --- Transition to NASA...ONR, DOE, AFRL, DIA Cart3D used for computing Formation Flight to reduce drag and improve energy efficiency Application to Explosively Formed

  15. 48 CFR 42.709-4 - Computing interest.

    Code of Federal Regulations, 2010 CFR

    2010-10-01

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

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

    NASA Astrophysics Data System (ADS)

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

    2015-12-01

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

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

    ERIC Educational Resources Information Center

    Los Angeles Community Coll. District, CA.

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

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

    ERIC Educational Resources Information Center

    Los Angeles Community Coll. District, CA.

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

  19. RATIO COMPUTER

    DOEpatents

    Post, R.F.

    1958-11-11

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

  20. Computational Combustion

    SciTech Connect

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

    2004-08-26

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

  1. Computational Physics

    NASA Astrophysics Data System (ADS)

    Thijssen, Jos

    2013-10-01

    1. Introduction; 2. Quantum scattering with a spherically symmetric potential; 3. The variational method for the Schrödinger equation; 4. The Hartree-Fock method; 5. Density functional theory; 6. Solving the Schrödinger equation in periodic solids; 7. Classical equilibrium statistical mechanics; 8. Molecular dynamics simulations; 9. Quantum molecular dynamics; 10. The Monte Carlo method; 11. Transfer matrix and diagonalisation of spin chains; 12. Quantum Monte Carlo methods; 13. The infinite element method for partial differential equations; 14. The lattice Boltzmann method for fluid dynamics; 15. Computational methods for lattice field theories; 16. High performance computing and parallelism; Appendix A. Numerical methods; Appendix B. Random number generators; References; Index.

  2. Singularity computations

    NASA Technical Reports Server (NTRS)

    Swedlow, J. L.

    1976-01-01

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

  3. Spatial Computation

    DTIC Science & Technology

    2003-12-01

    particular program, synthesized under compiler control from the application source code . The translation is illustrated in Figure 1.4. From now on, when we use...very efficient method of exploring the design of complex application-specific system-on-a-chip devices using only the application source code . • New...computation gates. This frees, but also complicates, the com- pilation process. In order to handle the great semantic gap between the source code and the

  4. Computational enzymology.

    PubMed

    Lonsdale, Richard; Ranaghan, Kara E; Mulholland, Adrian J

    2010-04-14

    Molecular simulations and modelling are changing the science of enzymology. Calculations can provide detailed, atomic-level insight into the fundamental mechanisms of biological catalysts. Computational enzymology is a rapidly developing area, and is testing theories of catalysis, challenging 'textbook' mechanisms, and identifying novel catalytic mechanisms. Increasingly, modelling is contributing directly to experimental studies of enzyme-catalysed reactions. Potential practical applications include interpretation of experimental data, catalyst design and drug development.

  5. Computational Electromagnetics

    DTIC Science & Technology

    2011-02-20

    a collaboration between Caltech’s postdoctoral associate N. Albin and OB) have shown that, for a variety of reasons, the first-order...KZK approximation", Nathan Albin , Oscar P. Bruno, Theresa Y. Cheung and Robin O. Cleveland, preprint, (2011) "A Spectral FC Solver for the Compressible...Navier-Stokes Equations in General Domains I: Explicit time-stepping" Nathan Albin and Oscar P. Bruno, To appear in Journal of Computational Physics

  6. World War II Homefront.

    ERIC Educational Resources Information Center

    Garcia, Rachel

    2002-01-01

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

  7. Quantum Computers

    DTIC Science & Technology

    2010-03-04

    1227–1230 (2009). 31. Olmschenk, S. et al. Quantum teleportation between distant matter qubits. Science 323, 486–489 (2009). 32. Dür, W., Briegel, H...REVIEWS Quantum computers T. D. Ladd1{, F. Jelezko2, R. Laflamme3,4,5, Y. Nakamura6,7, C. Monroe8,9 & J. L. O’Brien10 Over the past several decades... quantum information science has emerged to seek answers to the question: can we gain some advantage by storing, transmitting and processing

  8. Computer grants

    NASA Astrophysics Data System (ADS)

    The Computer and Information Science and Engineering Directorate of the National Science Foundation will offer educational supplements to CISE grants in Fiscal Year 1990. The purpose of the supplements is to establish closer links between CISE-supported research and undergraduate education and to accelerate transfer into the classroom of research results from work done under existing research grants. Any principal investigator with an active NSF research award from a program in the CISE Directorate can apply for an educational supplement. Proposals should be for creative activities to improve education, not for research.

  9. Computer vision

    NASA Technical Reports Server (NTRS)

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

    1981-01-01

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

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

    SciTech Connect

    Pople, John A.

    2001-03-29

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

  11. LSPRAY-II: A Lagrangian Spray Module

    NASA Technical Reports Server (NTRS)

    Raju, M. S.

    2004-01-01

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

  12. Computational crystallization.

    PubMed

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

    2016-07-15

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

  13. PEP-II RF Feedback System Simulation

    SciTech Connect

    Tighe, R.

    2004-03-11

    A model containing the fundamental impedance of the PEP-II cavity along with the longitudinal beam dynamics and feedback system components is in use. It is prepared in a format allowing time-domain as well as frequency-domain analysis and full graphics capability. Matlab and Simulink are control system design and analysis programs (widely available) with many built-in tools. The model allows the use of compiled C-code modules for compute intensive portions.

  14. Software and Physics Simulation at Belle II

    NASA Astrophysics Data System (ADS)

    Fulsom, Bryan; Belle Collaboration, II

    2016-03-01

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

  15. PEP-II prototype klystron

    SciTech Connect

    Fowkes, W.R.; Caryotakis, G.; Lee, T.G.; Pearson, C.; Wright, E.L.

    1993-04-01

    A 540-kW continuous-wave (cw) klystron operating at 476 MHz was developed for use as a power source for testing PEP-II rf accelerating cavities and rf windows. It also serves as a prototype for a 1.2 MW cw klystron presently being developed as a potential rf source for asymmetric colliding ring use. The design incorporates the concepts and many of the parts used in the original 353 MHz PEP klystron developed sixteen years ago. The superior computer simulation codes available today result in improved performance with the cavity frequencies, drift lengths, and output circuit optimized for the higher frequency.The design and operating results of this tube are described with particular emphasis on the factors which affect efficiency and stability.

  16. Physics Division computer facilities

    SciTech Connect

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

    1995-08-01

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

  17. Computational introspection

    SciTech Connect

    Batali, J.

    1983-02-01

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

  18. Computer vision

    SciTech Connect

    Not Available

    1982-01-01

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

  19. Computational micromechanics

    NASA Astrophysics Data System (ADS)

    Ortiz, M.

    1996-09-01

    Selected issues in computational micromechanics are reviewed, with particular emphasis on multiple-scale problems and micromechanical models of material behavior. Examples considered include: the bridging of atomistic and continuum scales, with application to nanoindentation and the brittle-to-ductile transition; the development of dislocation-based constitutive relations for pure metallic crystals and intermetallic compounds, with applications to fracture of single crystals and bicrystals; the simulation of non-planar three-dimensional crack growth at the microscale, with application to mixed mode I III effective behavior and crack trapping and bridging in fiber-reinforced composites; and the direct micromechanical simulation of fragmentation of brittle solids and subsequent flow of the comminuted phase.

  20. Computer simulation of superionic conductors: II. Cationic conductors. Review

    SciTech Connect

    Ivanov-Shitz, A. K.

    2007-03-15

    The state of the art of the molecular-dynamics simulation of superionic conductors is reviewed. The main studies devoted to the structural, dynamic, and transport properties of the basic classes of solid electrolytes with conductivity via silver, copper, lithium, sodium, and hydrogen cations are considered. The premelting effect in ionic crystals is discussed.

  1. Modeling extracellular electrical stimulation: II. Computational validation and numerical results.

    PubMed

    Tahayori, Bahman; Meffin, Hamish; Dokos, Socrates; Burkitt, Anthony N; Grayden, David B

    2012-12-01

    The validity of approximate equations describing the membrane potential under extracellular electrical stimulation (Meffin et al 2012 J. Neural Eng. 9 065005) is investigated through finite element analysis in this paper. To this end, the finite element method is used to simulate a cylindrical neurite under extracellular stimulation. Laplace's equations with appropriate boundary conditions are solved numerically in three dimensions and the results are compared to the approximate analytic solutions. Simulation results are in agreement with the approximate analytic expressions for longitudinal and transverse modes of stimulation. The range of validity of the equations describing the membrane potential for different values of stimulation and neurite parameters are presented as well. The results indicate that the analytic approach can be used to model extracellular electrical stimulation for realistic physiological parameters with a high level of accuracy.

  2. BEETLE II: A System for Tutoring and Computational Linguistics Experimentation

    DTIC Science & Technology

    2010-07-01

    Rosé and Torrey , 2005). Having a system that al- lows more unrestricted language input will pro- vide a more balanced comparison. We are also...Ann Hockey, Oliver Lemon, Ellen Campana, Laura Hiatt, Gregory Aist, James Hieronymus, Alexander Gruenstein, and John Dowding. 2003. Targeted help for...Florida, May. C.P. Rosé and C. Torrey . 2005. Interactivity versus ex- pectation: Eliciting learning oriented behavior with tutorial dialogue systems

  3. FIRE II Cirrus Info

    Atmospheric Science Data Center

    2014-03-18

    ... Page:  FIRE II Main Grouping:  Cirrus Description:  First ISCCP Regional Experiment (FIRE) ... stratocumulus systems, the radiative properties of these clouds and their interactions. Data Products:  Cirrus ...

  4. START II and beyond

    SciTech Connect

    Mendelsohn, J.

    1996-10-01

    The second Strategic Arms Reduction Treaty (START II), signed by President George Bush and Russian President Boris yeltsin in January 1993, was ratified by the US Senate in January 1996 by and overwhelming vote of 87-4. The treaty, which will slash the strategic arsenals of the United States and Russia to 3,000-3,500 warheads each, is now before the two houses of the Russian Parliament (the Duma and the Federation Council) awaiting ratification amidst confusion and criticism. The Yeltsin administration supports START II and spoke in favor of Russian ratification after the Senate acted on the treaty. The Russian foreign minister and the Russian military believed that START II should be ratified as soon as possible. During the recent presidential campaign and his subsequent illness, President Yeltsin has been virtually silent on the subject of START II and nuclear force reductions. Without a push from the Yeltsin administration, the tone among Duma members, has been sharply critical of START II. Voices across the Russian political spectrum have questioned the treaty and linked it to constraints on highly capable theater missile defense (TMD) systems and the continued viability of the ABM Treaty. And urged that START II ratification be held hostage until NATO abandons its plans to expand eastward. Although the START I and START II accords have generated the momentum, opportunity and expectation-both domestic and international-for additional nuclear arms reductions, the current impasse over ratification in the Duma has cast a shadow over the future of START II and raised questions about the chances for any follow-on (START III) agreement.

  5. Mod II engine development

    NASA Technical Reports Server (NTRS)

    Karl, David W.

    1987-01-01

    The Mod II engine, a four-cylinder, automotive Stirling engine utilizing the Siemens-Rinia double-acting concept, was assembled and became operational in January 1986. This paper describes the Mod II engine, its first assembly, and the subsequent development work done on engine components up to the point that engine performance characterization testing took place. Performance data for the engine are included.

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

    PubMed

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

    2015-01-05

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

  7. Cost Computations for Cyber Fighter Associate

    DTIC Science & Technology

    2015-05-01

    Computational and Information Sciences Directorate, ARL Approved for public release; distribution unlimited. FOR OFFICIAL USE ONLY...delete if not FOUO) ii REPORT DOCUMENTATION PAGE Form Approved OMB No. 0704-0188 Public reporting burden for this collection of information is...the data needed, and completing and reviewing the collection information . Send comments regarding this burden estimate or any other aspect of this

  8. Foreign Language Teaching and the Computer.

    ERIC Educational Resources Information Center

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

    1986-01-01

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

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

    ERIC Educational Resources Information Center

    Moore, John W.

    1983-01-01

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

  10. Making Apple Computers Accessible to Blind Children.

    ERIC Educational Resources Information Center

    Renouf, Andrew; Phillips, Susan

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

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

    DOEpatents

    Nilsen, Curt A.

    1997-01-01

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

  12. Degree of polarization of type-II unpolarized light

    SciTech Connect

    Luis, Alfredo

    2007-05-15

    We address a quantitative determination of the degree of polarization of type-II unpolarized light via the computation of the distance between the polarization distribution and the uniform distribution associated with fully unpolarized light (i.e., type-I unpolarized light or natural light). We determine the maximum degree of polarization for type-II unpolarized light and the states reaching it. We show that the degree of polarization can be arbitrarily large, approaching complete polarization for increasing mean photon numbers.

  13. Carnitine palmitoyltransferase II deficiency

    PubMed Central

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

    2008-01-01

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

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

    NASA Astrophysics Data System (ADS)

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

    2014-11-01

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

  15. Computer applications to geotechnical engineering

    NASA Astrophysics Data System (ADS)

    Eddy, D. K.

    1983-08-01

    This report presents four geotechnical engineering programs for use on personal computing systems. An Apple II-Plus operating with DOS 3.3 Applesoft language was used. The programs include the solution of the signpost problem, the cantilevered sheet pile problem, the slope stability problem, and the flexible pavement design program. Each chapter is independent and does not rely upon theories or data presented in other chapters. A chapter outlines the theory used and also presents a users guide, a program list, and verification of the program by hand calculation. This report assimilates the product a practicing engineer would expect to receive when procuring software services.

  16. Implementing the UCSD PASCAL system on the MODCOMP computer. [deep space network

    NASA Technical Reports Server (NTRS)

    Wolfe, T.

    1980-01-01

    The implementation of an interactive software development system (UCSD PASCAL) on the MODCOMP computer is discussed. The development of an interpreter for the MODCOMP II and the MODCOMP IV computers, written in MODCOMP II assembly language, is described. The complete Pascal programming system was run successfully on a MODCOMP II and MODCOMP IV under both the MAX II/III and MAX IV operating systems. The source code for an 8080 microcomputer version of the interpreter was used as the design for the MODCOMP interpreter. A mapping of the functions within the 8080 interpreter into MODCOMP II assembly language was the method used to code the interpreter.

  17. About APPLE II Operation

    SciTech Connect

    Schmidt, T.; Zimoch, D.

    2007-01-19

    The operation of an APPLE II based undulator beamline with all its polarization states (linear horizontal and vertical, circular and elliptical, and continous variation of the linear vector) requires an effective description allowing an automated calculation of gap and shift parameter as function of energy and operation mode. The extension of the linear polarization range from 0 to 180 deg. requires 4 shiftable magnet arrrays, permitting use of the APU (adjustable phase undulator) concept. Studies for a pure fixed gap APPLE II for the SLS revealed surprising symmetries between circular and linear polarization modes allowing for simplified operation. A semi-analytical model covering all types of APPLE II and its implementation will be presented.

  18. Mod II engine performance

    NASA Technical Reports Server (NTRS)

    Richey, Albert E.; Huang, Shyan-Cherng

    1987-01-01

    The testing of a prototype of an automotive Stirling engine, the Mod II, is discussed. The Mod II is a one-piece cast block with a V-4 single-crankshaft configuration and an annular regenerator/cooler design. The initial testing of Mod II concentrated on the basic engine, with auxiliaries driven by power sources external to the engine. The performance of the engine was tested at 720 C set temperature and 820 C tube temperature. At 720 C, it is observed that the power deficiency is speed dependent and linear, with a weak pressure dependency, and at 820 C, the power deficiency is speed and pressure dependent. The effects of buoyancy and nozzle spray pattern on the heater temperature spread are investigated. The characterization of the oil pump and the operating cycle and temperature spread tests are proposed for further evaluation of the engine.

  19. Environmental Education and Computer Simulation in New Zealand.

    ERIC Educational Resources Information Center

    Chalmers, Lex

    1981-01-01

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

  20. Application Of Computer Simulation To The Entertainment Industry

    NASA Astrophysics Data System (ADS)

    Mittelman, Phillip S.

    1983-10-01

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

  1. How to Program the Principal's Office for the Computer Age.

    ERIC Educational Resources Information Center

    Frankel, Steven

    1983-01-01

    Explains why principals' offices need computers and discusses the characteristics of inexpensive personal business computers, including their operating systems, disk drives, memory, and compactness. Reviews software available for word processing, accounting, database management, and communications, and compares the Kaypro II, Morrow, and Osborne I…

  2. 7 CFR 1006.61 - Computation of uniform prices.

    Code of Federal Regulations, 2011 CFR

    2011-01-01

    ..., the market administrator shall compute a uniform butterfat price, a uniform skim milk price, and a... section. (b) Uniform skim milk price. The uniform skim milk price per hundredweight, rounded to the... included in these computations: (i) The total skim pounds of producer milk; and (ii) The total skim...

  3. 7 CFR 1007.61 - Computation of uniform prices.

    Code of Federal Regulations, 2011 CFR

    2011-01-01

    ..., the market administrator shall compute a uniform butterfat price, a uniform skim milk price, and a... section. (b) Uniform skim milk price. The uniform skim milk price per hundredweight, rounded to the... included in these computations: (i) The total skim pounds of producer milk; and (ii) The total skim...

  4. 7 CFR 1007.61 - Computation of uniform prices.

    Code of Federal Regulations, 2010 CFR

    2010-01-01

    ..., the market administrator shall compute a uniform butterfat price, a uniform skim milk price, and a... section. (b) Uniform skim milk price. The uniform skim milk price per hundredweight, rounded to the... included in these computations: (i) The total skim pounds of producer milk; and (ii) The total skim...

  5. 7 CFR 1131.61 - Computation of uniform prices.

    Code of Federal Regulations, 2011 CFR

    2011-01-01

    ..., the market administrator shall compute a uniform butterfat price, a uniform skim milk price, and a... section. (b) Uniform skim milk price. The uniform skim milk price per hundredweight, rounded to the... included in these computations: (i) The total skim pounds of producer milk; and (ii) The total skim...

  6. 7 CFR 1005.61 - Computation of uniform prices.

    Code of Federal Regulations, 2010 CFR

    2010-01-01

    ... month, the market administrator shall compute a uniform butterfat price, a uniform skim milk price, and...) and (a)(2) of this section. (b) Uniform skim milk price. The uniform skim milk price per hundredweight... included in these computations: (i) The total skim pounds of producer milk; and (ii) The total skim...

  7. 7 CFR 1006.61 - Computation of uniform prices.

    Code of Federal Regulations, 2010 CFR

    2010-01-01

    ..., the market administrator shall compute a uniform butterfat price, a uniform skim milk price, and a... section. (b) Uniform skim milk price. The uniform skim milk price per hundredweight, rounded to the... included in these computations: (i) The total skim pounds of producer milk; and (ii) The total skim...

  8. 7 CFR 1005.61 - Computation of uniform prices.

    Code of Federal Regulations, 2011 CFR

    2011-01-01

    ... month, the market administrator shall compute a uniform butterfat price, a uniform skim milk price, and...) and (a)(2) of this section. (b) Uniform skim milk price. The uniform skim milk price per hundredweight... included in these computations: (i) The total skim pounds of producer milk; and (ii) The total skim...

  9. 7 CFR 1131.61 - Computation of uniform prices.

    Code of Federal Regulations, 2010 CFR

    2010-01-01

    ..., the market administrator shall compute a uniform butterfat price, a uniform skim milk price, and a... section. (b) Uniform skim milk price. The uniform skim milk price per hundredweight, rounded to the... included in these computations: (i) The total skim pounds of producer milk; and (ii) The total skim...

  10. Competing Ideologies in Software Design for Computer-Aided Composition.

    ERIC Educational Resources Information Center

    LeBlanc, Paul

    1990-01-01

    Illustrates the ideological foundations of computer-assisted composition (CAC) software by comparing two computer-writing aids: "Grammatik II" and "Interchange." Notes that many of the best CAC programs have come out of the composition classroom. Argues that English departments must support and reward those who work in CAC design. (RS)

  11. Specialized computer architectures for computational aerodynamics

    NASA Technical Reports Server (NTRS)

    Stevenson, D. K.

    1978-01-01

    In recent years, computational fluid dynamics has made significant progress in modelling aerodynamic phenomena. Currently, one of the major barriers to future development lies in the compute-intensive nature of the numerical formulations and the relative high cost of performing these computations on commercially available general purpose computers, a cost high with respect to dollar expenditure and/or elapsed time. Today's computing technology will support a program designed to create specialized computing facilities to be dedicated to the important problems of computational aerodynamics. One of the still unresolved questions is the organization of the computing components in such a facility. The characteristics of fluid dynamic problems which will have significant impact on the choice of computer architecture for a specialized facility are reviewed.

  12. SAGE II Ozone Analysis

    NASA Technical Reports Server (NTRS)

    Cunnold, Derek; Wang, Ray

    2002-01-01

    Publications from 1999-2002 describing research funded by the SAGE II contract to Dr. Cunnold and Dr. Wang are listed below. Our most recent accomplishments include a detailed analysis of the quality of SAGE II, v6.1, ozone measurements below 20 km altitude (Wang et al., 2002 and Kar et al., 2002) and an analysis of the consistency between SAGE upper stratospheric ozone trends and model predictions with emphasis on hemispheric asymmetry (Li et al., 2001). Abstracts of the 11 papers are attached.

  13. Program Facilitates Distributed Computing

    NASA Technical Reports Server (NTRS)

    Hui, Joseph

    1993-01-01

    KNET computer program facilitates distribution of computing between UNIX-compatible local host computer and remote host computer, which may or may not be UNIX-compatible. Capable of automatic remote log-in. User communicates interactively with remote host computer. Data output from remote host computer directed to local screen, to local file, and/or to local process. Conversely, data input from keyboard, local file, or local process directed to remote host computer. Written in ANSI standard C language.

  14. Pediatric cranial computed tomography

    SciTech Connect

    Yamada, H.

    1984-01-01

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

  15. Instant Insanity II

    ERIC Educational Resources Information Center

    Richmond, Tom; Young, Aaron

    2013-01-01

    "Instant Insanity II" is a sliding mechanical puzzle whose solution requires the special alignment of 16 colored tiles. We count the number of solutions of the puzzle's classic challenge and show that the more difficult ultimate challenge has, up to row permutation, exactly two solutions, and further show that no…

  16. Dissecting Diversity Part II

    ERIC Educational Resources Information Center

    Matthews, Frank

    2005-01-01

    This article presents "Dissecting Diversity, Part II," the conclusion of a wide-ranging two-part roundtable discussion on diversity in higher education. The participants were as follows: Lezli Baskerville, J.D., President and CEO of the National Association for Equal Opportunity (NAFEO); Dr. Gerald E. Gipp, Executive Director of the…

  17. Listen & Learn II.

    ERIC Educational Resources Information Center

    Community Building Resources, Spruce Grove (Alberta).

    Six community builders in Edmonton, Alberta, planned, developed, and implemented Listen and Learn II, a reflective research project in asset-based community building, over a 6-month period in 1998. They met regularly over 2 months to plan the research and design a method that was open to participation at any stage, encouraged exchange of…

  18. A la Mode II.

    ERIC Educational Resources Information Center

    Stowe, Richard A.

    This paper describes two modes of educational decision-making: Mode I, in which the instructor makes such decisions as what to teach, to whom, when, in what order, at what pace, and at what complexity level; and Mode II, in which the learner makes the decisions. While Mode I comprises most of what is regarded as formal education, the learner in…

  19. Periodontics II: Course Proposal.

    ERIC Educational Resources Information Center

    Dordick, Bruce

    A proposal is presented for Periodontics II, a course offered at the Community College of Philadelphia to give the dental hygiene/assisting student an understanding of the disease states of the periodontium and their treatment. A standardized course proposal cover form is given, followed by a statement of purpose for the course, a list of major…

  20. Class II Microcins

    NASA Astrophysics Data System (ADS)

    Vassiliadis, Gaëlle; Destoumieux-Garzón, Delphine; Peduzzi, Jean

    Class II microcins are 4.9- to 8.9-kDa polypeptides produced by and active against enterobacteria. They are classified into two subfamilies according to their structure and their gene cluster arrangement. While class IIa microcins undergo no posttranslational modification, class IIb microcins show a conserved C-terminal sequence that carries a salmochelin-like siderophore motif as a posttranslational modification. Aside from this C-terminal end, which is the signature of class IIb microcins, some sequence similarities can be observed within and between class II subclasses, suggesting the existence of common ancestors. Their mechanisms of action are still under investigation, but several class II microcins use inner membrane proteins as cellular targets, and some of them are membrane-active. Like group B colicins, many, if not all, class II microcins are TonB- and energy-dependent and use catecholate siderophore receptors for recognition/­translocation across the outer membrane. In that context, class IIb microcins are considered to have developed molecular mimicry to increase their affinity for their outer membrane receptors through their salmochelin-like posttranslational modification.

  1. Assembly of a Neural Analog Computer. Phase 2

    DTIC Science & Technology

    1994-02-15

    Neural Computer . Analog VLSI Implementation of Neural Systems, IEEE Carver Mead, Mohammed Ismail, Eds., Kiluwer Academic Publishers, Boston, MA. 1989... Analog Neural Compuer With Modular Architecture for Real-Time Dynamic Computations . IEEE Transactions On Solid State Circuits V 27 82.-92 1992. 9...D FINAL REPORT PHASE II ONR CONTRACT # N00014-91-c-0204 ASSEMBLY OF A NEURAL ANALOG COMPUTER This documen: he- tbeen approved fox public reiease and

  2. Inhibitory role of peroxiredoxin II (Prx II) on cellular senescence.

    PubMed

    Han, Ying-Hao; Kim, Hyun-Sun; Kim, Jin-Man; Kim, Sang-Keun; Yu, Dae-Yeul; Moon, Eun-Yi

    2005-08-29

    Reactive oxygen species (ROS) were generated in all oxygen-utilizing organisms. Peroxiredoxin II (Prx II) as one of antioxidant enzymes may play a protective role against the oxidative damage caused by ROS. In order to define the role of Prx II in organismal aging, we evaluated cellular senescence in Prx II(-/-) mouse embryonic fibroblast (MEF). As compared to wild type MEF, cellular senescence was accelerated in Prx II(-/-) MEF. Senescence-associated (SA)-beta-galactosidase (Gal)-positive cell formation was about 30% higher in Prx II(-/-) MEF. N-Acetyl-l-cysteine (NAC) treatment attenuated SA-beta-Gal-positive cell formation. Prx II(-/-) MEF exhibited the higher G2/M (41%) and lower S (1.6%) phase cells as compared to 24% and 7.3% [corrected] in wild type MEF, respectively. A high increase in the p16 and a slight increase in the p21 and p53 levels were detected in PrxII(-/-) MEF cells. The cellular senescence of Prx II(-/-) MEF was correlated with the organismal aging of Prx II(-/-) mouse skin. While extracellular signal-regulated kinase (ERK) and p38 activation was detected in Prx II(-/-) MEF, ERK and c-Jun N-terminal kinase (JNK) activation was detected in Prx II(-/-) skin. These results suggest that Prx II may function as an enzymatic antioxidant to prevent cellular senescence and skin aging.

  3. Interpretive computer simulator for the NASA Standard Spacecraft Computer-2 (NSSC-2)

    NASA Technical Reports Server (NTRS)

    Smith, R. S.; Noland, M. S.

    1979-01-01

    An Interpretive Computer Simulator (ICS) for the NASA Standard Spacecraft Computer-II (NSSC-II) was developed as a code verification and testing tool for the Annular Suspension and Pointing System (ASPS) project. The simulator is written in the higher level language PASCAL and implented on the CDC CYBER series computer system. It is supported by a metal assembler, a linkage loader for the NSSC-II, and a utility library to meet the application requirements. The architectural design of the NSSC-II is that of an IBM System/360 (S/360) and supports all but four instructions of the S/360 standard instruction set. The structural design of the ICS is described with emphasis on the design differences between it and the NSSC-II hardware. The program flow is diagrammed, with the function of each procedure being defined; the instruction implementation is discussed in broad terms; and the instruction timings used in the ICS are listed. An example of the steps required to process an assembly level language program on the ICS is included. The example illustrates the control cards necessary to assemble, load, and execute assembly language code; the sample program to to be executed; the executable load module produced by the loader; and the resulting output produced by the ICS.

  4. Ion kinetic transport in TJ-II

    SciTech Connect

    Velasco, J. L.; Tarancon, A.; Castejon, F.; Fernandez, L. A.; Martin-Mayor, V.

    2008-11-02

    The ion Drift Kinetic Equation (DKE) which describes the ion collisional transport is solved for the TJ-II device plasmas. This non-linear equation is computed by performing a mean field iterative calculation. In each step of the calculation, a Fokker-Planck equation is solved by means of the Langevin approach: one million particles are followed in a realistic TJ-II magnetic configuration, taking into account collisions and electric field. This allows to avoid the assumptions made in the usual neoclassical approach, namely considering radially narrow particle trajectories, diffusive transport, energy conservation and infinite parallel transport. As a consequence, global features of transport, not present in the customary neoclassical models, appear: non-diffusive transport and asymmetries on the magnetic surfaces.

  5. CAA: Computer Assisted Athletics.

    ERIC Educational Resources Information Center

    Hall, John H.

    Computers have been used in a variety of applications for athletics since the late 1950's. These have ranged from computer-controlled electric scoreboards to computer-designed pole vaulting poles. Described in this paper are a computer-based athletic injury reporting system and a computer-assisted football scouting system. The injury reporting…

  6. The assumptions of computing

    SciTech Connect

    Huggins, J.K.

    1994-12-31

    The use of computers, like any technological activity, is not content-neutral. Users of computers constantly interact with assumptions regarding worthwhile activity which are embedded in any computing system. Directly questioning these assumptions in the context of computing allows us to develop an understanding of responsible computing.

  7. Democratizing Computer Science

    ERIC Educational Resources Information Center

    Margolis, Jane; Goode, Joanna; Ryoo, Jean J.

    2015-01-01

    Computer science programs are too often identified with a narrow stratum of the student population, often white or Asian boys who have access to computers at home. But because computers play such a huge role in our world today, all students can benefit from the study of computer science and the opportunity to build skills related to computing. The…

  8. The Old Computers' Home.

    ERIC Educational Resources Information Center

    Angier, Natalie

    1983-01-01

    The Computer Museum in Marlborough, Massachusetts houses old and not-so-old calculators, famous old computers and parts of computers, photographs and assorted memorabilia, computer-generated murals, and even a computer made of Tinkertoys that plays tick-tack-toe. The development of the museum and selected exhibits is described. (Author/JN)

  9. Computing the Profession.

    ERIC Educational Resources Information Center

    Denning, Peter J.

    1998-01-01

    Discussion of computing as a science and profession examines the chasm between computer scientists and users, barriers to the use and growth of computing, experimental computer science, computational science, software engineering, professional identity, professional practices, applications of technology, innovation, field boundaries, and…

  10. Tying into Computers.

    ERIC Educational Resources Information Center

    Canipe, Stephen L.

    Topics in this paper include: sources of computer programs, public domain software, copyright violations, purposes of computers in classrooms (drill/practice and interactive learning), computer assisted instruction, flow charts, and computer clubs (such as App-le-kations in Charlotte, North Carolina). A complete listing of two computer programs…

  11. Computational thinking and thinking about computing

    PubMed Central

    Wing, Jeannette M.

    2008-01-01

    Computational thinking will influence everyone in every field of endeavour. This vision poses a new educational challenge for our society, especially for our children. In thinking about computing, we need to be attuned to the three drivers of our field: science, technology and society. Accelerating technological advances and monumental societal demands force us to revisit the most basic scientific questions of computing. PMID:18672462

  12. Catalytic determination of Pb(II) in the presence of Cu(II).

    PubMed

    Rustoiu-Csavdari, A; Bâldea, S; Mihai, D

    2002-09-01

    A kinetic method is presented to determine micro-molar amounts of Pb(II) from various river and wastewater samples, in the presence of trace copper. The procedure is based on the catalytic effect of both species on the oxidation of mercaptosuccinic acid by chromate in acidic media. The extent of the reaction is followed spectrophotometrically at 420 nm and pseudo-first-order rate coefficients of the rate-determining step are determined as a function of catalyst concentrations. The optimum operating conditions (ionic strength, temperature, and concentration of reagents) regarding sensitivity towards lead were established. Interference by several ionic species has been studied. The effect of Fe(III), the only severe interferent, is suppressed by complexation with 1,10-phenantroline. The bi-component calibration model employs an artificial neural network to compute the Pb(II) concentration from a k(obsd) value and the a priori-known Cu(II) concentration of the sample. Working concentration ranges are 20-2160 micro g L(-1) for Pb(II) and 80-650 micro g L(-1) for Cu(II), respectively. Detection limits are 20 micro g L(-1) Pb(II) and 80 micro g L(-1) Cu(II), respectively. The relative standard deviations (3 measurements) for four different testing points are lower than 2.5%. The method was applied to samples of river and wastewater of the mining region of Baia-Mare, Northern Romania. The results were compared to those obtained by an officially standardized AAS method. Good agreement was achieved. The method is inexpensive, fairly rapid, and sensitive. Its working range covers the exact range of concentrations usually encountered in the mentioned geographic area.

  13. Role of Bound Zn(II) in the CadC Cd(II)/Pb(II)/Zn(II)-Responsive Repressor

    SciTech Connect

    Kandegedara, A.; Thiyagarajan, S; Kondapalli, K; Stemmler, T; Rosen, B

    2009-01-01

    The Staphylococcus aureus plasmid pI258 cadCA operon encodes a P-type ATPase, CadA, that confers resistance to Cd(II)/Pb(II)/Zn(II). Expression is regulated by CadC, a homodimeric repressor that dissociates from the cad operator/promoter upon binding of Cd(II), Pb(II), or Zn(II). CadC is a member of the ArsR/SmtB family of metalloregulatory proteins. The crystal structure of CadC shows two types of metal binding sites, termed Site 1 and Site 2, and the homodimer has two of each. Site 1 is the physiological inducer binding site. The two Site 2 metal binding sites are formed at the dimerization interface. Site 2 is not regulatory in CadC but is regulatory in the homologue SmtB. Here the role of each site was investigated by mutagenesis. Both sites bind either Cd(II) or Zn(II). However, Site 1 has higher affinity for Cd(II) over Zn(II), and Site 2 prefers Zn(II) over Cd(II). Site 2 is not required for either derepression or dimerization. The crystal structure of the wild type with bound Zn(II) and of a mutant lacking Site 2 was compared with the SmtB structure with and without bound Zn(II). We propose that an arginine residue allows for Zn(II) regulation in SmtB and, conversely, a glycine results in a lack of regulation by Zn(II) in CadC. We propose that a glycine residue was ancestral whether the repressor binds Zn(II) at a Site 2 like CadC or has no Site 2 like the paralogous ArsR and implies that acquisition of regulatory ability in SmtB was a more recent evolutionary event.

  14. An energetic comparison of different models for the oxygen evolving complex of photosystem II.

    PubMed

    Siegbahn, Per E M

    2009-12-30

    The computed total energy from a cluster model DFT calculation is used to discriminate between different suggested models for the oxygen evolving complex of photosystem II. The comparison between different structures rules out several suggestions. Only one suggested structure remains.

  15. New Editions for the Apple II of the Chelsea Science Simulations.

    ERIC Educational Resources Information Center

    Pipeline, 1983

    1983-01-01

    Ten computer simulations for the Apple II are described. Subject areas of programs include: population dynamics, plant competition, enzyme kinetics, evolution and natural selection, genetic mapping, ammonia synthesis, reaction kinetics, wave interference/diffraction, satellite orbits, and particle scattering. (JN)

  16. Avoiding Computer Viruses.

    ERIC Educational Resources Information Center

    Rowe, Joyce; And Others

    1989-01-01

    The threat of computer sabotage is a real concern to business teachers and others responsible for academic computer facilities. Teachers can minimize the possibility. Eight suggestions for avoiding computer viruses are given. (JOW)

  17. Computer Viruses: An Overview.

    ERIC Educational Resources Information Center

    Marmion, Dan

    1990-01-01

    Discusses the early history and current proliferation of computer viruses that occur on Macintosh and DOS personal computers, mentions virus detection programs, and offers suggestions for how libraries can protect themselves and their users from damage by computer viruses. (LRW)

  18. Computer Literacy Revisited.

    ERIC Educational Resources Information Center

    Klassen, Daniel

    1983-01-01

    This examination of important trends in the field of computing and education identifies and discusses four key computer literacy goals for educators as well as obstacles facing educators concerned with computer literacy. Nine references are listed. (Author/MBR)

  19. ADVANCED COMPUTATIONAL METHODS IN DOSE MODELING: APPLICATION OF COMPUTATIONAL BIOPHYSICAL TRANSPORT, COMPUTATIONAL CHEMISTRY, AND COMPUTATIONAL BIOLOGY

    EPA Science Inventory

    Computational toxicology (CompTox) leverages the significant gains in computing power and computational techniques (e.g., numerical approaches, structure-activity relationships, bioinformatics) realized over the last few years, thereby reducing costs and increasing efficiency i...

  20. Computers and Employment.

    ERIC Educational Resources Information Center

    McConnell, Sheila; And Others

    1996-01-01

    Includes "Role of Computers in Reshaping the Work Force" (McConnell); "Semiconductors" (Moris); "Computer Manufacturing" (Warnke); "Commercial Banking Transformed by Computer Technology" (Morisi); "Software, Engineering Industries: Threatened by Technological Change?" (Goodman); "Job Creation…

  1. Computers: Instruments of Change.

    ERIC Educational Resources Information Center

    Barkume, Megan

    1993-01-01

    Discusses the impact of computers in the home, the school, and the workplace. Looks at changes in computer use by occupations and by industry. Provides information on new job titles in computer occupations. (JOW)

  2. Environmentalists and the Computer.

    ERIC Educational Resources Information Center

    Baron, Robert C.

    1982-01-01

    Review characteristics, applications, and limitations of computers, including word processing, data/record keeping, scientific and industrial, and educational applications. Discusses misuse of computers and role of computers in environmental management. (JN)

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

    ERIC Educational Resources Information Center

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

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

  4. MARK II end cap calorimeter electronics

    SciTech Connect

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

    1985-10-01

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

  5. EBR-II and TREAT Digitization Project

    SciTech Connect

    Griffith, George W.; Rabiti, Cristian

    2015-09-01

    Digitizing the technical drawings for EBR-II and TREAT provides multiple benefits. Moving the scanned or hard copy drawings to modern 3-D CAD (Computer Aided Drawing) format saves data that could be lost over time. The 3-D drawings produce models that can interface with other drawings to make complex assemblies. The 3-D CAD format can also include detailed material properties and parametric coding that can tie critical dimensions together allowing easier modification. Creating the new files from the old drawings has found multiple inconsistencies that are being flagged or corrected improving understanding of the reactor(s).

  6. Computing technology in the 1980's. [computers

    NASA Technical Reports Server (NTRS)

    Stone, H. S.

    1978-01-01

    Advances in computing technology have been led by consistently improving semiconductor technology. The semiconductor industry has turned out ever faster, smaller, and less expensive devices since transistorized computers were first introduced 20 years ago. For the next decade, there appear to be new advances possible, with the rate of introduction of improved devices at least equal to the historic trends. The implication of these projections is that computers will enter new markets and will truly be pervasive in business, home, and factory as their cost diminishes and their computational power expands to new levels. The computer industry as we know it today will be greatly altered in the next decade, primarily because the raw computer system will give way to computer-based turn-key information and control systems.

  7. Multiple endocrine neoplasia (MEN) II

    MedlinePlus

    Sipple syndrome; MEN II; Pheochromocytoma - MEN II; Thyroid cancer - pheochromocytoma; Parathyroid cancer - pheochromocytoma ... often not cancerous (benign). Medullary carcinoma of the thyroid is ... fatal cancer, but early diagnosis and surgery can often lead ...

  8. FIRE II - Cirrus Data Sets

    Atmospheric Science Data Center

    2013-07-26

    FIRE II - Cirrus Data Sets First ISCCP Regional Experiment (FIRE) II Cirrus was conducted in southeastern Kansas. It was designed to improve the ... stratocumulus systems, the radiative properties of these clouds and their interactions. Relevant Documents:  FIRE ...

  9. Computer Lab Configuration.

    ERIC Educational Resources Information Center

    Wodarz, Nan

    2003-01-01

    Describes the layout and elements of an effective school computer lab. Includes configuration, storage spaces, cabling and electrical requirements, lighting, furniture, and computer hardware and peripherals. (PKP)

  10. Computer hardware fault administration

    DOEpatents

    Archer, Charles J.; Megerian, Mark G.; Ratterman, Joseph D.; Smith, Brian E.

    2010-09-14

    Computer hardware fault administration carried out in a parallel computer, where the parallel computer includes a plurality of compute nodes. The compute nodes are coupled for data communications by at least two independent data communications networks, where each data communications network includes data communications links connected to the compute nodes. Typical embodiments carry out hardware fault administration by identifying a location of a defective link in the first data communications network of the parallel computer and routing communications data around the defective link through the second data communications network of the parallel computer.

  11. RADTRAN II user guide

    SciTech Connect

    Madsen, M M; Wilmot, E L; Taylor, J M

    1983-02-01

    RADTRAN II is a flexible analytical tool for calculating both the incident-free and accident impacts of transporting radioactive materials. The consequences from incident-free shipments are apportioned among eight population subgroups and can be calculated for several transport modes. The radiological accident risk (probability times consequence summed over all postulated accidents) is calculated in terms of early fatalities, early morbidities, latent cancer fatalities, genetic effects, and economic impacts. Groundshine, inhalation, direct exposure, resuspension, and cloudshine dose pathways are modeled to calculate the radiological health risks from accidents. Economic impacts are evaluated based on costs for emergency response, cleanup, evacuation, income loss, and land use. RADTRAN II can be applied to specific scenario evaluations (individual transport modes or specified combinations), to compare alternative modes or to evaluate generic radioactive material shipments. Unit-risk factors can easily be evaluated to aid in performing generic analyses when several options must be compared with the amount of travel as the only variable.

  12. Results from SAGE II

    SciTech Connect

    Nico, J.S.

    1994-10-01

    The Russian-American Gallium solar neutrino Experiment (SAGE) began the second phase of operation (SAGE II) in September of 1992. Monthly measurements of the integral flux of solar neutrinos have been made with 55 tonnes of gallium. The K-peak results of the first nine runs of SAGE II give a capture rate of 66{sub -13}{sup +18} (stat) {sub -7}{sup +5} (sys) SNU. Combined with the SAGE I result of 73{sub -16}{sup +18} (stat) {sub -7}{sup 5} (sys) SNU, the capture rate is 69{sub -11}{sup +11} (stat) {sub -7}{sup +5} (sys) SNU. This represents only 52%--56% of the capture rate predicted by different Standard Solar Models.

  13. Ribosomal Database Project II

    DOE Data Explorer

    The Ribosomal Database Project (RDP) provides ribosome related data and services to the scientific community, including online data analysis and aligned and annotated Bacterial small-subunit 16S rRNA sequences. As of March 2008, RDP Release 10 is available and currently (August 2009) contains 1,074,075 aligned 16S rRNA sequences. Data that can be downloaded include zipped GenBank and FASTA alignment files, a histogram (in Excel) of the number of RDP sequences spanning each base position, data in the Functional Gene Pipeline Repository, and various user submitted data. The RDP-II website also provides numerous analysis tools.[From the RDP-II home page at http://rdp.cme.msu.edu/index.jsp

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

    PubMed

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

    2015-07-28

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

  15. ThreadedComposite: A Mechanism for Building Concurrent and Parallel Ptolemy II Models

    DTIC Science & Technology

    2008-12-07

    ThreadedComposite: A Mechanism for Building Concurrent and Parallel Ptolemy II Models Edward A. Lee Electrical Engineering and Computer Sciences...Concurrent and Parallel Ptolemy II Models 5a. CONTRACT NUMBER 5b. GRANT NUMBER 5c. PROGRAM ELEMENT NUMBER 6. AUTHOR(S) 5d. PROJECT NUMBER 5e. TASK...Instruments, and Toyota. ThreadedComposite: A Mechanism for Building Concurrent and Parallel Ptolemy II Models ∗ Edward A. Lee UC Berkeley eal

  16. 20 CFR 228.2 - Tier I and tier II annuity components.

    Code of Federal Regulations, 2013 CFR

    2013-04-01

    ... 20 Employees' Benefits 1 2013-04-01 2012-04-01 true Tier I and tier II annuity components. 228.2... COMPUTATION OF SURVIVOR ANNUITIES General § 228.2 Tier I and tier II annuity components. (a) Tier I annuity component. The Tier I annuity component is generally the amount that would have been payable under...

  17. 20 CFR 228.2 - Tier I and tier II annuity components.

    Code of Federal Regulations, 2012 CFR

    2012-04-01

    ... 20 Employees' Benefits 1 2012-04-01 2012-04-01 false Tier I and tier II annuity components. 228.2... COMPUTATION OF SURVIVOR ANNUITIES General § 228.2 Tier I and tier II annuity components. (a) Tier I annuity component. The Tier I annuity component is generally the amount that would have been payable under...

  18. 20 CFR 228.2 - Tier I and tier II annuity components.

    Code of Federal Regulations, 2014 CFR

    2014-04-01

    ... 20 Employees' Benefits 1 2014-04-01 2012-04-01 true Tier I and tier II annuity components. 228.2... COMPUTATION OF SURVIVOR ANNUITIES General § 228.2 Tier I and tier II annuity components. (a) Tier I annuity component. The Tier I annuity component is generally the amount that would have been payable under...

  19. Lunar Orbiter II - Photographic Mission Summary

    NASA Technical Reports Server (NTRS)

    1967-01-01

    Lunar Orbiter II photography of landing sites, and spacecraft systems performance. The second of five Lunar Orbiter spacecraft was successfully launched from Launch Complex 13 at the Air Force Eastern Test Range by an Atlas-Agena launch vehicle at 23:21 GMT on November 6, 1966. Tracking data from the Cape Kennedy and Grand Bahama tracking stations were used to control and guide the launch vehicle during Atlas powered flight. The Agena spacecraft combination was maneuvered into a 100-nautical-mile-altitude Earth orbit by the preset on-board Agena computer. In addition, the Agena computer determined the maneuver 1 and engine-bum period required to inject the spacecraft on the cislunar trajectory 20 minutes after launch. Tracking data from the downrange stations and the Johannesburg, South Africa station were used to monitor the entire boost trajectory.

  20. Operation Everest II

    PubMed Central

    2010-01-01

    Abstract Wagner, Peter D. Operation Everest II. High Alt. Med. Biol. 11:111–119, 2010.—In October 1985, 25 years ago, 8 subjects and 27 investigators met at the United States Army Research Institute for Environmental Medicine (USARIEM) altitude chambers in Natick, Massachusetts, to study human responses to a simulated 40-day ascent of Mt. Everest, termed Operation Everest II (OE II). Led by Charlie Houston, John Sutton, and Allen Cymerman, these investigators conducted a large number of investigations across several organ systems as the subjects were gradually decompressed over 40 days to the Everest summit equivalent. There the subjects reached a \\documentclass{aastex}\\usepackage{amsbsy}\\usepackage{amsfonts}\\usepackage{amssymb}\\usepackage{bm}\\usepackage{mathrsfs}\\usepackage{pifont}\\usepackage{stmaryrd}\\usepackage{textcomp}\\usepackage{portland,xspace}\\usepackage{amsmath,amsxtra}\\pagestyle{empty}\\DeclareMathSizes{10}{9}{7}{6} \\begin{document} \\begin{align*} \\dot{\\rm V}{\\sc O}_2{\\rm max} \\end{align*} \\end{document} of 15.3 mL/kg/min (28% of initial sea-level values) at 100 W and arterial Po2 and Pco2 of ∼28 and ∼10 mm Hg, respectively. Cardiac function resisted hypoxia, but the lungs could not: ventilation–perfusion inequality and O2 diffusion limitation reduced arterial oxygenation considerably. Pulmonary vascular resistance was increased, was not reversible after short-term hyperoxia, but was reduced during exercise. Skeletal muscle atrophy occurred, but muscle structure and function were otherwise remarkably unaffected. Neurological deficits (cognition and memory) persisted after return to sea level, more so in those with high hypoxic ventilatory responsiveness, with motor function essentially spared. Nine percent body weight loss (despite an unrestricted diet) was mainly (67%) from muscle and exceeded the 2% predicted from energy intake–expenditure balance. Some immunological and lipid metabolic changes occurred, of uncertain

  1. Computing and combustion

    NASA Technical Reports Server (NTRS)

    Thompson, Daniel

    2004-01-01

    Coming into the Combustion Branch of the Turbomachinery and Propulsion Systems Division, there was not any set project planned out for me to work on. This was understandable, considering I am only at my sophmore year in college. Also, my mentor was a division chief and it was expected that I would be passed down the line. It took about a week for me to be placed with somebody who could use me. My first project was to write a macro for TecPlot. Commonly, a person would have a 3D contour volume modeling something such as a combustion engine. This 3D volume needed to have slices extracted from it and made into 2D scientific plots with all of the appropriate axis and titles. This was very tedious to do by hand. My macro needed to automate the process. There was some education I needed before I could start, however. First, TecPlot ran on Unix and Linux, like a growing majority of scientific applications. I knew a little about Linux, but I would need to know more to use the software at hand. I took two classes at the Learning Center on Unix and am now comfortable with Linux and Unix. I already had taken Computer Science I and II, and had undergone the transformation from Computer Programmer to Procedural Epistemologist. I knew how to design efficient algorithms, I just needed to learn the macro language. After a little less than a week, I had learned the basics of the language. Like most languages, the best way to learn more of it was by using it. It was decided that it was best that I do the macro in layers, starting simple and adding features as I went. The macro started out slicing with respect to only one axis, and did not make 2D plots out of the slices. Instead, it lined them up inside the solid. Next, I allowed for more than one axis and placed each slice in a separate frame. After this, I added code that transformed each individual slice-frame into a scientific plot. I also made frames for composite volumes, which showed all of the slices in the same XYZ space. I

  2. Computational Solutions to the Protein Folding Problem,

    DTIC Science & Technology

    1994-05-19

    A TRIDENT SCHOLAR oN PROJECT REPORT 0 NO. 223 "Computational Solutions to the Protein Folding Problem" L T -’ ’r i SEP 2 7 1994 ýV UNITED STATES...potential energy function (Chapter II), 25 1 2 2 U = X• k( l 1 -lo) 2+ X.ko (8,-8o) 2+X.-[1l + cos (Pip + )] Equation 4.1 xei (C ¶±~12.4 a where ri, is...iterative process, a set of k >_ 2"t+ l distinct local minima are computed. This can be done with rela- tive ease by using an efficient unconstrained

  3. Undergraduate computational physics projects on quantum computing

    NASA Astrophysics Data System (ADS)

    Candela, D.

    2015-08-01

    Computational projects on quantum computing suitable for students in a junior-level quantum mechanics course are described. In these projects students write their own programs to simulate quantum computers. Knowledge is assumed of introductory quantum mechanics through the properties of spin 1/2. Initial, more easily programmed projects treat the basics of quantum computation, quantum gates, and Grover's quantum search algorithm. These are followed by more advanced projects to increase the number of qubits and implement Shor's quantum factoring algorithm. The projects can be run on a typical laptop or desktop computer, using most programming languages. Supplementing resources available elsewhere, the projects are presented here in a self-contained format especially suitable for a short computational module for physics students.

  4. Computer Aided Battery Engineering Consortium

    SciTech Connect

    Pesaran, Ahmad

    2016-06-07

    A multi-national lab collaborative team was assembled that includes experts from academia and industry to enhance recently developed Computer-Aided Battery Engineering for Electric Drive Vehicles (CAEBAT)-II battery crush modeling tools and to develop microstructure models for electrode design - both computationally efficient. Task 1. The new Multi-Scale Multi-Domain model framework (GH-MSMD) provides 100x to 1,000x computation speed-up in battery electrochemical/thermal simulation while retaining modularity of particles and electrode-, cell-, and pack-level domains. The increased speed enables direct use of the full model in parameter identification. Task 2. Mechanical-electrochemical-thermal (MECT) models for mechanical abuse simulation were simultaneously coupled, enabling simultaneous modeling of electrochemical reactions during the short circuit, when necessary. The interactions between mechanical failure and battery cell performance were studied, and the flexibility of the model for various batteries structures and loading conditions was improved. Model validation is ongoing to compare with test data from Sandia National Laboratories. The ABDT tool was established in ANSYS. Task 3. Microstructural modeling was conducted to enhance next-generation electrode designs. This 3- year project will validate models for a variety of electrodes, complementing Advanced Battery Research programs. Prototype tools have been developed for electrochemical simulation and geometric reconstruction.

  5. 77 FR 20367 - Proposed Information Collection; Comment Request; Computer and Internet Use Supplement to the...

    Federal Register 2010, 2011, 2012, 2013, 2014

    2012-04-04

    ...; Computer and Internet Use Supplement to the Census Bureau's Current Population Survey AGENCY: National... this reinstatement will be a revised set of computer and Internet usage survey questions. II. Method of Collection Personal visits and telephone interviews, using computer-assisted telephone interviewing...

  6. 77 FR 44064 - Federal Acquisition Regulation: Clarification of Standards for Computer Generation of Forms

    Federal Register 2010, 2011, 2012, 2013, 2014

    2012-07-26

    ... Federal Acquisition Regulation: Clarification of Standards for Computer Generation of Forms AGENCIES... valid standard to use for computer-generated forms. FAR 53.105 is being amended; it will continue allowing agencies and the public to generate standard and optional forms on their computers. II....

  7. Helping Teachers Become Computer Literate: A BASIC Approach. [Third Edition] Inservice Series No. 7.

    ERIC Educational Resources Information Center

    Wilson, Mary Alice

    Designed as a teaching script to introduce adults to computer operation and programming, this manual can also be used for self-instruction on Apple II or Apple IIe computers. BASIC programming language is used in the following lessons: (1) "Running the Machine, Print Command"; (2) "Giving the Computer Information"; (3)…

  8. French Computer Terminology.

    ERIC Educational Resources Information Center

    Gray, Eugene F.

    1985-01-01

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

  9. Computer Viruses. Technology Update.

    ERIC Educational Resources Information Center

    Ponder, Tim, Comp.; Ropog, Marty, Comp.; Keating, Joseph, Comp.

    This document provides general information on computer viruses, how to help protect a computer network from them, measures to take if a computer becomes infected. Highlights include the origins of computer viruses; virus contraction; a description of some common virus types (File Virus, Boot Sector/Partition Table Viruses, Trojan Horses, and…

  10. The Glass Computer

    ERIC Educational Resources Information Center

    Paesler, M. A.

    2009-01-01

    Digital computers use different kinds of memory, each of which is either volatile or nonvolatile. On most computers only the hard drive memory is nonvolatile, i.e., it retains all information stored on it when the power is off. When a computer is turned on, an operating system stored on the hard drive is loaded into the computer's memory cache and…

  11. Teach Teachers Computers.

    ERIC Educational Resources Information Center

    Levin, Dan

    1983-01-01

    Suggests eight steps for training teachers to use computers, including establishing a computer committee, structuring and budgeting for inservice courses, cooperating with other schools, and sending some teachers to the computer company's maintenance and repair school. Lists 25 computer skills teachers need and describes California and Minnesota…

  12. My Computer Romance

    ERIC Educational Resources Information Center

    Campbell, Gardner

    2007-01-01

    In this article, the author relates the big role of computers in his life as a writer. The author narrates that he has been using a computer for nearly twenty years now. He relates that computers has set his writing free. When he started writing, he was just using an electric typewriter. He also relates that his romance with computers is also a…

  13. Computer Innovations in Education.

    ERIC Educational Resources Information Center

    Molnar, Andrew R.

    Computers in education are put in context by a brief review of current social and technological trends, a short history of the development of computers and the vast expansion of their use, and a brief description of computers and their use. Further chapters describe instructional applications, administrative uses, uses of computers for libraries…

  14. Computer Literacy for Teachers.

    ERIC Educational Resources Information Center

    Sarapin, Marvin I.; Post, Paul E.

    Basic concepts of computer literacy are discussed as they relate to industrial arts/technology education. Computer hardware development is briefly examined, and major software categories are defined, including database management, computer graphics, spreadsheet programs, telecommunications and networking, word processing, and computer assisted and…

  15. The Multi-Attribute Task Battery II (MATB-II) Software for Human Performance and Workload Research: A User's Guide

    NASA Technical Reports Server (NTRS)

    Santiago-Espada, Yamira; Myer, Robert R.; Latorella, Kara A.; Comstock, James R., Jr.

    2011-01-01

    The Multi-Attribute Task Battery (MAT Battery). is a computer-based task designed to evaluate operator performance and workload, has been redeveloped to operate in Windows XP Service Pack 3, Windows Vista and Windows 7 operating systems.MATB-II includes essentially the same tasks as the original MAT Battery, plus new configuration options including a graphical user interface for controlling modes of operation. MATB-II can be executed either in training or testing mode, as defined by the MATB-II configuration file. The configuration file also allows set up of the default timeouts for the tasks, the flow rates of the pumps and tank levels of the Resource Management (RESMAN) task. MATB-II comes with a default event file that an experimenter can modify and adapt

  16. Experience with MODSIM II

    SciTech Connect

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

    1992-02-01

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

  17. AWIPS II Extended - Data Delivery

    NASA Astrophysics Data System (ADS)

    Henry, R.; Schotz, S.; Calkins, J.; Gockel, B.; Ortiz, C.; Peter, R.

    2012-12-01

    AWIPS II Technology Infusion is a multiphase program. The first phase is the migration of the Weather Forecast Offices (WFOs) and River Forecast Centers (RFCs) AWIPS I capabilities into a Service Oriented Architecture (SOA), referred to as AWIPS II. AWIPS II is currently being deployed to Operational Test and Evaluation (OTE) and other select deployment sites. The subsequent phases of AWIPS Technology Infusion, known as AWIPS II Extended, include several projects that will improve technological capabilities of AWIPS II in order to enhance the NWS enterprise and improve services to partners. This paper summarizes AWIPS II Extended - Data Delivery project and reports on its status. Data Delivery enables AWIPS II users to discover, subscribe and access web-enabled data provider systems including the capability to subset datasets by space, time and parameter.

  18. Parallel computing works

    SciTech Connect

    Not Available

    1991-10-23

    An account of the Caltech Concurrent Computation Program (C{sup 3}P), a five year project that focused on answering the question: Can parallel computers be used to do large-scale scientific computations '' As the title indicates, the question is answered in the affirmative, by implementing numerous scientific applications on real parallel computers and doing computations that produced new scientific results. In the process of doing so, C{sup 3}P helped design and build several new computers, designed and implemented basic system software, developed algorithms for frequently used mathematical computations on massively parallel machines, devised performance models and measured the performance of many computers, and created a high performance computing facility based exclusively on parallel computers. While the initial focus of C{sup 3}P was the hypercube architecture developed by C. Seitz, many of the methods developed and lessons learned have been applied successfully on other massively parallel architectures.

  19. Synthesis, characterization and quantum chemical ab initio calculations of new dimeric aminocyclodiphosph(V)azane and its Co(II), Ni(II) and Cu(II) complexes.

    PubMed

    Alaghaz, Abdel-Nasser M A; Al-Sehemi, Abdullah G; El-Gogary, Tarek M

    2012-09-01

    The complexes of type [M(2)LCl(2)] in which M=Co(II), Ni(II) and Cu(II) ions and L are 1,3-o-pyridyl-2,4-dioxo-2',4'-bis(3-benzo[d]thiazol-2-yl-2-iminothiophene) cyclodiphosph(V)azane, were prepared and their structures were characterized by different physical techniques (IR, UV-Vis, (1)H NMR, (31)P NMR, mass, TGA, DTA, XRD, SEM, magnetic moment and electrical conductance measurements). Ab initio calculations at the level of DFT B3LYP/6-31G(d) were utilized to find the optimum geometry of the ligand. Spectral characterization of the ligand was simulated using DT-DFT method. Infrared spectra of the complexes indicate deprotonation and coordination of the imine NH. It also confirms that nitrogen atoms of the pyridine group and thiazole group contribute to the complexation. NBO natural charges were computed and discussed in the light of coordination centers. Electronic spectra and magnetic susceptibility measurements as well as quantum chemical calculations reveal square planar geometry for Cu(II) and Ni(II) complexes and tetrahedral geometry for Co(II) complex. The elemental analyses and mass spectral data have justified the M(2)LCl(2) composition of complexes.

  20. Ion Trap Quantum Computing

    DTIC Science & Technology

    2011-12-01

    an inspiring speech at the MIT Physics of Computation 1st Conference in 1981, Feynman proposed the development of a computer that would obey the...on ion trap based 36 quantum computing for physics and computer science students would include lecture notes, slides, lesson plans, a syllabus...reading lists, videos, demonstrations, and laboratories. 37 LIST OF REFERENCES [1] R. P. Feynman , “Simulating physics with computers,” Int. J

  1. Distributed computing in bioinformatics.

    PubMed

    Jain, Eric

    2002-01-01

    This paper provides an overview of methods and current applications of distributed computing in bioinformatics. Distributed computing is a strategy of dividing a large workload among multiple computers to reduce processing time, or to make use of resources such as programs and databases that are not available on all computers. Participating computers may be connected either through a local high-speed network or through the Internet.

  2. Delta II Mars Pathfinder

    NASA Technical Reports Server (NTRS)

    1998-01-01

    Final preparations for lift off of the DELTA II Mars Pathfinder Rocket are shown. Activities include loading the liquid oxygen, completing the construction of the Rover, and placing the Rover into the Lander. After the countdown, important visual events include the launch of the Delta Rocket, burnout and separation of the three Solid Rocket Boosters, and the main engine cutoff. The cutoff of the main engine marks the beginning of the second stage engine. After the completion of the second stage, the third stage engine ignites and then cuts off. Once the third stage engine cuts off spacecraft separation occurs.

  3. Run II luminosity progress

    SciTech Connect

    Gollwitzer, K.; /Fermilab

    2007-06-01

    The Fermilab Tevatron Collider Run II program continues at the energy and luminosity frontier of high energy particle physics. To the collider experiments CDF and D0, over 3 fb{sup -1} of integrated luminosity has been delivered to each. Upgrades and improvements in the Antiproton Source of the production and collection of antiprotons have led to increased number of particles stored in the Recycler. Electron cooling and associated improvements have help make a brighter antiproton beam at collisions. Tevatron improvements to handle the increased number of particles and the beam lifetimes have resulted in an increase in luminosity.

  4. Accessing the public MIMIC-II intensive care relational database for clinical research

    PubMed Central

    2013-01-01

    Background The Multiparameter Intelligent Monitoring in Intensive Care II (MIMIC-II) database is a free, public resource for intensive care research. The database was officially released in 2006, and has attracted a growing number of researchers in academia and industry. We present the two major software tools that facilitate accessing the relational database: the web-based QueryBuilder and a downloadable virtual machine (VM) image. Results QueryBuilder and the MIMIC-II VM have been developed successfully and are freely available to MIMIC-II users. Simple example SQL queries and the resulting data are presented. Clinical studies pertaining to acute kidney injury and prediction of fluid requirements in the intensive care unit are shown as typical examples of research performed with MIMIC-II. In addition, MIMIC-II has also provided data for annual PhysioNet/Computing in Cardiology Challenges, including the 2012 Challenge “Predicting mortality of ICU Patients”. Conclusions QueryBuilder is a web-based tool that provides easy access to MIMIC-II. For more computationally intensive queries, one can locally install a complete copy of MIMIC-II in a VM. Both publicly available tools provide the MIMIC-II research community with convenient querying interfaces and complement the value of the MIMIC-II relational database. PMID:23302652

  5. Densities, temperatures, pressures, and abundances derived from O II recombination lines in H II regions and their implications

    SciTech Connect

    Peimbert, Antonio; Peimbert, Manuel E-mail: peimbert@astro.unam.mx

    2013-12-01

    Based on high-quality observations of multiplet V1 of O II and the NLTE atomic computations of O II, we study the density and temperature of a sample of H II regions. We find that the signature for oxygen-rich clumps of high density and low temperature is absent in all objects of our sample: one extragalactic and eight Galactic H II regions. The temperatures derived from (1) recombination lines (RLs) of O II, and (2) RLs of H I together with Balmer continua are lower than those derived from forbidden lines, while the densities derived from RLs of O II are similar or smaller than densities derived from forbidden lines. Electron pressures derived from collisionally excited lines are about two times larger than those derived from RLs. These results imply that the proper abundances are those derived from RLs and suggest that other processes in addition to direct photoionization, such as dissipation of turbulent energy in shocks, magnetic reconnection, and shadowed regions, might be responsible for the large abundance discrepancy factor and t {sup 2} values observed in H II regions.

  6. SAGE II aerosol data validation - Comparative studies of SAGE II and SAM II data sets

    NASA Technical Reports Server (NTRS)

    Yue, G. K.; Mccormick, M. P.; Chu, W. P.; Wang, P. H.; Osborn, M. T.

    1989-01-01

    Data from the Stratospheric Aerosol and Gas Experiment (SAGE II) satellite are compared with data from the Stratospheric Aerosol Measurement (SAM II) satellite. Both experiments produce aerosol extinction profiles by measuring the attenuation of solar radiation during each sunrise and sunset observed by the satelltie. The SAGE II obtains profiles at 1.02 microns and three smaller wavelengths, whereas the SAM II measures at only one radiometric channel at 1.0 microns. It is found that the differences between the two sets of data are generally within the error bars associated with each measurement. In addition, the sunrise and sunset data from SAGE II are analyzed.

  7. Unwrapping ADMM: Efficient Distributed Computing via Transpose Reduction

    DTIC Science & Technology

    2016-05-11

    Figures 2a and 2b. 8.2 Empirical Case Study: Classifying Guide Stars We perform experiments using the Second Genera- tion Guide Star Catalog (GSC-II...the bottom horizontal axis denotes the number of computing cores used. database containing spectral and geometric features for 950 million stars and...other objects. The GSC-II also classifies each astronomical body as “ star ” or “not a star .” We train a sparse logistic classifier to discern this

  8. 98. View of IBM digital computer model 7090 magnet core ...

    Library of Congress Historic Buildings Survey, Historic Engineering Record, Historic Landscapes Survey

    98. View of IBM digital computer model 7090 magnet core installation. ITT Artic Services, Inc., Official photograph BMEWS Site II, Clear, AK, by unknown photographer, 17 September 1965. BMEWS, clear as negative no. A-6606. - Clear Air Force Station, Ballistic Missile Early Warning System Site II, One mile west of mile marker 293.5 on Parks Highway, 5 miles southwest of Anderson, Anderson, Denali Borough, AK

  9. 97. View of International Business Machine (IBM) digital computer model ...

    Library of Congress Historic Buildings Survey, Historic Engineering Record, Historic Landscapes Survey

    97. View of International Business Machine (IBM) digital computer model 7090 magnetic core installation, international telephone and telegraph (ITT) Artic Services Inc., Official photograph BMEWS site II, Clear, AK, by unknown photographer, 17 September 1965, BMEWS, clear as negative no. A-6604. - Clear Air Force Station, Ballistic Missile Early Warning System Site II, One mile west of mile marker 293.5 on Parks Highway, 5 miles southwest of Anderson, Anderson, Denali Borough, AK

  10. Future Computer Requirements for Computational Aerodynamics

    NASA Technical Reports Server (NTRS)

    1978-01-01

    Recent advances in computational aerodynamics are discussed as well as motivations for and potential benefits of a National Aerodynamic Simulation Facility having the capability to solve fluid dynamic equations at speeds two to three orders of magnitude faster than presently possible with general computers. Two contracted efforts to define processor architectures for such a facility are summarized.

  11. Computers and Computation. Readings from Scientific American.

    ERIC Educational Resources Information Center

    Fenichel, Robert R.; Weizenbaum, Joseph

    A collection of articles from "Scientific American" magazine has been put together at this time because the current period in computer science is one of consolidation rather than innovation. A few years ago, computer science was moving so swiftly that even the professional journals were more archival than informative; but today it is…

  12. Using Algebraic Computing To Teach General Relativity And Cosmology

    NASA Astrophysics Data System (ADS)

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

    2012-12-01

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

  13. The Belle II Detector

    NASA Astrophysics Data System (ADS)

    Piilonen, Leo; Belle Collaboration, II

    2017-01-01

    The Belle II detector is now under construction at the KEK laboratory in Japan. This project represents a substantial upgrade of the Belle detector (and the KEKB accelerator). The Belle II experiment will record 50 ab-1 of data, a factor of 50 more than that recorded by Belle. This large data set, combined with the low backgrounds and high trigger efficiencies characteristic of an e+e- experiment, should provide unprecedented sensitivity to new physics signatures in B and D meson decays, and in τ lepton decays. The detector comprises many forefront subsystems. The vertex detector consists of two inner layers of silicon DEPFET pixels and four outer layers of double-sided silicon strips. These layers surround a beryllium beam pipe having a radius of only 10 mm. Outside of the vertex detector is a large-radius, small-cell drift chamber, an ``imaging time-of-propagation'' detector based on Cerenkov radiation for particle identification, and scintillating fibers and resistive plate chambers used to identify muons. The detector will begin commissioning in 2017.

  14. Understanding student computational thinking with computational modeling

    NASA Astrophysics Data System (ADS)

    Aiken, John M.; Caballero, Marcos D.; Douglas, Scott S.; Burk, John B.; Scanlon, Erin M.; Thoms, Brian D.; Schatz, Michael F.

    2013-01-01

    Recently, the National Research Council's framework for next generation science standards highlighted "computational thinking" as one of its "fundamental practices". 9th Grade students taking a physics course that employed the Arizona State University's Modeling Instruction curriculum were taught to construct computational models of physical systems. Student computational thinking was assessed using a proctored programming assignment, written essay, and a series of think-aloud interviews, where the students produced and discussed a computational model of a baseball in motion via a high-level programming environment (VPython). Roughly a third of the students in the study were successful in completing the programming assignment. Student success on this assessment was tied to how students synthesized their knowledge of physics and computation. On the essay and interview assessments, students displayed unique views of the relationship between force and motion; those who spoke of this relationship in causal (rather than observational) terms tended to have more success in the programming exercise.

  15. Heterogeneous Distributed Computing for Computational Aerosciences

    NASA Technical Reports Server (NTRS)

    Sunderam, Vaidy S.

    1998-01-01

    The research supported under this award focuses on heterogeneous distributed computing for high-performance applications, with particular emphasis on computational aerosciences. The overall goal of this project was to and investigate issues in, and develop solutions to, efficient execution of computational aeroscience codes in heterogeneous concurrent computing environments. In particular, we worked in the context of the PVM[1] system and, subsequent to detailed conversion efforts and performance benchmarking, devising novel techniques to increase the efficacy of heterogeneous networked environments for computational aerosciences. Our work has been based upon the NAS Parallel Benchmark suite, but has also recently expanded in scope to include the NAS I/O benchmarks as specified in the NHT-1 document. In this report we summarize our research accomplishments under the auspices of the grant.

  16. Heterotic computing: exploiting hybrid computational devices.

    PubMed

    Kendon, Viv; Sebald, Angelika; Stepney, Susan

    2015-07-28

    Current computational theory deals almost exclusively with single models: classical, neural, analogue, quantum, etc. In practice, researchers use ad hoc combinations, realizing only recently that they can be fundamentally more powerful than the individual parts. A Theo Murphy meeting brought together theorists and practitioners of various types of computing, to engage in combining the individual strengths to produce powerful new heterotic devices. 'Heterotic computing' is defined as a combination of two or more computational systems such that they provide an advantage over either substrate used separately. This post-meeting collection of articles provides a wide-ranging survey of the state of the art in diverse computational paradigms, together with reflections on their future combination into powerful and practical applications.

  17. Cloud Computing for radiologists.

    PubMed

    Kharat, Amit T; Safvi, Amjad; Thind, Ss; Singh, Amarjit

    2012-07-01

    Cloud computing is a concept wherein a computer grid is created using the Internet with the sole purpose of utilizing shared resources such as computer software, hardware, on a pay-per-use model. Using Cloud computing, radiology users can efficiently manage multimodality imaging units by using the latest software and hardware without paying huge upfront costs. Cloud computing systems usually work on public, private, hybrid, or community models. Using the various components of a Cloud, such as applications, client, infrastructure, storage, services, and processing power, Cloud computing can help imaging units rapidly scale and descale operations and avoid huge spending on maintenance of costly applications and storage. Cloud computing allows flexibility in imaging. It sets free radiology from the confines of a hospital and creates a virtual mobile office. The downsides to Cloud computing involve security and privacy issues which need to be addressed to ensure the success of Cloud computing in the future.

  18. Information Technology: Making It All Fit. Track II: Managing Technologies Integration.

    ERIC Educational Resources Information Center

    CAUSE, Boulder, CO.

    Nine papers from the 1988 CAUSE conference's Track II, Managing Technologies Integration, are presented. They include: "Computing in the '90s--Will We Be Ready for the Applications Needed?" (Stephen Patrick); "Glasnost, The Era of 'Openness'" (Bernard W. Gleason); "Academic and Administrative Computing: Are They Really…

  19. Computational Approaches to Vestibular Research

    NASA Technical Reports Server (NTRS)

    Ross, Muriel D.; Wade, Charles E. (Technical Monitor)

    1994-01-01

    The Biocomputation Center at NASA Ames Research Center is dedicated to a union between computational, experimental and theoretical approaches to the study of neuroscience and of life sciences in general. The current emphasis is on computer reconstruction and visualization of vestibular macular architecture in three-dimensions (3-D), and on mathematical modeling and computer simulation of neural activity in the functioning system. Our methods are being used to interpret the influence of spaceflight on mammalian vestibular maculas in a model system, that of the adult Sprague-Dawley rat. More than twenty 3-D reconstructions of type I and type II hair cells and their afferents have been completed by digitization of contours traced from serial sections photographed in a transmission electron microscope. This labor-intensive method has now been replace d by a semiautomated method developed in the Biocomputation Center in which conventional photography is eliminated. All viewing, storage and manipulation of original data is done using Silicon Graphics workstations. Recent improvements to the software include a new mesh generation method for connecting contours. This method will permit the investigator to describe any surface, regardless of complexity, including highly branched structures such as are routinely found in neurons. This same mesh can be used for 3-D, finite volume simulation of synapse activation and voltage spread on neuronal surfaces visualized via the reconstruction process. These simulations help the investigator interpret the relationship between neuroarchitecture and physiology, and are of assistance in determining which experiments will best test theoretical interpretations. Data are also used to develop abstract, 3-D models that dynamically display neuronal activity ongoing in the system. Finally, the same data can be used to visualize the neural tissue in a virtual environment. Our exhibit will depict capabilities of our computational approaches and

  20. Computing Trust from Revision History

    DTIC Science & Technology

    2006-01-01

    distributions: f(tVi+1 jtVi = t; tAi+1 = ai+1; ii = jIij; di = jDij) = beta(pjfii+1; fli + 1 ) (3) Given Equation 1, we only need to compute „i+1 to fully...determine beta(pjfii+1; fli + 1 ). In our approach, the trustworthy portion of Vi+1 is the trustworthy portion of Vi plus the trustworthy insertion of Ai+1 minus...1 ¡ ai+1)jDij > tjVij and ai+1jDij > (1 ¡ t)jVij. This case is impossible because jDij • jVij. In summary, „i+1, the mean of beta(pjfii+1; fli + 1 ), is