Science.gov

Sample records for computer oriented energy

  1. SOLINS- SOLAR INSOLATION MODEL FOR COMPUTING AVAILABLE SOLAR ENERGY TO A SURFACE OF ARBITRARY ORIENTATION

    NASA Technical Reports Server (NTRS)

    Smith, J. H.

    1994-01-01

    This computer program, SOLINS, was developed to aid engineers and solar system designers in the accurate modeling of the average hourly solar insolation on a surface of arbitrary orientation. The program can be used to study insolation problems specific to residential and commercial applications where the amount of space available for solar collectors is limited by shadowing problems, energy output requirements, and costs. For tandem rack arrays, SOLINS will accommodate the use of augmentation reflectors built into the support structure to increase insolation values at the collector surface. As the use of flat plate solar collectors becomes more prevalent in the building industry, the engineer and designer must have the capability to conduct extensive sensitivity analyses on the orientation and location of solar collectors. SOLINS should prove to be a valuable aid in this area of engineering. SOLINS uses a modified version of the National Bureau of Standards model to calculate the direct, diffuse, and reflected components of total insolation on a tilted surface with a given azimuthal orientation. The model is based on the work of Liu and Jordan with corrections by Kusuda and Ishii to account for early morning and late afternoon errors. The model uses a parametric description of the average day solar climate to generate monthly average day profiles by hour of the insolation level on the collector surface. The model includes accommodation of user specified ground and landscape reflectivities at the collector site. For roof or ground mounted, tilted arrays, SOLINS will calculate insolation including the effects of shadowing and augmentation reflectors. The user provides SOLINS with data describing the array design, array orientation, the month, the solar climate parameter, the ground reflectance, and printout control specifications. For the specified array and environmental conditions, SOLINS outputs the hourly insolation the array will receive during an average day

  2. SOLINS- SOLAR INSOLATION MODEL FOR COMPUTING AVAILABLE SOLAR ENERGY TO A SURFACE OF ARBITRARY ORIENTATION

    NASA Technical Reports Server (NTRS)

    Smith, J. H.

    1994-01-01

    This computer program, SOLINS, was developed to aid engineers and solar system designers in the accurate modeling of the average hourly solar insolation on a surface of arbitrary orientation. The program can be used to study insolation problems specific to residential and commercial applications where the amount of space available for solar collectors is limited by shadowing problems, energy output requirements, and costs. For tandem rack arrays, SOLINS will accommodate the use of augmentation reflectors built into the support structure to increase insolation values at the collector surface. As the use of flat plate solar collectors becomes more prevalent in the building industry, the engineer and designer must have the capability to conduct extensive sensitivity analyses on the orientation and location of solar collectors. SOLINS should prove to be a valuable aid in this area of engineering. SOLINS uses a modified version of the National Bureau of Standards model to calculate the direct, diffuse, and reflected components of total insolation on a tilted surface with a given azimuthal orientation. The model is based on the work of Liu and Jordan with corrections by Kusuda and Ishii to account for early morning and late afternoon errors. The model uses a parametric description of the average day solar climate to generate monthly average day profiles by hour of the insolation level on the collector surface. The model includes accommodation of user specified ground and landscape reflectivities at the collector site. For roof or ground mounted, tilted arrays, SOLINS will calculate insolation including the effects of shadowing and augmentation reflectors. The user provides SOLINS with data describing the array design, array orientation, the month, the solar climate parameter, the ground reflectance, and printout control specifications. For the specified array and environmental conditions, SOLINS outputs the hourly insolation the array will receive during an average day

  3. A Computer Oriented Problem Solving Unit, Consume. Student Guide. Computer Technology Program Environmental Education Units.

    ERIC Educational Resources Information Center

    Northwest Regional Educational Lab., Portland, OR.

    This is the student guide in a set of five computer-oriented environmental/energy education units. Contents are organized into the following parts or lessons: (1) introduction to power and energy; (2) energy consumption and supply; (3) energy conservation and distribution; (4) energy flow and the question of transportation; and (5) computer models…

  4. "Smart Computing"--Orienting Your Students.

    ERIC Educational Resources Information Center

    Millis, Paul J.

    This paper discusses how to present new college students with their initial exposure to policy, security, and ethical computing issues. The Office of Policy Development and Education participates in summer orientation to introduce students to proper use of information technology resources at the University of Michigan. This presentation is known…

  5. Object-oriented Tools for Distributed Computing

    NASA Technical Reports Server (NTRS)

    Adler, Richard M.

    1993-01-01

    Distributed computing systems are proliferating, owing to the availability of powerful, affordable microcomputers and inexpensive communication networks. A critical problem in developing such systems is getting application programs to interact with one another across a computer network. Remote interprogram connectivity is particularly challenging across heterogeneous environments, where applications run on different kinds of computers and operating systems. NetWorks! (trademark) is an innovative software product that provides an object-oriented messaging solution to these problems. This paper describes the design and functionality of NetWorks! and illustrates how it is being used to build complex distributed applications for NASA and in the commercial sector.

  6. Cloudbus Toolkit for Market-Oriented Cloud Computing

    NASA Astrophysics Data System (ADS)

    Buyya, Rajkumar; Pandey, Suraj; Vecchiola, Christian

    This keynote paper: (1) presents the 21st century vision of computing and identifies various IT paradigms promising to deliver computing as a utility; (2) defines the architecture for creating market-oriented Clouds and computing atmosphere by leveraging technologies such as virtual machines; (3) provides thoughts on market-based resource management strategies that encompass both customer-driven service management and computational risk management to sustain SLA-oriented resource allocation; (4) presents the work carried out as part of our new Cloud Computing initiative, called Cloudbus: (i) Aneka, a Platform as a Service software system containing SDK (Software Development Kit) for construction of Cloud applications and deployment on private or public Clouds, in addition to supporting market-oriented resource management; (ii) internetworking of Clouds for dynamic creation of federated computing environments for scaling of elastic applications; (iii) creation of 3rd party Cloud brokering services for building content delivery networks and e-Science applications and their deployment on capabilities of IaaS providers such as Amazon along with Grid mashups; (iv) CloudSim supporting modelling and simulation of Clouds for performance studies; (v) Energy Efficient Resource Allocation Mechanisms and Techniques for creation and management of Green Clouds; and (vi) pathways for future research.

  7. Development of site-oriented Analytics for Grid computing centres

    NASA Astrophysics Data System (ADS)

    Washbrook, A.; Crooks, D.; Roy, G.; Skipsey, S.; Qin, G.; Stewart, G. P.; Britton, D.

    2015-12-01

    The field of analytics, the process of analysing data to visualise meaningful patterns and trends, has become increasingly important in scientific computing as the volume and variety of data available to process has significantly increased. There is now ongoing work in the High Energy Physics (HEP) community in this area, for example in the augmentation of systems management at WLCG computing sites. We report on work evaluating the feasibility of distributed site-oriented analytics using the Elasticsearch, Logstash and Kibana software stack and demonstrate functionality by the application of two workflows that give greater insight into site operations.

  8. Computational Modeling of Magnetically Actuated Propellant Orientation

    NASA Technical Reports Server (NTRS)

    Hochstein, John I.

    1996-01-01

    sufficient performance to support cryogenic propellant management tasks. In late 1992, NASA MSFC began a new investigation in this technology commencing with the design of the Magnetically-Actuated Propellant Orientation (MAPO) experiment. A mixture of ferrofluid and water is used to simulate the paramagnetic properties of LOX and the experiment is being flown on the KC-135 aircraft to provide a reduced gravity environment. The influence of a 0.4 Tesla ring magnet on flow into and out of a subscale Plexiglas tank is being recorded on video tape. The most efficient approach to evaluating the feasibility of MAPO is to compliment the experimental program with development of a computational tool to model the process of interest. The goal of the present research is to develop such a tool. Once confidence in its fidelity is established by comparison to data from the MAPO experiment, it can be used to assist in the design of future experiments and to study the parameter space of the process. Ultimately, it is hoped that the computational model can serve as a design tool for full-scale spacecraft applications.

  9. Manage Energy with Computers.

    ERIC Educational Resources Information Center

    American School and University, 1982

    1982-01-01

    Computerized energy management at Drew University (New Jersey) is accomplished by direct digital control in which microprocessor controllers control, monitor, and carry out energy management functions at the equipment level. (Author/MLF)

  10. Computer Oriented Exercises on Attitudes and U.S. Gasoline Consumption, Attitude. Student Guide. Computer Technology Program Environmental Education Units.

    ERIC Educational Resources Information Center

    Northwest Regional Educational Lab., Portland, OR.

    This is the student guide in a set of five computer-oriented environmental/energy education units. Contents of this guide present: (1) the three gasoline consumption-reducing options for which attitudes are to be explored; (2) exercises; and (3) appendices including an energy attitudes survey. (MR)

  11. Computational science for energy research

    NASA Astrophysics Data System (ADS)

    Abgrall, Rémi; Koren, Barry

    2017-09-01

    Computational science complements theory and experiments. It can deliver knowledge and understanding in application areas where the latter two can not. Computational science is particularly important for the simulation of various energy-related processes, ranging from classical energy processes as combustion and subsurface oil-reservoir flows to more modern processes as wind-farm aerodynamics, photovoltaics and - very challenging from a computational perspective - tokamak-plasma physics.

  12. Magnetic fusion energy and computers

    SciTech Connect

    Killeen, J.

    1982-01-01

    The application of computers to magnetic fusion energy research is essential. In the last several years the use of computers in the numerical modeling of fusion systems has increased substantially. There are several categories of computer models used to study the physics of magnetically confined plasmas. A comparable number of types of models for engineering studies are also in use. To meet the needs of the fusion program, the National Magnetic Fusion Energy Computer Center has been established at the Lawrence Livermore National Laboratory. A large central computing facility is linked to smaller computer centers at each of the major MFE laboratories by a communication network. In addition to providing cost effective computing services, the NMFECC environment stimulates collaboration and the sharing of computer codes among the various fusion research groups.

  13. Calculus: A Computer Oriented Presentation, Part 1 [and] Part 2.

    ERIC Educational Resources Information Center

    Stenberg, Warren; Walker, Robert J.

    Parts one and two of a one-year computer-oriented calculus course (without analytic geometry) are presented. The ideas of calculus are introduced and motivated through computer (i.e., algorithmic) concepts. An introduction to computing via algorithms and a simple flow chart language allows the book to be self-contained, except that material on…

  14. COMPUTER ORIENTED MATHEMATICS, AN INTRODUCTION FOR TEACHERS.

    ERIC Educational Resources Information Center

    National Council of Teachers of Mathematics, Inc., Reston, VA.

    THIS MANUAL IS INTENDED TO BE OF USE TO TEACHERS, AND TO STUDENTS IN GRADES SEVEN THROUGH TWELVE, AS ENRICHMENT OR BACKGROUND MATERIAL FOR MATHEMATICS COURSES. IT ATTEMPTS TO ESTABLISH AN UNDERSTANDING OF THE PROCESS OF LOGICAL STEP-BY-STEP ANALYSIS OF PROBLEMS FOR COMPUTERS, OF THE WAYS IN WHICH COMPUTER CAPABILITIES CAN SUGGEST DIFFERENT…

  15. Terminal-oriented computer-communication networks.

    NASA Technical Reports Server (NTRS)

    Schwartz, M.; Boorstyn, R. R.; Pickholtz, R. L.

    1972-01-01

    Four examples of currently operating computer-communication networks are described in this tutorial paper. They include the TYMNET network, the GE Information Services network, the NASDAQ over-the-counter stock-quotation system, and the Computer Sciences Infonet. These networks all use programmable concentrators for combining a multiplicity of terminals. Included in the discussion for each network is a description of the overall network structure, the handling and transmission of messages, communication requirements, routing and reliability consideration where applicable, operating data and design specifications where available, and unique design features in the area of computer communications.

  16. Terminal-oriented computer-communication networks.

    NASA Technical Reports Server (NTRS)

    Schwartz, M.; Boorstyn, R. R.; Pickholtz, R. L.

    1972-01-01

    Four examples of currently operating computer-communication networks are described in this tutorial paper. They include the TYMNET network, the GE Information Services network, the NASDAQ over-the-counter stock-quotation system, and the Computer Sciences Infonet. These networks all use programmable concentrators for combining a multiplicity of terminals. Included in the discussion for each network is a description of the overall network structure, the handling and transmission of messages, communication requirements, routing and reliability consideration where applicable, operating data and design specifications where available, and unique design features in the area of computer communications.

  17. Computational Representation of White Matter Fiber Orientations

    PubMed Central

    Ferreira da Silva, Adelino R.

    2013-01-01

    We present a new methodology based on directional data clustering to represent white matter fiber orientations in magnetic resonance analyses for high angular resolution diffusion imaging. A probabilistic methodology is proposed for estimating intravoxel principal fiber directions, based on clustering directional data arising from orientation distribution function (ODF) profiles. ODF reconstructions are used to estimate intravoxel fiber directions using mixtures of von Mises-Fisher distributions. The method focuses on clustering data on the unit sphere, where complexity arises from representing ODF profiles as directional data. The proposed method is validated on synthetic simulations, as well as on a real data experiment. Based on experiments, we show that by clustering profile data using mixtures of von Mises-Fisher distributions it is possible to estimate multiple fiber configurations in a more robust manner than currently used approaches, without recourse to regularization or sharpening procedures. The method holds promise to support robust tractographic methodologies and to build realistic models of white matter tracts in the human brain. PMID:24023538

  18. Computational modeling of magnetically actuated propellant orientation

    NASA Technical Reports Server (NTRS)

    Hochstein, John I.

    1996-01-01

    Unlike terrestrial applications where gravity positions liquid at the 'bottom' of the tank, the location of liquid propellant in spacecraft tanks is uncertain unless specific actions are taken or special features are built into the tank. Some mission events require knowledge of liquid position prior to a particular action: liquid must be positioned over the tank outlet prior to starting the main engines and must be moved away from the tank vent before vapor can be released overboard to reduce pressure. It may also be desirable to positively position liquid to improve propulsion system performance: moving liquid away from the tank walls will dramatically decrease the rate of heat transfer to the propellant, suppressing the boil-off rate, thereby reducing overall mission propellant requirements. The process of moving propellant to a desired position is referred to as propellant orientation or reorientation. Several techniques have been developed to positively position propellant in spacecraft tanks and each technique imposes additional requirements on vehicle design. Propulsive reorientation relies on small auxiliary thrusters to accelerate the tank. The inertia of the liquid causes it to collect in the aft-end of the tank if the acceleration is forward. This technique requires that additional thrusters be added to the vehicle, that additional propellant be carried in the vehicle, and that an additional operational maneuver be executed. Another technique uses Liquid Acquisition Devices (LAD's) to positively position propellants. These devices rely on surface tension to hold the liquid within special geometries (i.e. vanes, wire-mesh channels, start-baskets). While avoiding some of the penalties of propulsive orientation, this technique requires the addition of complicated hardware inside the propellant tank and performance for long duration missions is uncertain. The subject of the present research is an alternate technique for positively positioning liquid within

  19. Steering object-oriented computations with Python

    SciTech Connect

    Yang, T.-Y.B.; Dubois, P.F.; Furnish, G.; Beazley, D.M.

    1996-10-01

    We have described current approaches and future plans for steering C++ application, running Python on parallel platforms, and combination of Tk interface and Python interpreter in steering computations. In addition, there has been significant enhancement in the Gist module. Tk mega widgets has been implemented for a few physics applications. We have also written Python interface to SIJLO, a data storage package used as an interface to a visualization system named MeshTv. Python is being used to control large-scale simulations (molecular dynamics in particular) running on the CM-5 and T3D at LANL as well. A few other code development projects at LLNL are either using or considering Python as their steering shells. In summary, the merits of Python have been appreciated by more and more people in the scientific computation community.

  20. Computer Oriented Exercises on Attitudes and U.S. Gasoline Consumption, Attitude. Teacher Guide. Computer Technology Program Environmental Education Units.

    ERIC Educational Resources Information Center

    Northwest Regional Educational Lab., Portland, OR.

    This is the teacher's guide to accompany the student guide which together comprise one of five computer-oriented environmental/energy education units. This unit is concerned with the attitude of people toward gasoline shortages and different steps the government could take to reduce gasoline consumption. Through the exercises, part of which make…

  1. Working with Computers: Computer Orientation for Foreign Students.

    ERIC Educational Resources Information Center

    Barlow, Michael

    Designed as a resource for foreign students, this book includes instructions not only on how to use computers, but also on how to use them to complete academic work more efficiently. Part I introduces the basic operations of mainframes and microcomputers and the major areas of computing, i.e., file management, editing, communications, databases,…

  2. An object-oriented approach to energy-economic modeling

    SciTech Connect

    Wise, M.A.; Fox, J.A.; Sands, R.D.

    1993-12-01

    In this paper, the authors discuss the experiences in creating an object-oriented economic model of the U.S. energy and agriculture markets. After a discussion of some central concepts, they provide an overview of the model, focusing on the methodology of designing an object-oriented class hierarchy specification based on standard microeconomic production functions. The evolution of the model from the class definition stage to programming it in C++, a standard object-oriented programming language, will be detailed. The authors then discuss the main differences between writing the object-oriented program versus a procedure-oriented program of the same model. Finally, they conclude with a discussion of the advantages and limitations of the object-oriented approach based on the experience in building energy-economic models with procedure-oriented approaches and languages.

  3. Generic, Type-Safe and Object Oriented Computer Algebra Software

    NASA Astrophysics Data System (ADS)

    Kredel, Heinz; Jolly, Raphael

    Advances in computer science, in particular object oriented programming, and software engineering have had little practical impact on computer algebra systems in the last 30 years. The software design of existing systems is still dominated by ad-hoc memory management, weakly typed algorithm libraries and proprietary domain specific interactive expression interpreters. We discuss a modular approach to computer algebra software: usage of state-of-the-art memory management and run-time systems (e.g. JVM) usage of strongly typed, generic, object oriented programming languages (e.g. Java) and usage of general purpose, dynamic interactive expression interpreters (e.g. Python) To illustrate the workability of this approach, we have implemented and studied computer algebra systems in Java and Scala. In this paper we report on the current state of this work by presenting new examples.

  4. An Object-Oriented Approach to Writing Computational Electromagnetics Codes

    NASA Technical Reports Server (NTRS)

    Zimmerman, Martin; Mallasch, Paul G.

    1996-01-01

    Presently, most computer software development in the Computational Electromagnetics (CEM) community employs the structured programming paradigm, particularly using the Fortran language. Other segments of the software community began switching to an Object-Oriented Programming (OOP) paradigm in recent years to help ease design and development of highly complex codes. This paper examines design of a time-domain numerical analysis CEM code using the OOP paradigm, comparing OOP code and structured programming code in terms of software maintenance, portability, flexibility, and speed.

  5. Strategy Generalization across Orientation Tasks: Testing a Computational Cognitive Model

    ERIC Educational Resources Information Center

    Gunzelmann, Glenn

    2008-01-01

    Humans use their spatial information processing abilities flexibly to facilitate problem solving and decision making in a variety of tasks. This article explores the question of whether a general strategy can be adapted for performing two different spatial orientation tasks by testing the predictions of a computational cognitive model. Human…

  6. Computation of gaze orientation under unrestrained head movements.

    PubMed

    Ronsse, Renaud; White, Olivier; Lefèvre, Philippe

    2007-01-15

    Given the high relevance of visual input to human behavior, it is often important to precisely monitor the spatial orientation of the visual axis. One popular and accurate technique for measuring gaze orientation is based on the dual search coil. This technique does not allow for very large displacements of the subject, however, and is not robust with respect to translations of the head. More recently, less invasive procedures have been developed that record eye movements with camera-based systems attached to a helmet worn by the subject. Computational algorithms have also been developed that can calibrate eye orientation when the head's position is fixed. Given that camera-based systems measure the eye's position in its orbit, however, the reconstruction of gaze orientation is not as straightforward when the head is allowed to move. In this paper, we propose a new algorithm and calibration method to compute gaze orientation under unrestrained head conditions. Our method requires only the accurate measurement of orbital eye position (for instance, with a camera-based system), and the position of three points on the head. The calculations are expressed in terms of linear algebra, so can easily be interpreted and related to the geometry of the human body. Our calibration method has been tested experimentally and validated against independent data, proving that is it robust even under large translations, rotations, and torsions of the head.

  7. O2scl: Object-oriented scientific computing library

    NASA Astrophysics Data System (ADS)

    Steiner, Andrew W.

    2014-08-01

    O2scl is an object-oriented library for scientific computing in C++ useful for solving, minimizing, differentiating, integrating, interpolating, optimizing, approximating, analyzing, fitting, and more. Many classes operate on generic function and vector types; it includes classes based on GSL and CERNLIB. O2scl also contains code for computing the basic thermodynamic integrals for fermions and bosons, for generating almost all of the most common equations of state of nuclear and neutron star matter, and for solving the TOV equations. O2scl can be used on Linux, Mac and Windows (Cygwin) platforms and has extensive documentation.

  8. Energy-efficient quantum computing

    NASA Astrophysics Data System (ADS)

    Ikonen, Joni; Salmilehto, Juha; Möttönen, Mikko

    2017-04-01

    In the near future, one of the major challenges in the realization of large-scale quantum computers operating at low temperatures is the management of harmful heat loads owing to thermal conduction of cabling and dissipation at cryogenic components. This naturally raises the question that what are the fundamental limitations of energy consumption in scalable quantum computing. In this work, we derive the greatest lower bound for the gate error induced by a single application of a bosonic drive mode of given energy. Previously, such an error type has been considered to be inversely proportional to the total driving power, but we show that this limitation can be circumvented by introducing a qubit driving scheme which reuses and corrects drive pulses. Specifically, our method serves to reduce the average energy consumption per gate operation without increasing the average gate error. Thus our work shows that precise, scalable control of quantum systems can, in principle, be implemented without the introduction of excessive heat or decoherence.

  9. Application of object oriented programming techniques in front end computers

    SciTech Connect

    Skelly, J.F.

    1997-11-01

    The Standard Model for accelerator control systems describes two levels of computers, often called Console Level Computers (CLCs) and Front End Computers (FECs), joined by a network. The Front End Computer (FEC) environment imposes special demands on software, beyond real time performance and robustness. FEC software must manage a diverse inventory of devices with individualistic timing requirements and hardware interfaces. It must implement network services which export device access to the control system at large, interpreting a uniform network communications protocol into the specific control requirements of the individual devices. Object oriented languages provide programming techniques which neatly address these challenges, and also offer benefits in terms of maintainability and flexibility. Applications are discussed which exhibit the use of inheritance, multiple inheritance and inheritance trees, and polymorphism to address the needs of FEC software.

  10. Opportunities for Computational Discovery in Basic Energy Sciences

    NASA Astrophysics Data System (ADS)

    Pederson, Mark

    2011-03-01

    An overview of the broad-ranging support of computational physics and computational science within the Department of Energy Office of Science will be provided. Computation as the third branch of physics is supported by all six offices (Advanced Scientific Computing, Basic Energy, Biological and Environmental, Fusion Energy, High-Energy Physics, and Nuclear Physics). Support focuses on hardware, software and applications. Most opportunities within the fields of~condensed-matter physics, chemical-physics and materials sciences are supported by the Officeof Basic Energy Science (BES) or through partnerships between BES and the Office for Advanced Scientific Computing. Activities include radiation sciences, catalysis, combustion, materials in extreme environments, energy-storage materials, light-harvesting and photovoltaics, solid-state lighting and superconductivity.~ A summary of two recent reports by the computational materials and chemical communities on the role of computation during the next decade will be provided. ~In addition to materials and chemistry challenges specific to energy sciences, issues identified~include a focus on the role of the domain scientist in integrating, expanding and sustaining applications-oriented capabilities on evolving high-performance computing platforms and on the role of computation in accelerating the development of innovative technologies. ~~

  11. High Energy Computed Tomographic Inspection of Munitions

    DTIC Science & Technology

    2016-11-01

    UNCLASSIFIED UNCLASSIFIED AD-E403 815 Technical Report AREIS-TR-16006 HIGH ENERGY COMPUTED TOMOGRAPHIC INSPECTION OF MUNITIONS...REPORT DATE (DD-MM-YYYY) November 2016 2. REPORT TYPE Final 3. DATES COVERED (From – To) 4. TITLE AND SUBTITLE HIGH ENERGY COMPUTED...otherwise be accomplished by other nondestructive testing methods. 15. SUBJECT TERMS Radiography High energy Computed tomography (CT

  12. Surface orientation dependence of the activation energy of S diffusion in bcc Fe

    NASA Astrophysics Data System (ADS)

    Barnard, P. E.; Terblans, J. J.; Swart, H. C.

    2015-11-01

    The formation of vacancies in the low-index orientations of bcc Fe was studied by a combined computational modelling and experimental investigation by making use of density functional theory (DFT), Auger electron spectroscopy (AES), time-of-flight secondary ion mass spectrometry (TOF-SIMS) and X-ray diffraction (XRD). Vacancies were considered to occur as a result of a Schottky defect forming in the bcc Fe lattice. This predicted a surface orientation dependence on the vacancy formation energy and consequently also on the activation energy of diffusion. Activation energies for the segregation of S in the Fe(1 0 0), Fe(1 1 0) and Fe(1 1 1) surface orientations were calculated by DFT modelling as 2.75 eV, 2.86 eV and 1.94 eV respectively. Simulations furthermore revealed a variation in the segregation kinetics of S as a result of the activation energy dependence on the surface orientation. Experimental data obtained by AES, TOF-SIMS and XRD confirmed this variation in the segregation kinetics of S segregation in different Fe orientations. This article provides compelling evidence for the formation of vacancies in bcc Fe to occur via the Schottky defect mechanism, which results in the orientation dependence for the activation energy of diffusion.

  13. Orientation-dependent binding energy of graphene on palladium

    SciTech Connect

    Kappes, Branden B.; Ebnonnasir, Abbas; Ciobanu, Cristian V.; Kodambaka, Suneel

    2013-02-04

    Using density functional theory calculations, we show that the binding strength of a graphene monolayer on Pd(111) can vary between physisorption and chemisorption depending on its orientation. By studying the interfacial charge transfer, we have identified a specific four-atom carbon cluster that is responsible for the local bonding of graphene to Pd(111). The areal density of such clusters varies with the in-plane orientation of graphene, causing the binding energy to change accordingly. Similar investigations can also apply to other metal substrates and suggests that physical, chemical, and mechanical properties of graphene may be controlled by changing its orientation.

  14. Towards Service Architectures in Service-oriented Computing

    NASA Astrophysics Data System (ADS)

    Mäki, Matti; Pakkala, Daniel

    Service-oriented architectures (SOA) are nowadays a widely promoted field of study in service-oriented computing (SOC) but unfortunately often discussed only in the light of enterprise IT solutions and the Web services technologies. By diving into the technical fundamentals of SOA we found a more general concept of service architectures a concept that might have much more application possibilities than its near relative, SOA. This paper presents a simple but feasible model for service architectures, based on the existing state-of-the-art research of SOC. Feasibility of some existing service platforms as service architecture realizations is evaluated against the model. The simple model provides a good starting point for researching and developing more sophisticated, service architectures, and a set of criteria for evaluating service platforms.

  15. A fiber orientation-adapted integration scheme for computing the hyperelastic Tucker average for short fiber reinforced composites

    NASA Astrophysics Data System (ADS)

    Goldberg, Niels; Ospald, Felix; Schneider, Matti

    2017-06-01

    In this article we introduce a fiber orientation-adapted integration scheme for Tucker's orientation averaging procedure applied to non-linear material laws, based on angular central Gaussian fiber orientation distributions. This method is stable w.r.t. fiber orientations degenerating into planar states and enables the construction of orthotropic hyperelastic energies for truly orthotropic fiber orientation states. We establish a reference scenario for fitting the Tucker average of a transversely isotropic hyperelastic energy, corresponding to a uni-directional fiber orientation, to microstructural simulations, obtained by FFT-based computational homogenization of neo-Hookean constituents. We carefully discuss ideas for accelerating the identification process, leading to a tremendous speed-up compared to a naive approach. The resulting hyperelastic material map turns out to be surprisingly accurate, simple to integrate in commercial finite element codes and fast in its execution. We demonstrate the capabilities of the extracted model by a finite element analysis of a fiber reinforced chain link.

  16. E-Governance and Service Oriented Computing Architecture Model

    NASA Astrophysics Data System (ADS)

    Tejasvee, Sanjay; Sarangdevot, S. S.

    2010-11-01

    E-Governance is the effective application of information communication and technology (ICT) in the government processes to accomplish safe and reliable information lifecycle management. Lifecycle of the information involves various processes as capturing, preserving, manipulating and delivering information. E-Governance is meant to transform of governance in better manner to the citizens which is transparent, reliable, participatory, and accountable in point of view. The purpose of this paper is to attempt e-governance model, focus on the Service Oriented Computing Architecture (SOCA) that includes combination of information and services provided by the government, innovation, find out the way of optimal service delivery to citizens and implementation in transparent and liable practice. This paper also try to enhance focus on the E-government Service Manager as a essential or key factors service oriented and computing model that provides a dynamically extensible structural design in which all area or branch can bring in innovative services. The heart of this paper examine is an intangible model that enables E-government communication for trade and business, citizen and government and autonomous bodies.

  17. Effect of row orientation on energy balance components

    USDA-ARS?s Scientific Manuscript database

    Solar irradiance is the primary source of energy that is converted into sensible and latent heat fluxes in the soil-plant-atmosphere continuum. The orientation of agricultural crop rows relative to the sun’s zenith angle determines the amount of solar irradiance reaching the plant and soil surfaces...

  18. Computer Programming Games and Gender Oriented Cultural Forms

    NASA Astrophysics Data System (ADS)

    AlSulaiman, Sarah Abdulmalik

    I present the design and evaluation of two games designed to help elementary and middle school students learn computer programming concepts. The first game was designed to be "gender neutral", aligning with might be described as a consensus opinion on best practices for computational learning environments. The second game, based on the cultural form of dress up dolls was deliberately designed to appeal to females. I recruited 70 participants in an international two-phase study to investigate the relationship between games, gender, attitudes towards computer programming, and learning. My findings suggest that while the two games were equally effective in terms of learning outcomes, I saw differences in motivation between players of the two games. Specifically, participants who reported a preference for female- oriented games were more motivated to learn about computer programming when they played a game that they perceived as designed for females. In addition, I describe how the two games seemed to encourage different types of social activity between players in a classroom setting. Based on these results, I reflect on the strategy of exclusively designing games and activities as "gender neutral", and suggest that employing cultural forms, including gendered ones, may help create a more productive experience for learners.

  19. Building a Prototype of LHC Analysis Oriented Computing Centers

    NASA Astrophysics Data System (ADS)

    Bagliesi, G.; Boccali, T.; Della Ricca, G.; Donvito, G.; Paganoni, M.

    2012-12-01

    A Consortium between four LHC Computing Centers (Bari, Milano, Pisa and Trieste) has been formed in 2010 to prototype Analysis-oriented facilities for CMS data analysis, profiting from a grant from the Italian Ministry of Research. The Consortium aims to realize an ad-hoc infrastructure to ease the analysis activities on the huge data set collected at the LHC Collider. While “Tier2” Computing Centres, specialized in organized processing tasks like Monte Carlo simulation, are nowadays a well established concept, with years of running experience, site specialized towards end user chaotic analysis activities do not yet have a defacto standard implementation. In our effort, we focus on all the aspects that can make the analysis tasks easier for a physics user not expert in computing. On the storage side, we are experimenting on storage techniques allowing for remote data access and on storage optimization on the typical analysis access patterns. On the networking side, we are studying the differences between flat and tiered LAN architecture, also using virtual partitioning of the same physical networking for the different use patterns. Finally, on the user side, we are developing tools and instruments to allow for an exhaustive monitoring of their processes at the site, and for an efficient support system in case of problems. We will report about the results of the test executed on different subsystem and give a description of the layout of the infrastructure in place at the site participating to the consortium.

  20. VRESCo - Vienna Runtime Environment for Service-oriented Computing

    NASA Astrophysics Data System (ADS)

    Hummer, Waldemar; Leitner, Philipp; Michlmayr, Anton; Rosenberg, Florian; Dustdar, Schahram

    Throughout the last years, the Service-Oriented Architecture (SOA) paradigm has been promoted as a means to create loosely coupled distributed applications. In theory, SOAs make use of a service registry, which can be used by providers to publish their services and by clients to discover these services in order to execute them. However, service registries such as UDDI did not succeed and are rarely used today. In practice, the binding often takes place at design time (for instance by generating client-side stubs), which leads to a tighter coupling between service endpoints. Alternative solutions using dynamic invocations often lack a data abstraction and require developers to construct messages on XML or SOAP level. In this paper we present VRESCo, the Vienna Runtime Environment for Service-oriented Computing, which addresses several distinct issues that are currently prevalent in Service-Oriented Architecture (SOA) research and practice. VRESCo reemphasizes the importance of registries to support dynamic selection, binding and invocation of services. Service providers publish their services and clients retrieve the data stored in the registry using a specialized query language. The data model distinguishes between abstract features and concrete service implementations, which enables grouping of services according to their functionality. An abstracted message format allows VRESCo to mediate between services which provide the same feature but use a different message syntax. Furthermore, VRESCo allows for explicit versioning of services. In addition to functional entities, the VRESCo service metadata model contains QoS (Quality of Service) attributes. Clients can be configured to dynamically rebind to different service instances based on the QoS data. The paper presents an illustrative scenario taken from the telecommunications domain, which serves as the basis for the discussion of the features of VRESCo.

  1. Computing support for High Energy Physics

    SciTech Connect

    Avery, P.; Yelton, J.

    1996-12-01

    This computing proposal (Task S) is submitted separately but in support of the High Energy Experiment (CLEO, Fermilab, CMS) and Theory tasks. The authors have built a very strong computing base at Florida over the past 8 years. In fact, computing has been one of the main contributions to their experimental collaborations, involving not just computing capacity for running Monte Carlos and data reduction, but participation in many computing initiatives, industrial partnerships, computing committees and collaborations. These facts justify the submission of a separate computing proposal.

  2. Magnetic-fusion energy and computers

    SciTech Connect

    Killeen, J.

    1982-01-01

    The application of computers to magnetic fusion energy research is essential. In the last several years the use of computers in the numerical modeling of fusion systems has increased substantially. There are several categories of computer models used to study the physics of magnetically confined plasmas. A comparable number of types of models for engineering studies are also in use. To meet the needs of the fusion program, the National Magnetic Fusion Energy Computer Center has been established at the Lawrence Livermore National Laboratory. A large central computing facility is linked to smaller computer centers at each of the major MFE laboratories by a communication network. In addition to providing cost effective computing services, the NMFECC environment stimulates collaboration and the sharing of computer codes among the various fusion research groups.

  3. Accuracy of magnetic energy computations

    NASA Astrophysics Data System (ADS)

    Valori, G.; Démoulin, P.; Pariat, E.; Masson, S.

    2013-05-01

    Context. For magnetically driven events, the magnetic energy of the system is the prime energy reservoir that fuels the dynamical evolution. In the solar context, the free energy (i.e., the energy in excess of the potential field energy) is one of the main indicators used in space weather forecasts to predict the eruptivity of active regions. A trustworthy estimation of the magnetic energy is therefore needed in three-dimensional (3D) models of the solar atmosphere, e.g., in coronal fields reconstructions or numerical simulations. Aims: The expression of the energy of a system as the sum of its potential energy and its free energy (Thomson's theorem) is strictly valid when the magnetic field is exactly solenoidal. For numerical realizations on a discrete grid, this property may be only approximately fulfilled. We show that the imperfect solenoidality induces terms in the energy that can lead to misinterpreting the amount of free energy present in a magnetic configuration. Methods: We consider a decomposition of the energy in solenoidal and nonsolenoidal parts which allows the unambiguous estimation of the nonsolenoidal contribution to the energy. We apply this decomposition to six typical cases broadly used in solar physics. We quantify to what extent the Thomson theorem is not satisfied when approximately solenoidal fields are used. Results: The quantified errors on energy vary from negligible to significant errors, depending on the extent of the nonsolenoidal component of the field. We identify the main source of errors and analyze the implications of adding a variable amount of divergence to various solenoidal fields. Finally, we present pathological unphysical situations where the estimated free energy would appear to be negative, as found in some previous works, and we identify the source of this error to be the presence of a finite divergence. Conclusions: We provide a method of quantifying the effect of a finite divergence in numerical fields, together with

  4. Shifting forest value orientations in the United States, 1980-2001: A computer content analysis

    Treesearch

    David N. Bengston; Trevor J. Webb; David P. Fan

    2004-01-01

    This paper examines three forest value orientations - clusters of interrelated values and basic beliefs about forests - that emerged from an analysis of the public discourse about forest planning, management, and policy in the United States. The value orientations include anthropocentric, biocentric, and moral/spiritual/aesthetic orientations toward forests. Computer...

  5. Our U.S. Energy Future, Student Guide. Computer Technology Program Environmental Education Units.

    ERIC Educational Resources Information Center

    Northwest Regional Educational Lab., Portland, OR.

    This is the student guide in a set of five computer-oriented environmental/energy education units. Contents are organized into the following parts or lessons: (1) Introduction to the U.S. Energy Future; (2) Description of the "FUTURE" programs; (3) Effects of "FUTURE" decisions; and (4) Exercises on the U.S. energy future. This…

  6. Hysteresis model and statistical interpretation of energy losses in non-oriented steels

    NASA Astrophysics Data System (ADS)

    Mănescu (Păltânea), Veronica; Păltânea, Gheorghe; Gavrilă, Horia

    2016-04-01

    In this paper the hysteresis energy losses in two non-oriented industrial steels (M400-65A and M800-65A) were determined, by means of an efficient classical Preisach model, which is based on the Pescetti-Biorci method for the identification of the Preisach density. The excess and the total energy losses were also determined, using a statistical framework, based on magnetic object theory. The hysteresis energy losses, in a non-oriented steel alloy, depend on the peak magnetic polarization and they can be computed using a Preisach model, due to the fact that in these materials there is a direct link between the elementary rectangular loops and the discontinuous character of the magnetization process (Barkhausen jumps). To determine the Preisach density it was necessary to measure the normal magnetization curve and the saturation hysteresis cycle. A system of equations was deduced and the Preisach density was calculated for a magnetic polarization of 1.5 T; then the hysteresis cycle was reconstructed. Using the same pattern for the Preisach distribution, it was computed the hysteresis cycle for 1 T. The classical losses were calculated using a well known formula and the excess energy losses were determined by means of the magnetic object theory. The total energy losses were mathematically reconstructed and compared with those, measured experimentally.

  7. Computing in high-energy physics

    DOE PAGES

    Mount, Richard P.

    2016-05-31

    I present a very personalized journey through more than three decades of computing for experimental high-energy physics, pointing out the enduring lessons that I learned. This is followed by a vision of how the computing environment will evolve in the coming ten years and the technical challenges that this will bring. I then address the scale and cost of high-energy physics software and examine the many current and future challenges, particularly those of management, funding and software-lifecycle management. Lastly, I describe recent developments aimed at improving the overall coherence of high-energy physics software.

  8. User's Guide and Orientation to Canned Computer Programs.

    ERIC Educational Resources Information Center

    Kretke, George L.; Hopkins, Kenneth D.

    This handbook is for the student with little or no previous experience with computer utilization for data processing. Sample problems to be run on the computer are included. It gives: (1) an overview of the sequence of steps from obtaining data to receiving computer output, (2) a guide to common computer packages, (3) an illustration of the use of…

  9. Fast quantum computation at arbitrarily low energy

    NASA Astrophysics Data System (ADS)

    Jordan, Stephen P.

    2017-03-01

    One version of the energy-time uncertainty principle states that the minimum time T⊥ for a quantum system to evolve from a given state to any orthogonal state is h /(4 Δ E ) , where Δ E is the energy uncertainty. A related bound called the Margolus-Levitin theorem states that T⊥≥h /(2 ) , where is the expectation value of energy and the ground energy is taken to be zero. Many subsequent works have interpreted T⊥ as defining a minimal time for an elementary computational operation and correspondingly a fundamental limit on clock speed determined by a system's energy. Here we present local time-independent Hamiltonians in which computational clock speed becomes arbitrarily large relative to and Δ E as the number of computational steps goes to infinity. We argue that energy considerations alone are not sufficient to obtain an upper bound on computational speed, and that additional physical assumptions such as limits to information density and information transmission speed are necessary to obtain such a bound.

  10. Computer automated detection of head orientation for prevention of wrong-side treatment errors.

    PubMed

    Christensen, James D; Hutchins, Gary C; McDonald, Clement J

    2006-01-01

    A medical error can occur when a patient is positioned in a medical imaging device such as an MRI scanner if information regarding their orientation is improperly entered into the device control software. If such an error is not detected and corrected, the erroneous orientation data will be stored in the image header information and will propagate with the images throughout the medical enterprise. Presented here is a fully automated algorithm for computing patient head orientation from the image data and detecting errors in image orientation labeling. This will enable errors in orientation labeling to be corrected at their source when they occur, thus preventing later medical treatment errors related to laterality.

  11. Piezoelectric energy harvesting computer controlled test bench.

    PubMed

    Vázquez-Rodriguez, M; Jiménez, F J; de Frutos, J; Alonso, D

    2016-09-01

    In this paper a new computer controlled (C.C.) laboratory test bench is presented. The patented test bench is made up of a C.C. road traffic simulator, C.C. electronic hardware involved in automating measurements, and test bench control software interface programmed in LabVIEW™. Our research is focused on characterizing electronic energy harvesting piezoelectric-based elements in road traffic environments to extract (or "harvest") maximum power. In mechanical to electrical energy conversion, mechanical impacts or vibrational behavior are commonly used, and several major problems need to be solved to perform optimal harvesting systems including, but no limited to, primary energy source modeling, energy conversion, and energy storage. It is described a novel C.C. test bench that obtains, in an accurate and automatized process, a generalized linear equivalent electrical model of piezoelectric elements and piezoelectric based energy store harvesting circuits in order to scale energy generation with multiple devices integrated in different topologies.

  12. Piezoelectric energy harvesting computer controlled test bench

    NASA Astrophysics Data System (ADS)

    Vázquez-Rodriguez, M.; Jiménez, F. J.; de Frutos, J.; Alonso, D.

    2016-09-01

    In this paper a new computer controlled (C.C.) laboratory test bench is presented. The patented test bench is made up of a C.C. road traffic simulator, C.C. electronic hardware involved in automating measurements, and test bench control software interface programmed in LabVIEW™. Our research is focused on characterizing electronic energy harvesting piezoelectric-based elements in road traffic environments to extract (or "harvest") maximum power. In mechanical to electrical energy conversion, mechanical impacts or vibrational behavior are commonly used, and several major problems need to be solved to perform optimal harvesting systems including, but no limited to, primary energy source modeling, energy conversion, and energy storage. It is described a novel C.C. test bench that obtains, in an accurate and automatized process, a generalized linear equivalent electrical model of piezoelectric elements and piezoelectric based energy store harvesting circuits in order to scale energy generation with multiple devices integrated in different topologies.

  13. Anchoring energy and orientational elasticity of a ferroelectric liquid crystal

    SciTech Connect

    Kaznacheev, A. V.; Pozhidaev, E. P.

    2012-06-15

    The dielectric susceptibility of a helix-free ferroelectric liquid crystal layer has been experimentally and theoretically studied as a function of the layer thickness. The investigation has been performed on the inner branch of the polarization hysteresis loop, in the region of a linear dependence of the polarization on the electric field. The experimental results are explained using the notion of effective layer thickness, which involves the characteristic distance {xi} over which the orienting effect of interfaces is operative. Comparison of the experimental data and theoretical results made it possible to estimate this distance as {xi} = 41 {mu}m and evaluate the anchoring energy (W = 2.8 Multiplication-Sign 10{sup -3}-1.1 Multiplication-Sign 10{sup -2} J/m{sup 2}) and the intralayer elastic constant (K Double-Prime Almost-Equal-To 1 Multiplication-Sign 10{sup -8}-3 Multiplication-Sign 10{sup -7} N).

  14. Breadth-Oriented Outcomes Assessment in Computer Science.

    ERIC Educational Resources Information Center

    Cordes, David; And Others

    Little work has been done regarding the overall assessment of quality of computer science graduates at the undergraduate level. This paper reports on a pilot study at the University of Alabama of a prototype computer science outcomes assessment designed to evaluate the breadth of knowledge of computer science seniors. The instrument evaluated two…

  15. Volume dependence of computed grain boundary energy

    SciTech Connect

    Bristowe, P.D.; Brokman, A.

    1980-08-01

    Over the past five years there have been numerous studies of grain boundary structure using the method of computer molecular statics which assume pairwise central potentials for the interatomic interaction. Emphasis is usually placed on relative grain boundary energies but these may be inaccurate due to various, but related, approximations and constraints implicity imposed on the calculation-namely central forces, finite model size, fixed border conditions and volume dependent contributions to the energy of the system. It is the purpose of this work to clarify how these particular properties of the model can affect the computed grain boundary energy and demonstrate instances in which the quoted energy has strictly been inaccurate. The implication of these results, especially on how they affect the method of relaxation and the resulting grain boundary structure is discussed.

  16. An Introductory Course on Service-Oriented Computing for High Schools

    ERIC Educational Resources Information Center

    Tsai, W. T.; Chen, Yinong; Cheng, Calvin; Sun, Xin; Bitter, Gary; White, Mary

    2008-01-01

    Service-Oriented Computing (SOC) is a new computing paradigm that has been adopted by major computer companies as well as government agencies such as the Department of Defense for mission-critical applications. SOC is being used for developing Web and electronic business applications, as well as robotics, gaming, and scientific applications. Yet,…

  17. An Introductory Course on Service-Oriented Computing for High Schools

    ERIC Educational Resources Information Center

    Tsai, W. T.; Chen, Yinong; Cheng, Calvin; Sun, Xin; Bitter, Gary; White, Mary

    2008-01-01

    Service-Oriented Computing (SOC) is a new computing paradigm that has been adopted by major computer companies as well as government agencies such as the Department of Defense for mission-critical applications. SOC is being used for developing Web and electronic business applications, as well as robotics, gaming, and scientific applications. Yet,…

  18. The Global Energy Situation on Earth, Student Guide. Computer Technology Program Environmental Education Units.

    ERIC Educational Resources Information Center

    Northwest Regional Educational Lab., Portland, OR.

    This is the student guide in a set of five computer-oriented environmental/energy education units. Contents of this guide are: (1) Introduction to the unit; (2) The "EARTH" program; (3) Exercises; and (4) Sources of information on the energy crisis. This guide supplements a simulation which allows students to analyze different aspects of…

  19. Evaluating Computer-Generated Domain-Oriented Vocabularies.

    ERIC Educational Resources Information Center

    Damerau, Fred J.

    1990-01-01

    Discusses methods for automatically compiling domain-oriented vocabularies in natural language systems and describes techniques for evaluating the quality of the resulting word lists. A study is described that used subject headings from Grolier's Encyclopedia and the United Press International newswire, and filters for removing high frequency…

  20. Computer Science Majors: Sex Role Orientation, Academic Achievement, and Social Cognitive Factors

    ERIC Educational Resources Information Center

    Brown, Chris; Garavalia, Linda S.; Fritts, Mary Lou Hines; Olson, Elizabeth A.

    2006-01-01

    This study examined the sex role orientations endorsed by 188 male and female students majoring in computer science, a male-dominated college degree program. The relations among sex role orientation and academic achievement and social cognitive factors influential in career decision-making self-efficacy were explored. Findings revealed that…

  1. Oral Interaction around Computers in the Project-Oriented CALL Classroom

    ERIC Educational Resources Information Center

    Jeon-Ellis, Gumock; Debski, Robert; Wigglesworth, Gillian

    2005-01-01

    Language teachers need to provide students with a context for genuine communication (Sullivan, 2000). Project-oriented computer-assisted language learning (PrOCALL) attempts to achieve this by orienting learners towards tasks, which encourages them to communicate in the target language while working towards completion of a project (Debski, 2000).…

  2. Oral Interaction around Computers in the Project-Oriented CALL Classroom

    ERIC Educational Resources Information Center

    Jeon-Ellis, Gumock; Debski, Robert; Wigglesworth, Gillian

    2005-01-01

    Language teachers need to provide students with a context for genuine communication (Sullivan, 2000). Project-oriented computer-assisted language learning (PrOCALL) attempts to achieve this by orienting learners towards tasks, which encourages them to communicate in the target language while working towards completion of a project (Debski, 2000).…

  3. Computer Science Majors: Sex Role Orientation, Academic Achievement, and Social Cognitive Factors

    ERIC Educational Resources Information Center

    Brown, Chris; Garavalia, Linda S.; Fritts, Mary Lou Hines; Olson, Elizabeth A.

    2006-01-01

    This study examined the sex role orientations endorsed by 188 male and female students majoring in computer science, a male-dominated college degree program. The relations among sex role orientation and academic achievement and social cognitive factors influential in career decision-making self-efficacy were explored. Findings revealed that…

  4. Computational design and optimization of energy materials

    NASA Astrophysics Data System (ADS)

    Chan, Maria

    The use of density functional theory (DFT) to understand and improve energy materials for diverse applications - including energy storage, thermal management, catalysis, and photovoltaics - is widespread. The further step of using high throughput DFT calculations to design materials and has led to an acceleration in materials discovery and development. Due to various limitations in DFT, including accuracy and computational cost, however, it is important to leverage effective models and, in some cases, experimental information to aid the design process. In this talk, I will discuss efforts in design and optimization of energy materials using a combination of effective models, DFT, machine learning, and experimental information.

  5. Two-dimensional radiant energy array computers and computing devices

    NASA Technical Reports Server (NTRS)

    Schaefer, D. H.; Strong, J. P., III (Inventor)

    1976-01-01

    Two dimensional digital computers and computer devices operate in parallel on rectangular arrays of digital radiant energy optical signal elements which are arranged in ordered rows and columns. Logic gate devices receive two input arrays and provide an output array having digital states dependent only on the digital states of the signal elements of the two input arrays at corresponding row and column positions. The logic devices include an array of photoconductors responsive to at least one of the input arrays for either selectively accelerating electrons to a phosphor output surface, applying potentials to an electroluminescent output layer, exciting an array of discrete radiant energy sources, or exciting a liquid crystal to influence crystal transparency or reflectivity.

  6. PNNL streamlines energy-guzzling computers

    SciTech Connect

    Beckman, Mary T.; Marquez, Andres

    2008-10-27

    In a room the size of a garage, two rows of six-foot-tall racks holding supercomputer hard drives sit back-to-back. Thin tubes and wires snake off the hard drives, slithering into the corners. Stepping between the rows, a rush of heat whips around you -- the air from fans blowing off processing heat. But walk farther in, between the next racks of hard drives, and the temperature drops noticeably. These drives are being cooled by a non-conducting liquid that runs right over the hardworking processors. The liquid carries the heat away in tubes, saving the air a few degrees. This is the Energy Smart Data Center at Pacific Northwest National Laboratory. The bigger, faster, and meatier supercomputers get, the more energy they consume. PNNL's Andres Marquez has developed this test bed to learn how to train the behemoths in energy efficiency. The work will help supercomputers perform better as well. Processors have to keep cool or suffer from "thermal throttling," says Marquez. "That's the performance threshold where the computer is too hot to run well. That threshold is an industry secret." The center at EMSL, DOE's national scientific user facility at PNNL, harbors several ways of experimenting with energy usage. For example, the room's air conditioning is isolated from the rest of EMSL -- pipes running beneath the floor carry temperature-controlled water through heat exchangers to cooling towers outside. "We can test whether it's more energy efficient to cool directly on the processing chips or out in the water tower," says Marquez. The hard drives feed energy and temperature data to a network server running specially designed software that controls and monitors the data center. To test the center’s limits, the team runs the processors flat out – not only on carefully controlled test programs in the Energy Smart computers, but also on real world software from other EMSL research, such as regional weather forecasting models. Marquez's group is also developing "power

  7. ICT Oriented toward Nyaya: Community Computing in India's Slums

    ERIC Educational Resources Information Center

    Byker, Erik J.

    2014-01-01

    In many schools across India, access to information and communication technology (ICT) is still a rare privilege. While the Annual Status of Education Report in India (2013) showed a marginal uptick in the amount of computers, the opportunities for children to use those computers have remained stagnant. The lack of access to ICT is especially…

  8. Urban Energy Simulation Based on 3d City Models: a Service-Oriented Approach

    NASA Astrophysics Data System (ADS)

    Wate, P.; Rodrigues, P.; Duminil, E.; Coors, V.

    2016-09-01

    Recent advancements in technology has led to the development of sophisticated software tools revitalizing growth in different domains. Taking advantage of this trend, urban energy domain have developed several compute intensive physical and data driven models. These models are used in various distinct simulation softwares to simulate the whole life-cycle of energy flow in cities from supply, distribution, conversion, storage and consumption. Since some simulation software target a specific energy system, it is necessary to integrate them to predict present and future urban energy needs. However, a key drawback is that, these tools are not compatible with each other as they use custom or propriety formats. Furthermore, they are designed as desktop applications and cannot be easily integrated with third-party tools (open source or commercial). Thereby, missing out on potential model functionalities which are required for sustainable urban energy management. In this paper, we propose a solution based on Service Oriented Architecture (SOA). Our approach relies on open interfaces to offer flexible integration of modelling and computational functionality as loosely coupled distributed services.

  9. Computing free energy hypersurfaces for anisotropic intermolecular associations.

    PubMed

    Strümpfer, Johan; Naidoo, Kevin J

    2010-01-30

    We previously used an adaptive reaction coordinate force biasing method for calculating the free energy of conformation (Naidoo and Brady, J Am Chem Soc 1999, 121, 2244) and chemical reactions (Rajamani et al., J Comput Chem 2003, 24, 1775) amongst others. Here, we describe a generalized version able to produce free energies in multiple dimensions, descriptively named the free energies from adaptive reaction coordinate forces method. To illustrate it, we describe how we calculate a multidimensional intermolecular orientational free energy, which can be used to investigate complex systems such as protein conformation and liquids. This multidimensional intermolecular free energy W(r, theta(1), theta(2), phi) provides a measure of orientationally dependent interactions that are appropriate for applications in systems that inherently have molecular anisotropic features. It is a highly informative free energy volume, which can be used to parameterize key terms such as the Gay-Berne intermolecular potential in coarse grain simulations. To demonstrate the value of the information gained from the W(r, theta(1), theta(2), phi) hypersurfaces we calculated them for TIP3P, TIP4P, and TIP5P dimer water models in vacuum. A comparison with a commonly used one-dimensional distance free energy profile is made to illustrate the significant increase in configurational information. The W(r) plots show little difference between the three models while the W(r, theta(1), theta(2), phi) hypersurfaces reveal the underlying energetic reasons why these potentials reproduce tetrahedrality in the condensed phase so differently from each. Copyright 2009 Wiley Periodicals, Inc.

  10. Forest Value Orientations in Australia: An Application of Computer Content Analysis

    NASA Astrophysics Data System (ADS)

    Webb, Trevor J.; Bengston, David N.; Fan, David P.

    2008-01-01

    This article explores the expression of three forest value orientations that emerged from an analysis of Australian news media discourse about the management of Australian native forests from August 1, 1997 through December 31, 2004. Computer-coded content analysis was used to measure and track the relative importance of commodity, ecological and moral/spiritual/aesthetic forest value orientations. The number of expressions of these forest value orientations followed major events in forest management and policy, with peaks corresponding to finalization of Regional Forest Agreements and conflicts over forest management. Over the time period analyzed, the relative share of commodity value orientation decreased and the shares of the ecological and moral/spiritual/aesthetic value orientations increased. The shifts in forest value orientations highlight the need for native forests to be managed for multiple values and the need for continued monitoring of forest values.

  11. Computational Study of Orientation-dependent Molecular High Harmonic Spectra

    NASA Astrophysics Data System (ADS)

    Dutoi, Anthony; Seideman, Tamar

    2007-03-01

    Recently, there has been much interest in high harmonic generation (HHG) by aligned molecules [Phys. Rev. A 67 023819, Nature 432 867, Nature 435 470]. During HHG, an electron is ionized and driven back to the cation by a strong, low-frequency field, and radiation is emitted at harmonics of this driving pulse. Because this process is sensitive to the orientation of a molecule, rotational dynamics can be probed on very short time scales. We are working to predict the time-dependent HHG spectra for aligned rotational wavepackets. In conjunction with experiment, these simulations should be valuable for studying the loss of rotational coherence in media such as dense gases. Within the presented formalism, Born-Oppenheimer rotational dynamics are handled exactly, while HHG at any given orientation is estimated by numerical time integration of a one-electron Schr"odinger equation. Propagation outside of the integration grid can be handled using an analytical Volkov propagator at the expense of ignoring the cation field at this distance.

  12. Computed potential energy surfaces for chemical reactions

    NASA Technical Reports Server (NTRS)

    Walch, Stephen P.

    1994-01-01

    Quantum mechanical methods have been used to compute potential energy surfaces for chemical reactions. The reactions studied were among those believed to be important to the NASP and HSR programs and included the recombination of two H atoms with several different third bodies; the reactions in the thermal Zeldovich mechanism; the reactions of H atom with O2, N2, and NO; reactions involved in the thermal De-NO(x) process; and the reaction of CH(squared Pi) with N2 (leading to 'prompt NO'). These potential energy surfaces have been used to compute reaction rate constants and rates of unimolecular decomposition. An additional application was the calculation of transport properties of gases using a semiclassical approximation (and in the case of interactions involving hydrogen inclusion of quantum mechanical effects).

  13. Energy consumption of personal computer workstations

    SciTech Connect

    Szydlowski, R.

    1995-12-01

    An important question for consideration is, {open_quotes}Are office equipment plug loads increasing?{close_quotes} Data taken by Pacific Northwest Laboratory (PNL) in May 1990 from the Forrestal Building, the U.S. Department of Energy (DOE) headquarters in Washington, DC, are desegregated by end use including: plug loads, lights, HVAC, large dedicated computers, and elevators. This study was repeated in November 1993, and there was a 3.8%/yr increase in plug loads in a building of approximately 1.75 million sq ft. Subsequent to this measurement, the plug loads were measured continuously by PNL over a 10-month period from November 1993 through September 1994, and the results showed another increase of 3.9%, nearly the same increase as in the previous three years. The energy use of personal computers (PCs) was measured by setting up a mobile outlet module (MOM), a replacement for a strip outlet, with current transformers (CTs) and potential transformers. The MOM was connected to a set of dataloggers, allowing for the monitoring of up to four PCs at a time. The PCs were plugged in through the MOM to a C180 datalogger, the data collected to a laptop, and the individual 24-hour profiles were then reduced to a standard profile. About 200 workstations were studied, including the PC, monitor, printer, modem, external disk drives, and CAD systems with their own peripherals. Also monitored were an additional collection of printers, photocopiers, facsimile machines, and monitor controllers. The end result was a set of profiles for energy use during working hours for five different buildings. There was a wide variation in these profiles from daytime to nighttime, since 16 to 35% of the computers remain on at night. Therefore, the needs for computers left on at night vary, along with the attitudes of people. Another area of energy consumption concern is the type of PC, such as IBM- or Macintosh-compatible, and there are many different kinds of workstations.

  14. Effects of Textual and Animated Orienting Activities and Practice on Learning from Computer-Based Instruction.

    ERIC Educational Resources Information Center

    Rieber, Lloyd P.; Hannafin, Michael J.

    1988-01-01

    Describes study designed to examine the effects of textual and/or computer animated orienting strategies and practice on rule-using and problem-solving skills of elementary school students using computer-assisted instruction. Four different versions of a lesson based on Isaac Newton's Law of Motion are described, and results are analyzed. (28…

  15. Effects of Textual and Animated Orienting Activities and Practice on Learning from Computer-Based Instruction.

    ERIC Educational Resources Information Center

    Rieber, Lloyd P.; Hannafin, Michael J.

    1988-01-01

    Describes study designed to examine the effects of textual and/or computer animated orienting strategies and practice on rule-using and problem-solving skills of elementary school students using computer-assisted instruction. Four different versions of a lesson based on Isaac Newton's Law of Motion are described, and results are analyzed. (28…

  16. Energy consumption of personal computer workstations

    SciTech Connect

    Szydlowski, R.F.; Chvala, W.D. Jr.

    1994-02-01

    The explosive growth of the information age has had a profound effect on the appearance of today`s office. Although the telephone still remains an important part of the information exchange and processing system within an office, other electronic devices are now considered required equipment within this environment. This office automation equipment includes facsimile machines, photocopiers, personal computers, printers, modems, and other peripherals. A recent estimate of the installed base indicated that 42 million personal computers and 7.3 million printers are in place, consuming 18.2 billion kWh/yr-and this installed base is growing (Luhn 1992). From a productivity standpoint, it can be argued that this equipment greatly improves the efficiency of those working in the office. But of primary concern to energy system designers, building managers, and electric utilities is the fact that this equipment requires electric energy. Although the impact of each incremental piece of equipment is small, installation of thousands of devices per building has resulted in office automation equipment becoming the major contributor to electric consumption and demand growth in commercial buildings. Personal computers and associated equipment are the dominant part of office automation equipment. In some cases, this electric demand growth has caused office buildings electric and cooling systems to overload.

  17. Neuromorphic quantum computation with energy dissipation

    SciTech Connect

    Kinjo, Mitsunaga; Sato, Shigeo; Nakamiya, Yuuki; Nakajima, Koji

    2005-11-15

    Real parallel computing with a quantum computer attracts vast interest due to its extreme high potential. We propose a neuromorphic quantum computation algorithm based on an adiabatic Hamiltonian evolution with energy dissipation. This algorithm can be applied to problems if a cost function can be expressed in a quadratic form. This requirement results from the fact that our Hamiltonian is designed by following a method similar to an artificial neural network (ANN). The state of an ANN is often trapped at local minima, and the network outputs an error. Since the state of a quantum system with the proposed algorithm is always in the ground state according to the adiabatic theorem, it is not necessary to be concerned that the quantum state is trapped at local minima. However, there is no guarantee that a quantum algorithm based on an adiabatic Hamiltonian evolution with degeneration or level crossing is successfully executed. We show successful numerical simulation results with the proposed algorithm by introducing energy dissipation to keep the quantum state staying in the ground state, and then we show an application to the n-queen problem, which is one of the combinatorial optimization problems.

  18. An object oriented computer-based patient record reference model.

    PubMed Central

    Doré, L.; Lavril, M.; Jean, F. C.; Degoulet, P.

    1995-01-01

    In the context of health care information systems based on client/server architecture, we address the problem of a common Computer-based Patient Record (CPR). We define it as a collection of faithful observations about patients care, with respect to the free expression of physicians. This CPR model supports several views of the medical data, in order to provide applications with a comprehensive and standardized access to distributed patient data. Finally, we validated our CPR approach as a primary data model server for an application for hypertensive patient management. PMID:8563306

  19. Computational materials design for energy applications

    NASA Astrophysics Data System (ADS)

    Ozolins, Vidvuds

    2013-03-01

    General adoption of sustainable energy technologies depends on the discovery and development of new high-performance materials. For instance, waste heat recovery and electricity generation via the solar thermal route require bulk thermoelectrics with a high figure of merit (ZT) and thermal stability at high-temperatures. Energy recovery applications (e.g., regenerative braking) call for the development of rapidly chargeable systems for electrical energy storage, such as electrochemical supercapacitors. Similarly, use of hydrogen as vehicular fuel depends on the ability to store hydrogen at high volumetric and gravimetric densities, as well as on the ability to extract it at ambient temperatures at sufficiently rapid rates. We will discuss how first-principles computational methods based on quantum mechanics and statistical physics can drive the understanding, improvement and prediction of new energy materials. We will cover prediction and experimental verification of new earth-abundant thermoelectrics, transition metal oxides for electrochemical supercapacitors, and kinetics of mass transport in complex metal hydrides. Research has been supported by the US Department of Energy under grant Nos. DE-SC0001342, DE-SC0001054, DE-FG02-07ER46433, and DE-FC36-08GO18136.

  20. Accurate calculation of computer-generated holograms using angular-spectrum layer-oriented method.

    PubMed

    Zhao, Yan; Cao, Liangcai; Zhang, Hao; Kong, Dezhao; Jin, Guofan

    2015-10-05

    Fast calculation and correct depth cue are crucial issues in the calculation of computer-generated hologram (CGH) for high quality three-dimensional (3-D) display. An angular-spectrum based algorithm for layer-oriented CGH is proposed. Angular spectra from each layer are synthesized as a layer-corresponded sub-hologram based on the fast Fourier transform without paraxial approximation. The proposed method can avoid the huge computational cost of the point-oriented method and yield accurate predictions of the whole diffracted field compared with other layer-oriented methods. CGHs of versatile formats of 3-D digital scenes, including computed tomography and 3-D digital models, are demonstrated with precise depth performance and advanced image quality.

  1. Simple Estimation of Förster Resonance Energy Transfer (FRET) Orientation Factor Distribution in Membranes

    PubMed Central

    Loura, Luís M. S.

    2012-01-01

    Because of its acute sensitivity to distance in the nanometer scale, Förster resonance energy transfer (FRET) has found a large variety of applications in many fields of chemistry, physics, and biology. One important issue regarding the correct usage of FRET is its dependence on the donor-acceptor relative orientation, expressed as the orientation factor κ2. Different donor/acceptor conformations can lead to κ2 values in the 0 ≤ κ2 ≤ 4 range. Because the characteristic distance for FRET, R0, is proportional to (κ2)1/6, uncertainties in the orientation factor are reflected in the quality of information that can be retrieved from a FRET experiment. In most cases, the average value of κ2 corresponding to the dynamic isotropic limit (<κ2> = 2/3) is used for computation of R0 and hence donor-acceptor distances and acceptor concentrations. However, this can lead to significant error in unfavorable cases. This issue is more critical in membrane systems, because of their intrinsically anisotropic nature and their reduced fluidity in comparison to most common solvents. Here, a simple numerical simulation method for estimation of the probability density function of κ2 for membrane-embedded donor and acceptor fluorophores in the dynamic regime is presented. In the simplest form, the proposed procedure uses as input the most probable orientations of the donor and acceptor transition dipoles, obtained by experimental (including linear dichroism) or theoretical (such as molecular dynamics simulation) techniques. Optionally, information about the widths of the donor and/or acceptor angular distributions may be incorporated. The methodology is illustrated for special limiting cases and common membrane FRET pairs. PMID:23203123

  2. Implementing an Affordable High-Performance Computing for Teaching-Oriented Computer Science Curriculum

    ERIC Educational Resources Information Center

    Abuzaghleh, Omar; Goldschmidt, Kathleen; Elleithy, Yasser; Lee, Jeongkyu

    2013-01-01

    With the advances in computing power, high-performance computing (HPC) platforms have had an impact on not only scientific research in advanced organizations but also computer science curriculum in the educational community. For example, multicore programming and parallel systems are highly desired courses in the computer science major. However,…

  3. Implementing an Affordable High-Performance Computing for Teaching-Oriented Computer Science Curriculum

    ERIC Educational Resources Information Center

    Abuzaghleh, Omar; Goldschmidt, Kathleen; Elleithy, Yasser; Lee, Jeongkyu

    2013-01-01

    With the advances in computing power, high-performance computing (HPC) platforms have had an impact on not only scientific research in advanced organizations but also computer science curriculum in the educational community. For example, multicore programming and parallel systems are highly desired courses in the computer science major. However,…

  4. Three energy computed tomography with synchrotron radiation

    SciTech Connect

    Menk, R.H.; Thomlinson, W.; Zhong, Z.; Charvet, A.M.; Arfelli, F. |; Chapman, L.

    1997-09-01

    Preliminary experiments for digital subtraction computed tomography (CT) at the K-edge of iodine (33.1 keV) were carried out at SMERF (Synchrotron Medical Research Facility X17B2) at the National Synchrotron Light Source, Brookhaven National Laboratory. The major goal was to evaluate the availability of this kind of imaging for in vivo neurological studies. Using the transvenous coronary angiography system, CT images of various samples and phantoms were taken simultaneously at two slightly different energies bracketing the K-absorption edge of iodine. The logarithmic subtraction of the two images resulted in the contrast enhancement of iodine filled structures. An additional CT image was taken at 99.57 keV (second harmonic of the fundamental wave). The third energy allowed the calculation of absolute iodine, tissue and bone images by means of a matrix inversion. A spatial resolution of 0.8 LP/mm was measured in single energy images and iodine concentrations down to 0.082 mg/ml in a 1/4 diameter detail were visible in the reconstructed subtraction image.

  5. Computer Graphics Orientation and Training in a Corporate/Production Environment.

    ERIC Educational Resources Information Center

    McDevitt, Marsha Jean

    This master's thesis provides an overview of a computer graphics production environment and proposes a realistic approach to orientation and on-going training for employees working within a fast-paced production schedule. Problems involved in meeting the training needs of employees are briefly discussed in the first chapter, while the second…

  6. A Framework for Incorporating Orienting Activities in Computer-Based Interactive Video.

    ERIC Educational Resources Information Center

    Hannafin, Michael J.; Hughes, Curtis W.

    1986-01-01

    Focuses on presumed functions of orienting activities, such as advance organizers, pre-questions, and statements of performance expectations, as well as the implications of such functions for the design of computer-based interactive video (CBIV). Application of empirically founded principles in design and production of CBIV is described.…

  7. Effect of Computer-Aided Perspective Drawings on Spatial Orientation and Perspective Drawing Achievement

    ERIC Educational Resources Information Center

    Kurtulus, Aytac

    2011-01-01

    The aim of this study is to investigate the effect of computer-aided Perspective Drawings on eighth grade primary school students' achievement in Spatial Orientation and Perspective Drawing. The study made use of pre-test post-test control group experimental design. The study was conducted with thirty 8th grade students attending a primary school…

  8. Forest value orientations in Australia: an application of computer content analysis

    Treesearch

    Trevor J. Webb; David N. Bengston; David P. Fan

    2008-01-01

    This article explores the expression of three forest value orientations that emerged from an analysis of Australian news media discourse about the management of Australian native forests from August 1, 1997 through December 31, 2004. Computer-coded content analysis was used to measure and track the relative importance of commodity, ecological and moral/spiritual/...

  9. Bilingual Academic Computer and Technology Oriented Program. Project COM-TECH, 1987-1988.

    ERIC Educational Resources Information Center

    Berney, Tomi D.; Plotkin, Donna

    The Bilingual Computer and Technology Oriented Program (COM-TECH) completed the final year of a 3-year funding cycle. The project's primary goal was to provide bilingual individualized instruction, using an enrichment approach, to Spanish- and Haitian Creole/French-speaking students of varying levels of native and English second-language (ESL)…

  10. Some Specifications for a Computer-Oriented First Course in Electrical Engineering.

    ERIC Educational Resources Information Center

    Commission on Engineering Education, Washington, DC.

    Reported are specifications for a computer-oriented first course in electrical engineering giving new direction to the development of texts and alternative courses of study. Guidelines for choice of topics, a statement of fundamental concepts, pitfalls to avoid, and some sample course outlines are given. The study of circuits through computer…

  11. Accounting for dye diffusion and orientation when relating FRET measurements to distances: three simple computational methods.

    PubMed

    Walczewska-Szewc, Katarzyna; Corry, Ben

    2014-06-28

    Förster resonance energy transfer (FRET) allows in principal for the structural changes of biological systems to be revealed by monitoring distributions and distance fluctuations between parts of individual molecules. However, because flexible probes usually have to be attached to the macromolecule to conduct these experiments, they suffer from uncertainty in probe positions and orientations. One of the way to address this issue is to use molecular dynamics simulations to explicitly model the likely positions of the probes, but, this is still not widely accessible because of the large computational effort required. Here we compare three simpler methods that can potentially replace MD simulations in FRET data interpretation. In the first, the volume accessible for dye movement is calculated using a fast, geometrical algorithm. The next method, adapted from the analysis of electron paramagnetic studies, utilises a library of rotamers describing probe conformations. The last method uses preliminary MD simulations of fluorescent dyes in solution, to identify all conformational states of dyes and overlays this on the macromolecular system. A comparison of these methods in the simple system of dye-labelled polyproline, shows that in the case of lack of interaction between the dye and host, all give results comparable with MD simulations but require much less time. Differences between these three methods and their ability to compete with MD simulations in the analysis of real experiment are demonstrated and discussed using the examples of cold shock protein and leucine transporter systems.

  12. Computational ligand design by free energy minimization

    NASA Astrophysics Data System (ADS)

    Todorov, Nikolay P.; Dean, Philip M.

    1999-10-01

    We present a computational method for de novo ligand design based on simulated annealing optimization of an empirical free energy function which has been derived from regression analysis of protein-ligand complexes. Structures are built by joining together molecular fragments from the Available Chemicals Directory. The algorithm navigates through the space of molecular structures, conformations and rigid-body transformations. The diversity of the generated structures can range from completely de novo to products of a combinatorial synthetic reaction scheme and docking of single molecules. The synthetic feasibility of the proposed molecules is considered by the incorporation of penalty terms to reduce undesirable connectivity and chemical features. Test results for tripsin are presented.

  13. Computed reconstruction of spatial ammonoid-shell orientation captured from digitized grinding and landmark data

    NASA Astrophysics Data System (ADS)

    Lukeneder, Susanne; Lukeneder, Alexander; Weber, Gerhard W.

    2014-03-01

    The internal orientation of fossil mass occurrences can be exploited as useful source of information about their primary depositional conditions. A series of studies, using different kinds of fossils, especially those with elongated shape (e.g., elongated gastropods), deal with their orientation and the subsequent reconstruction of the depositional conditions (e.g., paleocurrents and transport mechanisms). However, disk-shaped fossils like planispiral cephalopods or gastropods were used, up to now, with caution for interpreting paleocurrents. Moreover, most studies just deal with the topmost surface of such mass occurrences, due to the easier accessibility. Within this study, a new method for three-dimensional reconstruction of the internal structure of a fossil mass occurrence and the subsequent calculation of its spatial shell orientation is established. A 234 million-years-old (Carnian, Triassic) monospecific mass occurrence of the ammonoid Kasimlarceltites krystyni from the Taurus Mountains in Turkey, embedded in limestone, is used for this pilot study. Therefore, a 150×45×140 mm3 block of the ammonoid bearing limestone bed has been grinded to 70 slices, with a distance of 2 mm between each slice. By using a semi-automatic region growing algorithm of the 3D-visualization software Amira, ammonoids of a part of this mass occurrence were segmented and a 3D-model reconstructed. Landmarks, trigonometric and vector-based calculations were used to compute the diameters and the spatial orientation of each ammonoid. The spatial shell orientation was characterized by dip and dip-direction and aperture direction of the longitudinal axis, as well as by dip and azimuth of an imaginary sagittal-plane through each ammonoid. The exact spatial shell orientation was determined for a sample of 675 ammonoids, and their statistical orientation analyzed (i.e., NW/SE). The study combines classical orientation analysis with modern 3D-visualization techniques, and establishes a novel

  14. Computed potential energy surfaces for chemical reactions

    NASA Technical Reports Server (NTRS)

    Walch, Stephen P.

    1988-01-01

    The minimum energy path for the addition of a hydrogen atom to N2 is characterized in CASSCF/CCI calculations using the (4s3p2d1f/3s2p1d) basis set, with additional single point calculations at the stationary points of the potential energy surface using the (5s4p3d2f/4s3p2d) basis set. These calculations represent the most extensive set of ab initio calculations completed to date, yielding a zero point corrected barrier for HN2 dissociation of approx. 8.5 kcal mol/1. The lifetime of the HN2 species is estimated from the calculated geometries and energetics using both conventional Transition State Theory and a method which utilizes an Eckart barrier to compute one dimensional quantum mechanical tunneling effects. It is concluded that the lifetime of the HN2 species is very short, greatly limiting its role in both termolecular recombination reactions and combustion processes.

  15. Method for Statically Checking an Object-oriented Computer Program Module

    NASA Technical Reports Server (NTRS)

    Bierhoff, Kevin M. (Inventor); Aldrich, Jonathan (Inventor)

    2012-01-01

    A method for statically checking an object-oriented computer program module includes the step of identifying objects within a computer program module, at least one of the objects having a plurality of references thereto, possibly from multiple clients. A discipline of permissions is imposed on the objects identified within the computer program module. The permissions enable tracking, from among a discrete set of changeable states, a subset of states each object might be in. A determination is made regarding whether the imposed permissions are violated by a potential reference to any of the identified objects. The results of the determination are output to a user.

  16. Using object oriented analysis and design to study the SSCL SDC computing system

    SciTech Connect

    Kubena, G.T.; Liao, K. ); Palounek, P.T. ); Day, C. )

    1992-01-01

    A joint study between the Computer Working Group of the SSC Solenoidal Detector Collaboration (SDC) and IBM's Federal Sector Division is focusing on the use of Object Oriented Analysis and Design on the SDC Offline Computing System. One key challenge of the analysis is to discover an efficient way to store and subsequently retrieve raw and reconstructed event data, estimated to be 2 petabytes per year. The Object Oriented approach being used during the analysis and early design is intended to yield a smooth transition to detailed design, prototyping and implementation. The object oriented approach is used as a subprocess of a larger process used by IBM FSD, i.e., a systematic approach to architecting and integrating large complex systems. A description of the overall process and early results are described in a study report produced jointly by the SDC and IBM FSD. The overall process focuses on requirements analysis, operational concept development, problem domain decomposition, development and selection of candidate architectures, automated performance modeling and software architecture. This paper will focus primarily on software architecture. The high level software architecture is viewed as a layered stack consisting of: system services, common physics application framework and unique physics applications. Object oriented analysis is being used to investigate the data storage and management of the event data. An object hierarchy is being created and operational concept scenarios are being used to validate the design. Several database prototypes can then be developed, e.g. object oriented or relational, to prove the concept. The object oriented development is fundamentally different from traditional approaches to design, such as those based exclusively on data flow. Object oriented decomposition more closely models a person's perception of reality, hence the developed system is more understandable, extensible, and maintainable.

  17. Using object oriented analysis and design to study the SSCL SDC computing system

    SciTech Connect

    Kubena, G.T.; Liao, K.; Palounek, P.T.; Day, C.

    1992-02-01

    A joint study between the Computer Working Group of the SSC Solenoidal Detector Collaboration (SDC) and IBM`s Federal Sector Division is focusing on the use of Object Oriented Analysis and Design on the SDC Offline Computing System. One key challenge of the analysis is to discover an efficient way to store and subsequently retrieve raw and reconstructed event data, estimated to be 2 petabytes per year. The Object Oriented approach being used during the analysis and early design is intended to yield a smooth transition to detailed design, prototyping and implementation. The object oriented approach is used as a subprocess of a larger process used by IBM FSD, i.e., a systematic approach to architecting and integrating large complex systems. A description of the overall process and early results are described in a study report produced jointly by the SDC and IBM FSD. The overall process focuses on requirements analysis, operational concept development, problem domain decomposition, development and selection of candidate architectures, automated performance modeling and software architecture. This paper will focus primarily on software architecture. The high level software architecture is viewed as a layered stack consisting of: system services, common physics application framework and unique physics applications. Object oriented analysis is being used to investigate the data storage and management of the event data. An object hierarchy is being created and operational concept scenarios are being used to validate the design. Several database prototypes can then be developed, e.g. object oriented or relational, to prove the concept. The object oriented development is fundamentally different from traditional approaches to design, such as those based exclusively on data flow. Object oriented decomposition more closely models a person`s perception of reality, hence the developed system is more understandable, extensible, and maintainable.

  18. Object-oriented parallel algorithms for computing three-dimensional isopycnal flow

    SciTech Connect

    Concus, Paul; Golub, Gene H.; Sun, Yong

    2000-12-01

    In this paper, we derive an object-oriented parallel algorithm for three-dimensional isopycnal flow simulations. The matrix formulation is central to the algorithm. It enables us to apply an efficient preconditioned conjugate gradient linear solver for the global system of equations, and leads naturally to an object-oriented data structure design and parallel implementation. We discuss as well, in less detail, a similar algorithm based on the reduced system, suitable also for parallel computation. Favorable performances are observed on test problems.

  19. Orienting the Neighborhood: A Subdivision Energy Analysis Tool; Preprint

    SciTech Connect

    Christensen, C.; Horowitz, S.

    2008-07-01

    This paper describes a new computerized Subdivision Energy Analysis Tool being developed to allow users to interactively design subdivision street layouts while receiving feedback about energy impacts based on user-specified building design variants and availability of roof surfaces for photovoltaic and solar water heating systems.

  20. Gap orientation tuning in split ring resonator array for increased energy absorption

    NASA Astrophysics Data System (ADS)

    Ji, Liming; Varadan, Vasundara V.

    2017-06-01

    Metamaterials have been proposed for absorber application. The research on absorber design has been highly focused on the design of each unit that is periodically laid out in an array. In this study, we present the layout of a unit structure as a new tuning factor for absorber performance based on the analysis of split ring resonator (SRR) resonances. Gap orientation of each SRR is the only variable in this approach. Simulation results show that random gap orientation layout exhibits much higher energy absorption compared to the other designs with periodic gap orientations. This significant absorption enhancement is neither due to a particular gap orientation nor due to the dimension of each SRR. Instead, it is due to the combination of the different gap orientations, which generates a particular layout for high energy absorption. The major part of absorbed energy goes to dielectric loss in substrate. The layout with high energy absorption creates higher localized electric field intensity that permeates into the substrate. We also present a new design that is periodically laid out but have four specially oriented SRRs in each unit "super cell". The periodicity of this super cell is easier to design since it is much more economical to simulate than randomly oriented SRRs. The maximum absorption of the super cell design is 80%, which is much higher than the other designs with the single SRR orientation. The high energy absorption of the super cell design proves that orientation of SRRs within a unit cell, a "supercell" can be a very useful tuning factor.

  1. Computer-assisted selection of coplanar beam orientations in intensity-modulated radiation therapy*

    NASA Astrophysics Data System (ADS)

    Pugachev, A.; Xing, L.

    2001-09-01

    In intensity-modulated radiation therapy (IMRT), the incident beam orientations are often determined by a trial and error search. The conventional beam's-eye view (BEV) tool becomes less helpful in IMRT because it is frequently required that beams go through organs at risk (OARs) in order to achieve a compromise between the dosimetric objectives of the planning target volume (PTV) and the OARs. In this paper, we report a beam's-eye view dosimetrics (BEVD) technique to assist in the selection of beam orientations in IMRT. In our method, each beam portal is divided into a grid of beamlets. A score function is introduced to measure the `goodness' of each beamlet at a given gantry angle. The score is determined by the maximum PTV dose deliverable by the beamlet without exceeding the tolerance doses of the OARs and normal tissue located in the path of the beamlet. The overall score of the gantry angle is given by a sum of the scores of all beamlets. For a given patient, the score function is evaluated for each possible beam orientation. The directions with the highest scores are then selected as the candidates for beam placement. This procedure is similar to the BEV approach used in conventional radiation therapy, except that the evaluation by a human is replaced by a score function to take into account the intensity modulation. This technique allows one to select beam orientations without the excessive computing overhead of computer optimization of beam orientation. It also provides useful insight into the problem of selection of beam orientation and is especially valuable for complicated cases where the PTV is surrounded by several sensitive structures and where it is difficult to select a set of `good' beam orientations. Several two-dimensional (2D) model cases were used to test the proposed technique. The plans obtained using the BEVD-selected beam orientations were compared with the plans obtained using equiangular spaced beams. For all the model cases investigated

  2. The Use of Computer Vision Algorithms for Automatic Orientation of Terrestrial Laser Scanning Data

    NASA Astrophysics Data System (ADS)

    Markiewicz, Jakub Stefan

    2016-06-01

    The paper presents analysis of the orientation of terrestrial laser scanning (TLS) data. In the proposed data processing methodology, point clouds are considered as panoramic images enriched by the depth map. Computer vision (CV) algorithms are used for orientation, which are applied for testing the correctness of the detection of tie points and time of computations, and for assessing difficulties in their implementation. The BRISK, FASRT, MSER, SIFT, SURF, ASIFT and CenSurE algorithms are used to search for key-points. The source data are point clouds acquired using a Z+F 5006h terrestrial laser scanner on the ruins of Iłża Castle, Poland. Algorithms allowing combination of the photogrammetric and CV approaches are also presented.

  3. Challenges and Opportunities in Using Automatic Differentiation with Object-Oriented Toolkits for Scientific Computing

    SciTech Connect

    Hovland, P; Lee, S; McInnes, L; Norris, B; Smith, B

    2001-04-17

    The increased use of object-oriented toolkits in large-scale scientific simulation presents new opportunities and challenges for the use of automatic (or algorithmic) differentiation (AD) techniques, especially in the context of optimization. Because object-oriented toolkits use well-defined interfaces and data structures, there is potential for simplifying the AD process. Furthermore, derivative computation can be improved by exploiting high-level information about numerical and computational abstractions. However, challenges to the successful use of AD with these toolkits also exist. Among the greatest challenges is balancing the desire to limit the scope of the AD process with the desire to minimize the work required of a user. They discuss their experiences in integrating AD with the PETSc, PVODE, and TAO toolkits and the plans for future research and development in this area.

  4. Integrating clinical trial imaging data resources using service-oriented architecture and grid computing.

    PubMed

    El-Ghatta, Stefan Baumann; Cladé, Thierry; Snyder, Joshua C

    2010-12-01

    Clinical trials which use imaging typically require data management and workflow integration across several parties. We identify opportunities for all parties involved to realize benefits with a modular interoperability model based on service-oriented architecture and grid computing principles. We discuss middleware products for implementation of this model, and propose caGrid as an ideal candidate due to its healthcare focus; free, open source license; and mature developer tools and support.

  5. Integrating Clinical Trial Imaging Data Resources Using Service-Oriented Architecture and Grid Computing

    PubMed Central

    Cladé, Thierry; Snyder, Joshua C.

    2010-01-01

    Clinical trials which use imaging typically require data management and workflow integration across several parties. We identify opportunities for all parties involved to realize benefits with a modular interoperability model based on service-oriented architecture and grid computing principles. We discuss middleware products for implementation of this model, and propose caGrid as an ideal candidate due to its healthcare focus; free, open source license; and mature developer tools and support. PMID:20449775

  6. Analysis of resonance energy transfer in model membranes: role of orientational effects.

    PubMed

    Domanov, Yegor A; Gorbenko, Galina P

    2002-10-16

    The model of resonance energy transfer (RET) in membrane systems containing donors randomly distributed over two parallel planes separated by fixed distance and acceptors confined to a single plane is presented. Factors determining energy transfer rate are considered with special attention being given to the contribution from orientational heterogeneity of the donor emission and acceptor absorption transition dipoles. Analysis of simulated data suggests that RET in membranes, as compared to intramolecular energy transfer, is substantially less sensitive to the degree of reorientational freedom of chromophores due to averaging over multiple donor-acceptor pairs. The uncertainties in the distance estimation resulting from the unknown mutual orientation of the donor and acceptor are analyzed.

  7. Nuclear Energy Minicourse, Career Oriented Pre-Technical Physics.

    ERIC Educational Resources Information Center

    Dallas Independent School District, TX.

    This instructional guide, intended for student use, develops the concept of nuclear energy through a series of sequential activities. A technical development of the subject is pursued with examples stressing practical aspects of the concepts. Included in the minicourse are: (1) the rationale, (2) terminal behavioral objectives, (3) enabling…

  8. An Architecture and Supporting Environment of Service-Oriented Computing Based-On Context Awareness

    NASA Astrophysics Data System (ADS)

    Ma, Tianxiao; Wu, Gang; Huang, Jun

    Service-oriented computing (SOC) is emerging to be an important computing paradigm of the next future. Based on context awareness, this paper proposes an architecture of SOC. A definition of the context in open environments such as Internet is given, which is based on ontology. The paper also proposes a supporting environment for the context-aware SOC, which focus on services on-demand composition and context-awareness evolving. A reference implementation of the supporting environment based on OSGi[11] is given at last.

  9. Method for computing coupled-channels Gamow-state energies

    SciTech Connect

    He, G.; Fink, P.; Landau, R.H. )

    1989-09-01

    The bound states and resonances of a two-particle system occur at the complex energies for which the system's {ital T} matrix has poles. Presented is a more efficient method of computing these energies for symmetric potential interactions.

  10. The Hemodynamic Effects of Hemodialysis Needle Rotation and Orientation in an Idealized Computational Model.

    PubMed

    Fulker, David; Simmons, Anne; Kabir, Kaveh; Kark, Lauren; Barber, Tracie

    2016-02-01

    Maintaining the patency of vascular access is essential for performing efficient hemodialysis. Appropriate cannulation technique is critical in maintaining the integrity of vascular access. This study focused on analyzing the hemodynamic effect of needle rotation, which is performed to alleviate the pressure if the needle becomes attached to the blood vessel wall. The hemodynamic benefits (normal wall shear stress [WSS] and smooth flow with no oscillatory motion) of this technique are investigated in an idealized model of the cephalic vein in order to determine a needle position that will reduce conditions known to contribute to vascular access failure. A computational fluid dynamics study was conducted, with antegrade and retrograde orientations simulated on the arterial needle, whereas the venous needle is placed in the antegrade orientation. In every case, needle rotation offered no hemodynamic benefit in minimizing the conditions known to cause endothelial damage, a precursor to vascular access failure. Venous needle rotation reduced the maximum WSS by 30%. However, the WSS was above the range, which may damage the endothelial layer. The arterial needle in the antegrade orientation produced a large region of oscillatory shear, whereas a retrograde orientation produced a region of smooth flow in the vicinity of the needle with only a small region of oscillatory shear. The flow through the venous needle back eye was negligible, whereas the arterial needle back eye was more efficient in the retrograde orientation. Therefore, the venous needle should not be rotated, whereas the arterial needle may be rotated to alleviate pressure with consideration given to the orientation of the needle. Copyright © 2015 International Center for Artificial Organs and Transplantation and Wiley Periodicals, Inc.

  11. Fermilab Central Computing Facility: Energy conservation report and mechanical systems design optimization and cost analysis study

    SciTech Connect

    Krstulovich, S.F.

    1986-11-12

    This report is developed as part of the Fermilab Central Computing Facility Project Title II Design Documentation Update under the provisions of DOE Document 6430.1, Chapter XIII-21, Section 14, paragraph a. As such, it concentrates primarily on HVAC mechanical systems design optimization and cost analysis and should be considered as a supplement to the Title I Design Report date March 1986 wherein energy related issues are discussed pertaining to building envelope and orientation as well as electrical systems design.

  12. A Computational Model of In Vitro Angiogenesis based on Extracellular Matrix Fiber Orientation

    PubMed Central

    Edgar, Lowell T.; Sibole, Scott C.; Underwood, Clayton J.; Guilkey, James E.; Weiss, Jeffrey A.

    2012-01-01

    Recent interest in the process of vascularization within the biomedical community has motivated numerous new research efforts focusing on the process of angiogenesis. Although the role of chemical factors during angiogenesis has been well documented, the role of mechanical factors, such as the interaction between angiogenic vessels and the extracellular matrix, remain poorly understood. In vitro methods for studying angiogenesis exist, however measurements available using such techniques often suffer from limited spatial and temporal resolution. For this reason, computational models have been extensively employed to investigate various aspects of angiogenesis. This manuscript outlines the formulation and validation of a simple and robust computational model developed to accurately simulate angiogenesis based on length, branching, and orientation morphometrics collected from vascularized tissue constructs. Excellent agreement was observed between computational and experimental morphometric data over time. Computational predictions of microvessel orientation within an anisotropic matrix correlated well with experimental data. The accuracy of this modeling approach makes it a valuable platform for investigating the role of mechanical interactions during angiogenesis. PMID:22515707

  13. Analytic computation of average energy of neutrons inducing fission

    SciTech Connect

    Clark, Alexander Rich

    2016-08-12

    The objective of this report is to describe how I analytically computed the average energy of neutrons that induce fission in the bare BeRP ball. The motivation of this report is to resolve a discrepancy between the average energy computed via the FMULT and F4/FM cards in MCNP6 by comparison to the analytic results.

  14. Oriental approaches to masculine and feminine subtle energy principles.

    PubMed

    Telles, Shirley

    2005-04-01

    According to ancient Indian and Chinese texts the subtle energy (prana or chi) flows through several thousand anatomically indistinguishable channels or meridians (nadis). Three channels are especially important (ida, pingala, and sushumna). The ida and pingala channels correlate with left and right uninostril breathing, respectively. Like yin and yang, they are considered to represent the masculine and feminine principles present in all creation irrespective of sex. From this perspective these principles are assumed to be present simultaneously in persons of both sexes. This suggests that any sex-specific effects of uninostril breathing may be associated with sex-based physiological differences, not with 'masculine' and 'feminine' attributes of the channels (and the corresponding nostrils).

  15. It Takes a Village: Supporting Inquiry- and Equity-Oriented Computer Science Pedagogy through a Professional Learning Community

    ERIC Educational Resources Information Center

    Ryoo, Jean; Goode, Joanna; Margolis, Jane

    2015-01-01

    This article describes the importance that high school computer science teachers place on a teachers' professional learning community designed around an inquiry- and equity-oriented approach for broadening participation in computing. Using grounded theory to analyze four years of teacher surveys and interviews from the Exploring Computer Science…

  16. It Takes a Village: Supporting Inquiry- and Equity-Oriented Computer Science Pedagogy through a Professional Learning Community

    ERIC Educational Resources Information Center

    Ryoo, Jean; Goode, Joanna; Margolis, Jane

    2015-01-01

    This article describes the importance that high school computer science teachers place on a teachers' professional learning community designed around an inquiry- and equity-oriented approach for broadening participation in computing. Using grounded theory to analyze four years of teacher surveys and interviews from the Exploring Computer Science…

  17. Synthesis and energy applications of oriented metal oxide nanoporous films

    NASA Astrophysics Data System (ADS)

    Wu, Qingliu

    This dissertation mainly addresses the synthesis of well-ordered mesoporous titania thin films by dip coating with PEO-PPO-PEO triblock copolymer surfactant template P123. Because P123 is composed of poly(ethylene oxide) [PEO] and poly(propylene oxide) [PPO] blocks, concentrations of ingredients are adjusted to tune the films' wall thickness, pore size and mesophase. Structural changes are consistent with partitioning of species among PEO blocks, PPO blocks, and the PEO/PPO interface. Titanates localize near PEO and increase wall thickness (by 5 nm to 7 nm). Depending on aging temperature, PPG either swells the PPO cores (when it is hydrophobic) or introduces large (>200 nm) voids (when it is hydrophilic but phase separates during heating). 1-butanol localizes at the PEO/PPO interface to favor a 3D hexagonal mesostructure. In another approach, anodizing Ti foils yields vertically aligned titania nanotubes arrays with exceptional stabilities as anodes in lithium ion batteries; they maintain capacities of 130-230 mAhg-1 over 200 cycles. No microstructural changes are induced by battery cycling and good electrical contact is maintained. A diffusion induced stress model suggests that thin-walled nanotubes arrays should be stable under testing conditions, and that ordered hexagonal columnar pore arrays should have both high charge/discharge rates and low stress development. KEY WORDS: materials synthesis, porous, thin film, alternative energy, self-assembly

  18. Bringing Advanced Computational Techniques to Energy Research

    SciTech Connect

    Mitchell, Julie C

    2012-11-17

    Please find attached our final technical report for the BACTER Institute award. BACTER was created as a graduate and postdoctoral training program for the advancement of computational biology applied to questions of relevance to bioenergy research.

  19. Quantitatively identical orientation-dependent ionization energy and electron affinity of diindenoperylene

    SciTech Connect

    Han, W. N.; Yonezawa, K.; Makino, R.; Kato, K.; Hinderhofer, A.; Ueno, N.; Kera, S.; Murdey, R.; Shiraishi, R.; Yoshida, H.; Sato, N.

    2013-12-16

    Molecular orientation dependences of the ionization energy (IE) and the electron affinity (EA) of diindenoperylene (DIP) films were studied by using ultraviolet photoemission spectroscopy and inverse photoemission spectroscopy. The molecular orientation was controlled by preparing the DIP films on graphite and SiO{sub 2} substrates. The threshold IE and EA of DIP thin films were determined to be 5.81 and 3.53 eV for the film of flat-lying DIP orientation, respectively, and 5.38 and 3.13 eV for the film of standing DIP orientation, respectively. The result indicates that the IE and EA for the flat-lying film are larger by 0.4 eV and the frontier orbital states shift away from the vacuum level compared to the standing film. This rigid energy shift is ascribed to a surface-electrostatic potential produced by the intramolecular polar bond (>C{sup −}-H{sup +}) for standing orientation and π-electron tailing to vacuum for flat-lying orientation.

  20. Office of Fusion Energy computational review

    SciTech Connect

    Cohen, B.I.; Cohen, R.H.; Byers, J.A.

    1996-03-06

    The LLNL MFE Theory and Computations Program supports computational efforts in the following areas: (1) Magnetohydrodynamic equilibrium and stability; (2) Fluid and kinetic edge plasma simulation and modeling; (3) Kinetic and fluid core turbulent transport simulation; (4) Comprehensive tokamak modeling (CORSICA Project) - transport, MHD equilibrium and stability, edge physics, heating, turbulent transport, etc. and (5) Other: ECRH ray tracing, reflectometry, plasma processing. This report discusses algorithm and codes pertaining to these areas.

  1. Turning field size and its effects upon computer-simulated klinotactic orientation.

    PubMed

    Bornbusch, A H

    1984-03-07

    The turning field is defined in the context of klinotaxis as the angular region(s) into which an organism may direct itself at any point in time and space while orienting within a stimulus gradient. The turning field size determines the size distribution of turns an organism can make during klinotaxis. Changes in turning field size affect the efficiency of klinotactic source location as measured by computer simulations of ideal behaviors. The optimal field size lies between 90 and 150 degrees. Turning field size also affects the appearance of search paths made by organisms locating an attractant source. The significance of turning field size is discussed and the described klinotactic model is proposed as a predictive model for orientation research.

  2. An Object-oriented Computer Code for Aircraft Engine Weight Estimation

    NASA Technical Reports Server (NTRS)

    Tong, Michael T.; Naylor, Bret A.

    2008-01-01

    Reliable engine-weight estimation at the conceptual design stage is critical to the development of new aircraft engines. It helps to identify the best engine concept amongst several candidates. At NASA Glenn (GRC), the Weight Analysis of Turbine Engines (WATE) computer code, originally developed by Boeing Aircraft, has been used to estimate the engine weight of various conceptual engine designs. The code, written in FORTRAN, was originally developed for NASA in 1979. Since then, substantial improvements have been made to the code to improve the weight calculations for most of the engine components. Most recently, to improve the maintainability and extensibility of WATE, the FORTRAN code has been converted into an object-oriented version. The conversion was done within the NASA s NPSS (Numerical Propulsion System Simulation) framework. This enables WATE to interact seamlessly with the thermodynamic cycle model which provides component flow data such as airflows, temperatures, and pressures, etc. that are required for sizing the components and weight calculations. The tighter integration between the NPSS and WATE would greatly enhance system-level analysis and optimization capabilities. It also would facilitate the enhancement of the WATE code for next-generation aircraft and space propulsion systems. In this paper, the architecture of the object-oriented WATE code (or WATE++) is described. Both the FORTRAN and object-oriented versions of the code are employed to compute the dimensions and weight of a 300- passenger aircraft engine (GE90 class). Both versions of the code produce essentially identical results as should be the case. Keywords: NASA, aircraft engine, weight, object-oriented

  3. An Object-oriented Computer Code for Aircraft Engine Weight Estimation

    NASA Technical Reports Server (NTRS)

    Tong, Michael T.; Naylor, Bret A.

    2008-01-01

    Reliable engine-weight estimation at the conceptual design stage is critical to the development of new aircraft engines. It helps to identify the best engine concept amongst several candidates. At NASA Glenn (GRC), the Weight Analysis of Turbine Engines (WATE) computer code, originally developed by Boeing Aircraft, has been used to estimate the engine weight of various conceptual engine designs. The code, written in FORTRAN, was originally developed for NASA in 1979. Since then, substantial improvements have been made to the code to improve the weight calculations for most of the engine components. Most recently, to improve the maintainability and extensibility of WATE, the FORTRAN code has been converted into an object-oriented version. The conversion was done within the NASA s NPSS (Numerical Propulsion System Simulation) framework. This enables WATE to interact seamlessly with the thermodynamic cycle model which provides component flow data such as airflows, temperatures, and pressures, etc. that are required for sizing the components and weight calculations. The tighter integration between the NPSS and WATE would greatly enhance system-level analysis and optimization capabilities. It also would facilitate the enhancement of the WATE code for next-generation aircraft and space propulsion systems. In this paper, the architecture of the object-oriented WATE code (or WATE++) is described. Both the FORTRAN and object-oriented versions of the code are employed to compute the dimensions and weight of a 300- passenger aircraft engine (GE90 class). Both versions of the code produce essentially identical results as should be the case. Keywords: NASA, aircraft engine, weight, object-oriented

  4. Mechanisms for Orientation in Low Energy Ion Beam Assisted TiAlN Thin Film Growth

    NASA Astrophysics Data System (ADS)

    Aliotta, Paul V.

    The effects of off-normal ionized vapor bombardment on the orientation and structure of off-normal sputter deposited TiAlN thin films has been investigated with the goal of better understanding the mechanistic pathways in ion beam assisted thin film growth for better control of film properties during deposition. The effects of incident angle for ion bombardment has been investigated as a potential variable during deposition and a comprehensive comparison to current theories of thin film orientation development has been made. It is shown that for low levels of ion energies and rates, films develop (220) orientation with a near amorphous zone 1 (Z1) morphology for low ion incident angles. As the rates and energies of ions increases, (111) orientation and fibrous transition zone (ZT) morphology develops. It is also seen that as the angle of ion bombardment increases the threshold level for rates and energies of ions to cause (111) orientation and ZT morphologies is reduced. This change in orientation and morphology has been shown to change in-situ according to the level of ion bombardment making this transition a potential tool for developing microstructures within thin films. Commonly accepted theories of thin film orientation have been investigated with respect to the development of (111) orientation for low energy ion beam assisted deposition including surface energy reduction, thermal influences, strain energy reduction, ion channeling, and ion damage anisotropy though such mechanisms were not successful in describing the development of (111) orientation. Atomic subplantation, generally regarded as a mechanism for bond formation in diamond-like carbon films, has also been investigated as a potential mechanism for orientation development. By treating the interaction of ions with the depositing film as a collision between ion and surface atom, the transition from (220) to (111) orientation is found to occur when the average energy transferred per atom normal to the

  5. A Computational Study of How Orientation Bias in the Lateral Geniculate Nucleus Can Give Rise to Orientation Selectivity in Primary Visual Cortex

    PubMed Central

    Kuhlmann, Levin; Vidyasagar, Trichur R.

    2011-01-01

    Controversy remains about how orientation selectivity emerges in simple cells of the mammalian primary visual cortex. In this paper, we present a computational model of how the orientation-biased responses of cells in lateral geniculate nucleus (LGN) can contribute to the orientation selectivity in simple cells in cats. We propose that simple cells are excited by lateral geniculate fields with an orientation-bias and disynaptically inhibited by unoriented lateral geniculate fields (or biased fields pooled across orientations), both at approximately the same retinotopic co-ordinates. This interaction, combined with recurrent cortical excitation and inhibition, helps to create the sharp orientation tuning seen in simple cell responses. Along with describing orientation selectivity, the model also accounts for the spatial frequency and length–response functions in simple cells, in normal conditions as well as under the influence of the GABAA antagonist, bicuculline. In addition, the model captures the response properties of LGN and simple cells to simultaneous visual stimulation and electrical stimulation of the LGN. We show that the sharp selectivity for stimulus orientation seen in primary visual cortical cells can be achieved without the excitatory convergence of the LGN input cells with receptive fields along a line in visual space, which has been a core assumption in classical models of visual cortex. We have also simulated how the full range of orientations seen in the cortex can emerge from the activity among broadly tuned channels tuned to a limited number of optimum orientations, just as in the classical case of coding for color in trichromatic primates. PMID:22013414

  6. Metal-Mediated Affinity and Orientation Specificity in a Computationally Designed Protein Homodimer

    SciTech Connect

    Der, Bryan S.; Machius, Mischa; Miley, Michael J.; Mills, Jeffrey L.; Szyperski, Thomas; Kuhlman, Brian

    2015-10-15

    Computationally designing protein-protein interactions with high affinity and desired orientation is a challenging task. Incorporating metal-binding sites at the target interface may be one approach for increasing affinity and specifying the binding mode, thereby improving robustness of designed interactions for use as tools in basic research as well as in applications from biotechnology to medicine. Here we describe a Rosetta-based approach for the rational design of a protein monomer to form a zinc-mediated, symmetric homodimer. Our metal interface design, named MID1 (NESG target ID OR37), forms a tight dimer in the presence of zinc (MID1-zinc) with a dissociation constant <30 nM. Without zinc the dissociation constant is 4 {micro}M. The crystal structure of MID1-zinc shows good overall agreement with the computational model, but only three out of four designed histidines coordinate zinc. However, a histidine-to-glutamate point mutation resulted in four-coordination of zinc, and the resulting metal binding site and dimer orientation closely matches the computational model (C{alpha} rmsd = 1.4 {angstrom}).

  7. Computational Analysis of Energy Pooling to Harvest Low-Energy Solar Energy in Organic Photovoltaic Devices

    NASA Astrophysics Data System (ADS)

    Lacount, Michael; Shaheen, Sean; Rumbles, Garry; van de Lagemaat, Jao; Hu, Nan; Ostrowski, Dave; Lusk, Mark

    2014-03-01

    Current photovoltaic energy conversions do not typically utilize low energy sunlight absorption, leaving large sections of the solar spectrum untapped. It is possible, though, to absorb such radiation, generating low-energy excitons, and then pool them to create higher energy excitons, which can result in an increase in efficiency. Calculation of the rates at which such upconversion processes occur requires an accounting of all possible molecular quantum electrodynamics (QED) pathways. There are two paths associated with the upconversion. The cooperative mechanism involves a three-body interaction in which low energy excitons are transferred sequentially onto an acceptor molecule. The accretive pathway, requires that an exciton transfer its energy to a second exciton that subsequently transfers its energy to the acceptor molecule. We have computationally modeled both types of molecular QED obtaining rates using a combination of DFT and many-body Green function theory. The simulation platform is exercised by considering upconversion events associated with material composed of a high energy absorbing core of hexabenzocoronene (HBC) and low energy absorbing arms of oligothiophene. In addition, we make estimates for all competing processes in order to judge the relative efficiencies of these two processes.

  8. Energy--What to Do until the Computer Comes.

    ERIC Educational Resources Information Center

    Johnston, Archie B.

    Drawing from Tallahassee Community College's (TCC's) experiences with energy conservation, this paper offers suggestions for reducing energy costs through computer-controlled systems and other means. After stating the energy problems caused by TCC's multi-zone heating and cooling system, the paper discusses the five-step process by which TCC…

  9. Energy--What to Do until the Computer Comes.

    ERIC Educational Resources Information Center

    Johnston, Archie B.

    Drawing from Tallahassee Community College's (TCC's) experiences with energy conservation, this paper offers suggestions for reducing energy costs through computer-controlled systems and other means. After stating the energy problems caused by TCC's multi-zone heating and cooling system, the paper discusses the five-step process by which TCC…

  10. Development of a KSC test and flight engineering oriented computer language, Phase 1

    NASA Technical Reports Server (NTRS)

    Case, C. W.; Kinney, E. L.; Gyure, J.

    1970-01-01

    Ten, primarily test oriented, computer languages reviewed during the phase 1 study effort are described. Fifty characteristics of ATOLL, ATLAS, and CLASP are compared. Unique characteristics of the other languages, including deficiencies, problems, safeguards, and checking provisions are identified. Programming aids related to these languages are reported, and the conclusions resulting from this phase of the study are discussed. A glossary and bibliography are included. For the reports on phase 2 of the study, see N71-35027 and N71-35029.

  11. Teaching computer interfacing with virtual instruments in an object-oriented language.

    PubMed Central

    Gulotta, M

    1995-01-01

    LabVIEW is a graphic object-oriented computer language developed to facilitate hardware/software communication. LabVIEW is a complete computer language that can be used like Basic, FORTRAN, or C. In LabVIEW one creates virtual instruments that aesthetically look like real instruments but are controlled by sophisticated computer programs. There are several levels of data acquisition VIs that make it easy to control data flow, and many signal processing and analysis algorithms come with the software as premade VIs. In the classroom, the similarity between virtual and real instruments helps students understand how information is passed between the computer and attached instruments. The software may be used in the absence of hardware so that students can work at home as well as in the classroom. This article demonstrates how LabVIEW can be used to control data flow between computers and instruments, points out important features for signal processing and analysis, and shows how virtual instruments may be used in place of physical instrumentation. Applications of LabVIEW to the teaching laboratory are also discussed, and a plausible course outline is given. PMID:8580361

  12. Teaching computer interfacing with virtual instruments in an object-oriented language.

    PubMed

    Gulotta, M

    1995-11-01

    LabVIEW is a graphic object-oriented computer language developed to facilitate hardware/software communication. LabVIEW is a complete computer language that can be used like Basic, FORTRAN, or C. In LabVIEW one creates virtual instruments that aesthetically look like real instruments but are controlled by sophisticated computer programs. There are several levels of data acquisition VIs that make it easy to control data flow, and many signal processing and analysis algorithms come with the software as premade VIs. In the classroom, the similarity between virtual and real instruments helps students understand how information is passed between the computer and attached instruments. The software may be used in the absence of hardware so that students can work at home as well as in the classroom. This article demonstrates how LabVIEW can be used to control data flow between computers and instruments, points out important features for signal processing and analysis, and shows how virtual instruments may be used in place of physical instrumentation. Applications of LabVIEW to the teaching laboratory are also discussed, and a plausible course outline is given.

  13. Energy measurement using flow computers and chromatography

    SciTech Connect

    Beeson, J.

    1995-12-01

    Arkla Pipeline Group (APG), along with most transmission companies, went to electronic flow measurement (EFM) to: (1) Increase resolution and accuracy; (2) Real time correction of flow variables; (3) Increase speed in data retrieval; (4) Reduce capital expenditures; and (5) Reduce operation and maintenance expenditures Prior to EFM, mechanical seven day charts were used which yielded 800 pressure and differential pressure readings. EFM yields 1.2-million readings, a 1500 time improvement in resolution and additional flow representation. The total system accuracy of the EFM system is 0.25 % compared with 2 % for the chart system which gives APG improved accuracy. A typical APG electronic measurement system includes a microprocessor-based flow computer, a telemetry communications package, and a gas chromatograph. Live relative density (specific gravity), BTU, CO{sub 2}, and N{sub 2} are updated from the chromatograph to the flow computer every six minutes which provides accurate MMBTU computations. Because the gas contract length has changed from years to monthly and from a majority of direct sales to transports both Arkla and its customers wanted access to actual volumes on a much more timely basis than is allowed with charts. The new electronic system allows volumes and other system data to be retrieved continuously, if EFM is on Supervisory Control and Data Acquisition (SCADA) or daily if on dial up telephone. Previously because of chart integration, information was not available for four to six weeks. EFM costs much less than the combined costs of telemetry transmitters, pressure and differential pressure chart recorders, and temperature chart recorder which it replaces. APG will install this equipment on smaller volume stations at a customers expense. APG requires backup measurement on metering facilities this size. It could be another APG flow computer or chart recorder, or the other companies flow computer or chart recorder.

  14. Energy efficient computing exploiting the properties of light

    NASA Astrophysics Data System (ADS)

    Shamir, Joseph

    2013-09-01

    Significant reduction of energy dissipation in computing can be achieved by addressing the theoretical lower limit of energy consumption and replacing arrays of traditional Boolean logic gates by other methods of implementing logic operations. In particular, a slight modification of the concept of computing allows the incorporation of fundamentally lossless optical processes as part of the computing operation. While the introduced new concepts can be implemented electronically or by other means, using optics eliminates also energy dissipation involved in the translation of electric charges. A possible realization of the indicated concepts is based on directed logic networks composed of reversible optical logic gate arrays.

  15. Computational approaches to spatial orientation: from transfer functions to dynamic Bayesian inference.

    PubMed

    MacNeilage, Paul R; Ganesan, Narayan; Angelaki, Dora E

    2008-12-01

    Spatial orientation is the sense of body orientation and self-motion relative to the stationary environment, fundamental to normal waking behavior and control of everyday motor actions including eye movements, postural control, and locomotion. The brain achieves spatial orientation by integrating visual, vestibular, and somatosensory signals. Over the past years, considerable progress has been made toward understanding how these signals are processed by the brain using multiple computational approaches that include frequency domain analysis, the concept of internal models, observer theory, Bayesian theory, and Kalman filtering. Here we put these approaches in context by examining the specific questions that can be addressed by each technique and some of the scientific insights that have resulted. We conclude with a recent application of particle filtering, a probabilistic simulation technique that aims to generate the most likely state estimates by incorporating internal models of sensor dynamics and physical laws and noise associated with sensory processing as well as prior knowledge or experience. In this framework, priors for low angular velocity and linear acceleration can explain the phenomena of velocity storage and frequency segregation, both of which have been modeled previously using arbitrary low-pass filtering. How Kalman and particle filters may be implemented by the brain is an emerging field. Unlike past neurophysiological research that has aimed to characterize mean responses of single neurons, investigations of dynamic Bayesian inference should attempt to characterize population activities that constitute probabilistic representations of sensory and prior information.

  16. The Energy Computation Paradox and ab initio Protein Folding

    PubMed Central

    Faver, John C.; Benson, Mark L.; He, Xiao; Roberts, Benjamin P.; Wang, Bing; Marshall, Michael S.; Sherrill, C. David; Merz, Kenneth M.

    2011-01-01

    The routine prediction of three-dimensional protein structure from sequence remains a challenge in computational biochemistry. It has been intuited that calculated energies from physics-based scoring functions are able to distinguish native from nonnative folds based on previous performance with small proteins and that conformational sampling is the fundamental bottleneck to successful folding. We demonstrate that as protein size increases, errors in the computed energies become a significant problem. We show, by using error probability density functions, that physics-based scores contain significant systematic and random errors relative to accurate reference energies. These errors propagate throughout an entire protein and distort its energy landscape to such an extent that modern scoring functions should have little chance of success in finding the free energy minima of large proteins. Nonetheless, by understanding errors in physics-based score functions, they can be reduced in a post-hoc manner, improving accuracy in energy computation and fold discrimination. PMID:21541343

  17. Computational approaches for RNA energy parameter estimation

    PubMed Central

    Andronescu, Mirela; Condon, Anne; Hoos, Holger H.; Mathews, David H.; Murphy, Kevin P.

    2010-01-01

    Methods for efficient and accurate prediction of RNA structure are increasingly valuable, given the current rapid advances in understanding the diverse functions of RNA molecules in the cell. To enhance the accuracy of secondary structure predictions, we developed and refined optimization techniques for the estimation of energy parameters. We build on two previous approaches to RNA free-energy parameter estimation: (1) the Constraint Generation (CG) method, which iteratively generates constraints that enforce known structures to have energies lower than other structures for the same molecule; and (2) the Boltzmann Likelihood (BL) method, which infers a set of RNA free-energy parameters that maximize the conditional likelihood of a set of reference RNA structures. Here, we extend these approaches in two main ways: We propose (1) a max-margin extension of CG, and (2) a novel linear Gaussian Bayesian network that models feature relationships, which effectively makes use of sparse data by sharing statistical strength between parameters. We obtain significant improvements in the accuracy of RNA minimum free-energy pseudoknot-free secondary structure prediction when measured on a comprehensive set of 2518 RNA molecules with reference structures. Our parameters can be used in conjunction with software that predicts RNA secondary structures, RNA hybridization, or ensembles of structures. Our data, software, results, and parameter sets in various formats are freely available at http://www.cs.ubc.ca/labs/beta/Projects/RNA-Params. PMID:20940338

  18. Problem-Oriented Simulation Packages and Computational Infrastructure for Numerical Studies of Powerful Gyrotrons

    NASA Astrophysics Data System (ADS)

    Damyanova, M.; Sabchevski, S.; Zhelyazkov, I.; Vasileva, E.; Balabanova, E.; Dankov, P.; Malinov, P.

    2016-05-01

    Powerful gyrotrons are necessary as sources of strong microwaves for electron cyclotron resonance heating (ECRH) and electron cyclotron current drive (ECCD) of magnetically confined plasmas in various reactors (most notably ITER) for controlled thermonuclear fusion. Adequate physical models and efficient problem-oriented software packages are essential tools for numerical studies, analysis, optimization and computer-aided design (CAD) of such high-performance gyrotrons operating in a CW mode and delivering output power of the order of 1-2 MW. In this report we present the current status of our simulation tools (physical models, numerical codes, pre- and post-processing programs, etc.) as well as the computational infrastructure on which they are being developed, maintained and executed.

  19. VLab: A Service Oriented Architecture for Distributed First Principles Materials Computations

    NASA Astrophysics Data System (ADS)

    da Silva, Cesar; da Silveira, Pedro; Wentzcovitch, Renata; Pierce, Marlon; Erlebacher, Gordon

    2008-03-01

    We present an overview of VLab, a system developed to handle execution of extensive workflows generated by first principles computations of thermoelastic properties of minerals. The multiplicity (10^2-3) of tasks derives from sampling of parameter space with variables such as pressure, temperature, strain, composition, etc. We review the algorithms of physical importance that define the system's requirements, its underlying service oriented architecture (SOA), and metadata. The system architecture emerges naturally. The SOA is a collection of web-services providing access to distributed computing nodes, workflow control, and monitoring services, and providing data analysis tools, visualization services, data bases, and authentication services. A usage view diagram is described. We also show snapshots taken from the actual operational procedure in VLab.

  20. VLab: a service oriented architecture for first principles computations of planetary materials properties

    NASA Astrophysics Data System (ADS)

    da Silva, C. R.; da Silveira, P.; Wentzcovitch, R. M.; Pierce, M.; Erlebacher, G.

    2007-12-01

    We present an overview of the VLab, a system developed to handle execution of extensive workflows generated by first principles computations of thermoelastic properties of minerals. The multiplicity (102-3) of tasks derives from sampling of parameter space with variables such as pressure, temperature, strain, composition, etc. We review the algorithms of physical importance that define the system's requirements, its underlying service oriented architecture (SOA), and metadata. The system architecture emerges naturally. The SOA is a collection of web-services providing access to distributed computing nodes, controlling workflow execution, monitoring services, and providing data analyses tools, visualization services, data bases, and authentication services. A usage view diagram is described. We also show snapshots taken from the actual operational procedure in VLab. Research supported by NSF/ITR (VLab)

  1. An overview of energy efficiency techniques in cluster computing systems

    SciTech Connect

    Valentini, Giorgio Luigi; Lassonde, Walter; Khan, Samee Ullah; Min-Allah, Nasro; Madani, Sajjad A.; Li, Juan; Zhang, Limin; Wang, Lizhe; Ghani, Nasir; Kolodziej, Joanna; Li, Hongxiang; Zomaya, Albert Y.; Xu, Cheng-Zhong; Balaji, Pavan; Vishnu, Abhinav; Pinel, Fredric; Pecero, Johnatan E.; Kliazovich, Dzmitry; Bouvry, Pascal

    2011-09-10

    Two major constraints demand more consideration for energy efficiency in cluster computing: (a) operational costs, and (b) system reliability. Increasing energy efficiency in cluster systems will reduce energy consumption, excess heat, lower operational costs, and improve system reliability. Based on the energy-power relationship, and the fact that energy consumption can be reduced with strategic power management, we focus in this survey on the characteristic of two main power management technologies: (a) static power management (SPM) systems that utilize low-power components to save the energy, and (b) dynamic power management (DPM) systems that utilize software and power-scalable components to optimize the energy consumption. We present the current state of the art in both of the SPM and DPM techniques, citing representative examples. The survey is concluded with a brief discussion and some assumptions about the possible future directions that could be explored to improve the energy efficiency in cluster computing.

  2. An Application of the Market-Oriented Programming to Energy Trading Decision Method in Distributed Energy Management Systems

    NASA Astrophysics Data System (ADS)

    Yakire, Koji; Miyamoto, Toshiyuki; Kumagai, Sadatoshi; Mori, Kazuyuki; Kitamura, Shoichi; Yamamoto, Takaya

    A control of CO2 emissions which is the main factor of global warming is one of the most important problems in the 21st century about preservation of earth environment. Therefore, efficient supply and use of energy are indispensable. We have proposed distributed energy management systems (DEMSs), where we are to obtain optimal plans that minimize both of costs and CO2 emissions through electrical and thermal energy trading. A DEMS consists of the plural entities that seek their own economic profits. In this paper, we propose a trading method that gives competitive equilibrium resource distribution by applying the market-oriented programming (MOP) to DEMSs.

  3. Surface-Energy-Anisotropy-Induced Orientation Effects on RayleighInstabilities in Sapphire

    SciTech Connect

    Santala, Melissa; Glaeser, Andreas M.

    2006-01-01

    Arrays of controlled-geometry, semi-infinite pore channels of systematically varied crystallographic orientation were introduced into undoped m-plane (10{bar 1}0) sapphire substrates using microfabrication techniques and ion-beam etching and subsequently internalized by solid-state diffusion bonding. A series of anneals at 1700 C caused the breakup of these channels into discrete pores via Rayleigh instabilities. In all cases, channels broke up with a characteristic wavelength larger than that expected for a material with isotropic surface energy, reflecting stabilization effects due to surface-energy anisotropy. The breakup wavelength and the time required for complete breakup varied significantly with channel orientation. For most orientations, the instability wavelength for channels of radius R was in the range of 13.2R-25R, and complete breakup occurred within 2-10 h. To first order, the anneal times for complete breakup scale with the square of the breakup wavelength. Channels oriented along a <11{bar 2}0> direction had a wavelength of {approx} 139R, and required 468 h for complete breakup. Cross-sectional analysis of channels oriented along a <11{bar 2}0> direction showed the channel to be completely bounded by stable c(0001), r{l_brace}{bar 1}012{r_brace}, and s{l_brace}10{bar 1}1{r_brace} facets.

  4. Computational Approaches for Understanding Energy Metabolism

    PubMed Central

    Shestov, Alexander A; Barker, Brandon; Gu, Zhenglong; Locasale, Jason W

    2013-01-01

    There has been a surge of interest in understanding the regulation of metabolic networks involved in disease in recent years. Quantitative models are increasingly being used to i nterrogate the metabolic pathways that are contained within this complex disease biology. At the core of this effort is the mathematical modeling of central carbon metabolism involving glycolysis and the citric acid cycle (referred to as energy metabolism). Here we discuss several approaches used to quantitatively model metabolic pathways relating to energy metabolism and discuss their formalisms, successes, and limitations. PMID:23897661

  5. The computational fluid dynamics study of orientation effects of oar-blade.

    PubMed

    Laurent, Alexandra; Rouard, Annie; Mantha, Vishveshwar R; Marinho, Daniel A; Silva, Antonio J; Rouboa, Abel I

    2013-02-01

    The distribution of pressure coefficient formed when the fluid contacts with the kayak oar blade is not been studied extensively. The CFD technique was employed to calculate pressure coefficient distribution on the front and rear faces of oar blade resulting from the numerical resolution equations of the flow around the oar blade in the steady flow conditions (4 m/s) for three angular orientations of the oar (45°, 90°, 135°) with main flow. A three-dimensional (3D) geometric model of oar blade was modeled and the k-ε turbulent model was applied to compute the flow around the oar. The main results reported that, under steady state flow conditions, the drag coefficient (Cd = 2.01 for 4 m/s) at 90° orientation has the similar evolution for the different oar blade orientation to the direction of the flow. This is valid when the orientation of the blade is perpendicular to the direction of the flow. Results indicated that the angle of oar strongly influenced the Cd with maximum values for 90° angle of the oar. Moreover, the distribution of the pressure is different for the internal and external edges depending upon oar angle. Finally, the difference of negative pressure coefficient Cp in the rear side and the positive Cp in the front side, contributes toward propulsive force. The results indicate that CFD can be considered an interesting new approach for pressure coefficient calculation on kayak oar blade. The CFD approach could be a useful tool to evaluate the effects of different blade designs on the oar forces and consequently on the boat propulsion contributing toward the design improvement in future oar models. The dependence of variation of pressure coefficient on the angular position of oar with respect to flow direction gives valuable dynamic information, which can be used during training for kayak competition.

  6. Computer Profile of School Facilities Energy Consumption.

    ERIC Educational Resources Information Center

    Oswalt, Felix E.

    This document outlines a computerized management tool designed to enable building managers to identify energy consumption as related to types and uses of school facilities for the purpose of evaluating and managing the operation, maintenance, modification, and planning of new facilities. Specifically, it is expected that the statistics generated…

  7. Computer Review Can Cut HVAC Energy Use

    ERIC Educational Resources Information Center

    McClure, Charles J. R.

    1974-01-01

    A computerized review of construction bidding documents, usually done by a consulting engineer, can reveal how much money it will cost to operate various alternative types of HVAC equipment over a school's lifetime. The review should include a computerized load calculation, energy systems flow diagram, control system analysis, and a computerized…

  8. Computer Review Can Cut HVAC Energy Use

    ERIC Educational Resources Information Center

    McClure, Charles J. R.

    1974-01-01

    A computerized review of construction bidding documents, usually done by a consulting engineer, can reveal how much money it will cost to operate various alternative types of HVAC equipment over a school's lifetime. The review should include a computerized load calculation, energy systems flow diagram, control system analysis, and a computerized…

  9. An Object-Oriented Computer Code for Aircraft Engine Weight Estimation

    NASA Technical Reports Server (NTRS)

    Tong, Michael T.; Naylor, Bret A.

    2009-01-01

    Reliable engine-weight estimation at the conceptual design stage is critical to the development of new aircraft engines. It helps to identify the best engine concept amongst several candidates. At NASA Glenn Research Center (GRC), the Weight Analysis of Turbine Engines (WATE) computer code, originally developed by Boeing Aircraft, has been used to estimate the engine weight of various conceptual engine designs. The code, written in FORTRAN, was originally developed for NASA in 1979. Since then, substantial improvements have been made to the code to improve the weight calculations for most of the engine components. Most recently, to improve the maintainability and extensibility of WATE, the FORTRAN code has been converted into an object-oriented version. The conversion was done within the NASA's NPSS (Numerical Propulsion System Simulation) framework. This enables WATE to interact seamlessly with the thermodynamic cycle model which provides component flow data such as airflows, temperatures, and pressures, etc., that are required for sizing the components and weight calculations. The tighter integration between the NPSS and WATE would greatly enhance system-level analysis and optimization capabilities. It also would facilitate the enhancement of the WATE code for next-generation aircraft and space propulsion systems. In this paper, the architecture of the object-oriented WATE code (or WATE++) is described. Both the FORTRAN and object-oriented versions of the code are employed to compute the dimensions and weight of a 300-passenger aircraft engine (GE90 class). Both versions of the code produce essentially identical results as should be the case.

  10. Stress and performance: do service orientation and emotional energy moderate the relationship?

    PubMed

    Smith, Michael R; Rasmussen, Jennifer L; Mills, Maura J; Wefald, Andrew J; Downey, Ronald G

    2012-01-01

    The current study examines the moderating effect of customer service orientation and emotional energy on the stress-performance relationship for 681 U.S. casual dining restaurant employees. Customer service orientation was hypothesized to moderate the stress-performance relationship for Front-of-House (FOH) workers. Emotional energy was hypothesized to moderate stress-performance for Back-of-House (BOH) workers. Contrary to expectations, customer service orientation failed to moderate the effects of stress on performance for FOH employees, but the results supported that customer service orientation is likely a mediator of the relationship. However, the hypothesis was supported for BOH workers; emotional energy was found to moderate stress performance for these employees. This finding suggests that during times of high stress, meaningful, warm, and empathetic relationships are likely to impact BOH workers' ability to maintain performance. These findings have real-world implications in organizational practice, including highlighting the importance of developing positive and meaningful social interactions among workers and facilitating appropriate person-job fits. Doing so is likely to help in alleviating worker stress and is also likely to encourage worker performance.

  11. Computed potential energy surfaces for chemical reactions

    NASA Technical Reports Server (NTRS)

    Walch, Stephen P.

    1990-01-01

    The objective was to obtain accurate potential energy surfaces (PES's) for a number of reactions which are important in the H/N/O combustion process. The interest in this is centered around the design of the SCRAM jet engine for the National Aerospace Plane (NASP), which was envisioned as an air-breathing hydrogen-burning vehicle capable of reaching velocities as large as Mach 25. Preliminary studies indicated that the supersonic flow in the combustor region of the scram jet engine required accurate reaction rate data for reactions in the H/N/O system, some of which was not readily available from experiment. The most important class of combustion reactions from the standpoint of the NASP project are radical recombinaton reactions, since these reactions result in most of the heat release in the combustion process. Theoretical characterizations of the potential energy surfaces for these reactions are presented and discussed.

  12. A SUGGESTED CURRICULUM GUIDE FOR ELECTRO-MECHANICAL TECHNOLOGY ORIENTED SPECIFICALLY TO THE COMPUTER AND BUSINESS MACHINE FIELDS. INTERIM REPORT.

    ERIC Educational Resources Information Center

    LESCARBEAU, ROLAND F.; AND OTHERS

    A SUGGESTED POST-SECONDARY CURRICULUM GUIDE FOR ELECTRO-MECHANICAL TECHNOLOGY ORIENTED SPECIFICALLY TO THE COMPUTER AND BUSINESS MACHINE FIELDS WAS DEVELOPED BY A GROUP OF COOPERATING INSTITUTIONS, NOW INCORPORATED AS TECHNICAL EDUCATION CONSORTIUM, INCORPORATED. SPECIFIC NEEDS OF THE COMPUTER AND BUSINESS MACHINE INDUSTRY WERE DETERMINED FROM…

  13. A SUGGESTED CURRICULUM GUIDE FOR ELECTRO-MECHANICAL TECHNOLOGY ORIENTED SPECIFICALLY TO THE COMPUTER AND BUSINESS MACHINE FIELDS. INTERIM REPORT.

    ERIC Educational Resources Information Center

    LESCARBEAU, ROLAND F.; AND OTHERS

    A SUGGESTED POST-SECONDARY CURRICULUM GUIDE FOR ELECTRO-MECHANICAL TECHNOLOGY ORIENTED SPECIFICALLY TO THE COMPUTER AND BUSINESS MACHINE FIELDS WAS DEVELOPED BY A GROUP OF COOPERATING INSTITUTIONS, NOW INCORPORATED AS TECHNICAL EDUCATION CONSORTIUM, INCORPORATED. SPECIFIC NEEDS OF THE COMPUTER AND BUSINESS MACHINE INDUSTRY WERE DETERMINED FROM…

  14. Surface chemical reactions induced by well-controlled molecular beams: translational energy and molecular orientation control.

    PubMed

    Okada, Michio

    2010-07-07

    I review our recent studies of chemical reactions on single-crystalline Cu and Si surfaces induced by hyperthermal oxygen molecular beams and by oriented molecular beams, respectively. Studies of oxide formation on Cu induced by hyperthermal molecular beams suggest that the translational energy of the incident molecules plays a significant role. The use of hyperthermal molecular beams enables us to open up new chemical reaction paths, and to develop new methods for the fabrication of thin films. Oriented molecular beams also demonstrate the possibility for controlling surface chemical reactions by varying the orientation of the incident molecules. The steric effects found on Si surfaces hint at new ways of achieving material fabrication on Si surfaces. Controlling the initial conditions of incoming molecules is a powerful tool for creating new materials on surfaces with well-controlled chemical reactions. © 2010 IOP Publishing Ltd

  15. Computer simulation allows goal-oriented mechanical ventilation in acute respiratory distress syndrome

    PubMed Central

    Uttman, Leif; Ögren, Helena; Niklason, Lisbet; Drefeldt, Björn; Jonson, Björn

    2007-01-01

    Introduction To prevent further lung damage in patients with acute respiratory distress syndrome (ARDS), it is important to avoid overdistension and cyclic opening and closing of atelectatic alveoli. Previous studies have demonstrated protective effects of using low tidal volume (VT), moderate positive end-expiratory pressure and low airway pressure. Aspiration of dead space (ASPIDS) allows a reduction in VT by eliminating dead space in the tracheal tube and tubing. We hypothesized that, by applying goal-orientated ventilation based on iterative computer simulation, VT can be reduced at high respiratory rate and much further reduced during ASPIDS without compromising gas exchange or causing high airway pressure. Methods ARDS was induced in eight pigs by surfactant perturbation and ventilator-induced lung injury. Ventilator resetting guided by computer simulation was then performed, aiming at minimal VT, plateau pressure 30 cmH2O and isocapnia, first by only increasing respiratory rate and then by using ASPIDS as well. Results VT decreased from 7.2 ± 0.5 ml/kg to 6.6 ± 0.5 ml/kg as respiratory rate increased from 40 to 64 ± 6 breaths/min, and to 4.0 ± 0.4 ml/kg when ASPIDS was used at 80 ± 6 breaths/min. Measured values of arterial carbon dioxide tension were close to predicted values. Without ASPIDS, total positive end-expiratory pressure and plateau pressure were slightly higher than predicted, and with ASPIDS they were lower than predicted. Conclusion In principle, computer simulation may be used in goal-oriented ventilation in ARDS. Further studies are needed to investigate potential benefits and limitations over extended study periods. PMID:17352801

  16. National Energy Research Scientific Computing Center (NERSC): Advancing the frontiers of computational science and technology

    SciTech Connect

    Hules, J.

    1996-11-01

    National Energy Research Scientific Computing Center (NERSC) provides researchers with high-performance computing tools to tackle science`s biggest and most challenging problems. Founded in 1974 by DOE/ER, the Controlled Thermonuclear Research Computer Center was the first unclassified supercomputer center and was the model for those that followed. Over the years the center`s name was changed to the National Magnetic Fusion Energy Computer Center and then to NERSC; it was relocated to LBNL. NERSC, one of the largest unclassified scientific computing resources in the world, is the principal provider of general-purpose computing services to DOE/ER programs: Magnetic Fusion Energy, High Energy and Nuclear Physics, Basic Energy Sciences, Health and Environmental Research, and the Office of Computational and Technology Research. NERSC users are a diverse community located throughout US and in several foreign countries. This brochure describes: the NERSC advantage, its computational resources and services, future technologies, scientific resources, and computational science of scale (interdisciplinary research over a decade or longer; examples: combustion in engines, waste management chemistry, global climate change modeling).

  17. EQUILIBRIUM AND NONEQUILIBRIUM FOUNDATIONS OF FREE ENERGY COMPUTATIONAL METHODS

    SciTech Connect

    C. JARZYNSKI

    2001-03-01

    Statistical mechanics provides a rigorous framework for the numerical estimation of free energy differences in complex systems such as biomolecules. This paper presents a brief review of the statistical mechanical identities underlying a number of techniques for computing free energy differences. Both equilibrium and nonequilibrium methods are covered.

  18. Asymmetric energy flow in liquid alkylbenzenes: A computational study

    SciTech Connect

    Leitner, David M.; Pandey, Hari Datt

    2015-10-14

    Ultrafast IR-Raman experiments on substituted benzenes [B. C. Pein et al., J. Phys. Chem. B 117, 10898–10904 (2013)] reveal that energy can flow more efficiently in one direction along a molecule than in others. We carry out a computational study of energy flow in the three alkyl benzenes, toluene, isopropylbenzene, and t-butylbenzene, studied in these experiments, and find an asymmetry in the flow of vibrational energy between the two chemical groups of the molecule due to quantum mechanical vibrational relaxation bottlenecks, which give rise to a preferred direction of energy flow. We compare energy flow computed for all modes of the three alkylbenzenes over the relaxation time into the liquid with energy flow through the subset of modes monitored in the time-resolved Raman experiments and find qualitatively similar results when using the subset compared to all the modes.

  19. Computed potential energy surfaces for chemical reactions

    NASA Technical Reports Server (NTRS)

    Walch, Stephen P.; Levin, Eugene

    1993-01-01

    A new global potential energy surface (PES) is being generated for O(P-3) + H2 yields OH + H. This surface is being fit using the rotated Morse oscillator method, which was used to fit the previous POL-CI surface. The new surface is expected to be more accurate and also includes a much more complete sampling of bent geometries. A new study has been undertaken of the reaction N + O2 yields NO + O. The new studies have focused on the region of the surface near a possible minimum corresponding to the peroxy form of NOO. A large portion of the PES for this second reaction has been mapped out. Since state to state cross sections for the reaction are important in the chemistry of high temperature air, these studies will probably be extended to permit generation of a new global potential for reaction.

  20. Memory device for two-dimensional radiant energy array computers

    NASA Technical Reports Server (NTRS)

    Schaefer, D. H.; Strong, J. P., III (Inventor)

    1977-01-01

    A memory device for two dimensional radiant energy array computers was developed, in which the memory device stores digital information in an input array of radiant energy digital signals that are characterized by ordered rows and columns. The memory device contains a radiant energy logic storing device having a pair of input surface locations for receiving a pair of separate radiant energy digital signal arrays and an output surface location adapted to transmit a radiant energy digital signal array. A regenerative feedback device that couples one of the input surface locations to the output surface location in a manner for causing regenerative feedback is also included

  1. High energy charged particle optics computer programs

    SciTech Connect

    Carey, D.C.

    1980-09-01

    The computer programs TRANSPORT and TURTLE are described, with special emphasis on recent developments. TRANSPORT is a general matrix evaluation and fitting program. First and second-order transfer matrix elements, including those contributing to time-of-flight differences can be evaluated. Matrix elements of both orders can be fit, separately or simultaneously. Floor coordinates of the beam line may be calculated and included in any fits. Tables of results of misalignments, including effects of bilinear terms can be produced. Fringe fields and pole face rotation angles of bending magnets may be included and also adjusted automatically during the fitting process to produce rectangular magnets. A great variety of output options are available. TURTLE is a Monte Carlo program used to simulate beam line performance. It includes second-order terms and aperture constraints. Replacable subroutines allow an unliminated variety of input beam distributions, scattering algorithms, variables which can be histogrammed, and aperture shapes. Histograms of beam loss can also be produced. Rectangular zero-gradient bending magnets with proper circular trajectories, sagitta offsets, pole face rotation angles, and aperture constraints can be included. The effect of multiple components of quadrupoles up to 40 poles can be evaluated.

  2. Dual-Energy Computed Tomography in Genitourinary Imaging.

    PubMed

    Mileto, Achille; Marin, Daniele

    2017-03-01

    Reignited by innovations in scanner engineering and software design, dual-energy computed tomography (CT) has come back into the clinical radiology arena in the last decade. Possibilities for noninvasive in vivo characterization of genitourinary disease, especially for renal stones and renal masses, have become the pinnacle offerings of dual-energy CT for body imaging in clinical practice. This article renders a state-of-the-art review on clinical applications of dual-energy CT in genitourinary imaging.

  3. Computing local edge probability in natural scenes from a population of oriented simple cells

    PubMed Central

    Ramachandra, Chaithanya A.; Mel, Bartlett W.

    2013-01-01

    A key computation in visual cortex is the extraction of object contours, where the first stage of processing is commonly attributed to V1 simple cells. The standard model of a simple cell—an oriented linear filter followed by a divisive normalization—fits a wide variety of physiological data, but is a poor performing local edge detector when applied to natural images. The brain's ability to finely discriminate edges from nonedges therefore likely depends on information encoded by local simple cell populations. To gain insight into the corresponding decoding problem, we used Bayes's rule to calculate edge probability at a given location/orientation in an image based on a surrounding filter population. Beginning with a set of ∼ 100 filters, we culled out a subset that were maximally informative about edges, and minimally correlated to allow factorization of the joint on- and off-edge likelihood functions. Key features of our approach include a new, efficient method for ground-truth edge labeling, an emphasis on achieving filter independence, including a focus on filters in the region orthogonal rather than tangential to an edge, and the use of a customized parametric model to represent the individual filter likelihood functions. The resulting population-based edge detector has zero parameters, calculates edge probability based on a sum of surrounding filter influences, is much more sharply tuned than the underlying linear filters, and effectively captures fine-scale edge structure in natural scenes. Our findings predict nonmonotonic interactions between cells in visual cortex, wherein a cell may for certain stimuli excite and for other stimuli inhibit the same neighboring cell, depending on the two cells' relative offsets in position and orientation, and their relative activation levels. PMID:24381295

  4. Secondary iris recognition method based on local energy-orientation feature

    NASA Astrophysics Data System (ADS)

    Huo, Guang; Liu, Yuanning; Zhu, Xiaodong; Dong, Hongxing

    2015-01-01

    This paper proposes a secondary iris recognition based on local features. The application of the energy-orientation feature (EOF) by two-dimensional Gabor filter to the extraction of the iris goes before the first recognition by the threshold of similarity, which sets the whole iris database into two categories-a correctly recognized class and a class to be recognized. Therefore, the former are accepted and the latter are transformed by histogram to achieve an energy-orientation histogram feature (EOHF), which is followed by a second recognition with the chi-square distance. The experiment has proved that the proposed method, because of its higher correct recognition rate, could be designated as the most efficient and effective among its companion studies in iris recognition algorithms.

  5. A computational fluid dynamics study of propulsion due to the orientation effects of swimmer's hand.

    PubMed

    Bilinauskaite, Milda; Mantha, Vishveshwar R; Rouboa, Abel I; Ziliukas, Pranas; Silva, António J

    2013-12-01

    The aim of the article is to determine the hydrodynamic characteristics of a swimmer's scanned hand model for various possible combinations of both the angle of attack and the sweepback angle, simulating separate underwater arm stroke phases of front crawl swimming. An actual swimmer's hand with thumb adducted was scanned using an Artec L 3D scanner. ANSYS Fluent code was applied for carrying out steady-state computational fluid dynamics (CFD) analysis. The hand model was positioned in nine different positions corresponding to the swimmer's hand orientations (angle of attack and sweepback angle) and velocities observed during the underwater hand stroke of front crawl. Hydrodynamic forces and coefficients were calculated. Results showed significantly higher drag coefficient values in the pull phase, when compared with previous studies under a steady-state flow condition. The mean value of the ratio of drag and lift coefficients was 2.67 ± 2.3 in underwater phases. The mean value of the ratio of drag and lift forces was 2.73 ± 2.4 in underwater phases. Moreover, hydrodynamic coefficients were not almost constant throughout different flow velocities, and variation was observed for different hand positions corresponding to different stroke phases. The current study suggests that the realistic variation of both the orientation angles influenced higher values of drag, lift and resultant coefficients and forces.

  6. Layer-oriented computer-generated holograms for three-dimensional display

    NASA Astrophysics Data System (ADS)

    Cao, Liangcai; Zhao, Yan; Zhang, Hao; Zong, Song; Kong, Dezhao; Jin, Guofan

    2016-09-01

    Depth cues and full-parallax are crucial issues in the calculation of computer-generated holograms (CGHs) for perfect holographic three-dimensional (3-D) display. In order to accelerate the speed of generating CGHs and improve the display quality, three layer-oriented methods are investigated in this paper. The first method is based on angularspectrum, which can provide accurate depth cues. The second method is based on inverse Fresnel diffraction layered holographic stereogram to provide accurate depth information as well as correct occlusion effect. The third method is proposed to generate zoomable 3-D CGHs using layer-based shifted Fresnel diffraction. Numerical simulations and optical experiments have demonstrated that the proposed methods can reconstruct quality 3-D images.

  7. Object-oriented analysis and design: a methodology for modeling the computer-based patient record.

    PubMed

    Egyhazy, C J; Eyestone, S M; Martino, J; Hodgson, C L

    1998-08-01

    The article highlights the importance of an object-oriented analysis and design (OOAD) methodology for the computer-based patient record (CPR) in the military environment. Many OOAD methodologies do not adequately scale up, allow for efficient reuse of their products, or accommodate legacy systems. A methodology that addresses these issues is formulated and used to demonstrate its applicability in a large-scale health care service system. During a period of 6 months, a team of object modelers and domain experts formulated an OOAD methodology tailored to the Department of Defense Military Health System and used it to produce components of an object model for simple order processing. This methodology and the lessons learned during its implementation are described. This approach is necessary to achieve broad interoperability among heterogeneous automated information systems.

  8. Computer simulated building energy consumption for verification of energy conservation measures in network facilities

    NASA Technical Reports Server (NTRS)

    Plankey, B.

    1981-01-01

    A computer program called ECPVER (Energy Consumption Program - Verification) was developed to simulate all energy loads for any number of buildings. The program computes simulated daily, monthly, and yearly energy consumption which can be compared with actual meter readings for the same time period. Such comparison can lead to validation of the model under a variety of conditions, which allows it to be used to predict future energy saving due to energy conservation measures. Predicted energy saving can then be compared with actual saving to verify the effectiveness of those energy conservation changes. This verification procedure is planned to be an important advancement in the Deep Space Network Energy Project, which seeks to reduce energy cost and consumption at all DSN Deep Space Stations.

  9. Computer simulated building energy consumption for verification of energy conservation measures in network facilities

    NASA Technical Reports Server (NTRS)

    Plankey, B.

    1981-01-01

    A computer program called ECPVER (Energy Consumption Program - Verification) was developed to simulate all energy loads for any number of buildings. The program computes simulated daily, monthly, and yearly energy consumption which can be compared with actual meter readings for the same time period. Such comparison can lead to validation of the model under a variety of conditions, which allows it to be used to predict future energy saving due to energy conservation measures. Predicted energy saving can then be compared with actual saving to verify the effectiveness of those energy conservation changes. This verification procedure is planned to be an important advancement in the Deep Space Network Energy Project, which seeks to reduce energy cost and consumption at all DSN Deep Space Stations.

  10. Cray XMT Brings New Energy to High-Performance Computing

    SciTech Connect

    Chavarría-Miranda, Daniel; Gracio, Deborah K.; Marquez, Andres; Nieplocha, Jaroslaw; Scherrer, Chad; Sofia, Heidi J.

    2008-09-30

    The ability to solve our nation’s most challenging problems—whether it’s cleaning up the environment, finding alternative forms of energy or improving public health and safety—requires new scientific discoveries. High performance experimental and computational technologies from the past decade are helping to accelerate these scientific discoveries, but they introduce challenges of their own. The vastly increasing volumes and complexities of experimental and computational data pose significant challenges to traditional high-performance computing (HPC) platforms as terabytes to petabytes of data must be processed and analyzed. And the growing complexity of computer models that incorporate dynamic multiscale and multiphysics phenomena place enormous demands on high-performance computer architectures. Just as these new challenges are arising, the computer architecture world is experiencing a renaissance of innovation. The continuing march of Moore’s law has provided the opportunity to put more functionality on a chip, enabling the achievement of performance in new ways. Power limitations, however, will severely limit future growth in clock rates. The challenge will be to obtain greater utilization via some form of on-chip parallelism, but the complexities of emerging applications will require significant innovation in high-performance architectures. The Cray XMT, the successor to the Tera/Cray MTA, provides an alternative platform for addressing computations that stymie current HPC systems, holding the potential to substantially accelerate data analysis and predictive analytics for many complex challenges in energy, national security and fundamental science that traditional computing cannot do.

  11. Development of a Dynamically Configurable, Object-Oriented Framework for Distributed, Multi-modal Computational Aerospace Systems Simulation

    NASA Technical Reports Server (NTRS)

    Afjeh, Abdollah A.; Reed, John A.

    2003-01-01

    The following reports are presented on this project:A first year progress report on: Development of a Dynamically Configurable,Object-Oriented Framework for Distributed, Multi-modal Computational Aerospace Systems Simulation; A second year progress report on: Development of a Dynamically Configurable, Object-Oriented Framework for Distributed, Multi-modal Computational Aerospace Systems Simulation; An Extensible, Interchangeable and Sharable Database Model for Improving Multidisciplinary Aircraft Design; Interactive, Secure Web-enabled Aircraft Engine Simulation Using XML Databinding Integration; and Improving the Aircraft Design Process Using Web-based Modeling and Simulation.

  12. Energy level alignment at planar organic heterojunctions: influence of contact doping and molecular orientation.

    PubMed

    Opitz, Andreas

    2017-04-05

    Planar organic heterojunctions are widely used in photovoltaic cells, light-emitting diodes, and bilayer field-effect transistors. The energy level alignment in the devices plays an important role in obtaining the aspired gap arrangement. Additionally, the π-orbital overlap between the involved molecules defines e.g. the charge-separation efficiency in solar cells due to charge-transfer effects. To account for both aspects, direct/inverse photoemission spectroscopy and near edge x-ray absorption fine structure spectroscopy were used to determine the energy level landscape and the molecular orientation at prototypical planar organic heterojunctions. The combined experimental approach results in a comprehensive model for the electronic and morphological characteristics of the interface between the two investigated molecular semiconductors. Following an introduction on heterojunctions used in devices and on energy levels of organic materials, the energy level alignment of planar organic heterojunctions will be discussed. The observed energy landscape is always determined by the individual arrangement between the energy levels of the molecules and the work function of the electrode. This might result in contact doping due to Fermi level pinning at the electrode for donor/acceptor heterojunctions, which also improves the solar cell efficiency. This pinning behaviour can be observed across an unpinned interlayer and results in charge accumulation at the donor/acceptor interface, depending on the transport levels of the respective organic semiconductors. Moreover, molecular orientation will affect the energy levels because of the anisotropy in ionisation energy and electron affinity and is influenced by the structural compatibility of the involved molecules at the heterojunction. High structural compatibility leads to π-orbital stacking between different molecules at a heterojunction, which is of additional interest for photovoltaic active interfaces and for ground

  13. Energy level alignment at planar organic heterojunctions: influence of contact doping and molecular orientation

    NASA Astrophysics Data System (ADS)

    Opitz, Andreas

    2017-04-01

    Planar organic heterojunctions are widely used in photovoltaic cells, light-emitting diodes, and bilayer field-effect transistors. The energy level alignment in the devices plays an important role in obtaining the aspired gap arrangement. Additionally, the π-orbital overlap between the involved molecules defines e.g. the charge-separation efficiency in solar cells due to charge-transfer effects. To account for both aspects, direct/inverse photoemission spectroscopy and near edge x-ray absorption fine structure spectroscopy were used to determine the energy level landscape and the molecular orientation at prototypical planar organic heterojunctions. The combined experimental approach results in a comprehensive model for the electronic and morphological characteristics of the interface between the two investigated molecular semiconductors. Following an introduction on heterojunctions used in devices and on energy levels of organic materials, the energy level alignment of planar organic heterojunctions will be discussed. The observed energy landscape is always determined by the individual arrangement between the energy levels of the molecules and the work function of the electrode. This might result in contact doping due to Fermi level pinning at the electrode for donor/acceptor heterojunctions, which also improves the solar cell efficiency. This pinning behaviour can be observed across an unpinned interlayer and results in charge accumulation at the donor/acceptor interface, depending on the transport levels of the respective organic semiconductors. Moreover, molecular orientation will affect the energy levels because of the anisotropy in ionisation energy and electron affinity and is influenced by the structural compatibility of the involved molecules at the heterojunction. High structural compatibility leads to π-orbital stacking between different molecules at a heterojunction, which is of additional interest for photovoltaic active interfaces and for ground

  14. Computational design of cyclic peptides for the customized oriented immobilization of globular proteins.

    PubMed

    Soler, Miguel A; Rodriguez, Alex; Russo, Anna; Adedeji, Abimbola Feyisara; Dongmo Foumthuim, Cedrix J; Cantarutti, Cristina; Ambrosetti, Elena; Casalis, Loredana; Corazza, Alessandra; Scoles, Giacinto; Marasco, Daniela; Laio, Alessandro; Fortuna, Sara

    2017-01-25

    The oriented immobilization of proteins, key for the development of novel responsive biomaterials, relies on the availability of effective probes. These are generally provided by standard approaches based on in vivo maturation and in vitro selection of antibodies and/or aptamers. These techniques can suffer technical problems when a non-immunogenic epitope needs to be targeted. Here we propose a strategy to circumvent this issue by in silico design. In our method molecular binders, in the form of cyclic peptides, are computationally evolved by stochastically exploring their sequence and structure space to identify high-affinity peptides for a chosen epitope of a target globular protein: here a solvent-exposed site of β2-microglobulin (β2m). Designed sequences were screened by explicit solvent molecular dynamics simulations (MD) followed by experimental validation. Five candidates gave dose-response surface plasmon resonance signals with dissociation constants in the micromolar range. One of them was further analyzed by means of isothermal titration calorimetry, nuclear magnetic resonance, and 250 ns of MD. Atomic-force microscopy imaging showed that this peptide is able to immobilize β2m on a gold surface. In short, we have shown by a variety of experimental techniques that it is possible to capture a protein through an epitope of choice by computational design.

  15. Online object oriented Monte Carlo computational tool for the needs of biomedical optics

    PubMed Central

    Doronin, Alexander; Meglinski, Igor

    2011-01-01

    Conceptual engineering design and optimization of laser-based imaging techniques and optical diagnostic systems used in the field of biomedical optics requires a clear understanding of the light-tissue interaction and peculiarities of localization of the detected optical radiation within the medium. The description of photon migration within the turbid tissue-like media is based on the concept of radiative transfer that forms a basis of Monte Carlo (MC) modeling. An opportunity of direct simulation of influence of structural variations of biological tissues on the probing light makes MC a primary tool for biomedical optics and optical engineering. Due to the diversity of optical modalities utilizing different properties of light and mechanisms of light-tissue interactions a new MC code is typically required to be developed for the particular diagnostic application. In current paper introducing an object oriented concept of MC modeling and utilizing modern web applications we present the generalized online computational tool suitable for the major applications in biophotonics. The computation is supported by NVIDEA CUDA Graphics Processing Unit providing acceleration of modeling up to 340 times. PMID:21991540

  16. Computing the Casimir energy using the point-matching method

    SciTech Connect

    Lombardo, F. C.; Mazzitelli, F. D.; Vazquez, M.; Villar, P. I.

    2009-09-15

    We use a point-matching approach to numerically compute the Casimir interaction energy for a two perfect-conductor waveguide of arbitrary section. We present the method and describe the procedure used to obtain the numerical results. At first, our technique is tested for geometries with known solutions, such as concentric and eccentric cylinders. Then, we apply the point-matching technique to compute the Casimir interaction energy for new geometries such as concentric corrugated cylinders and cylinders inside conductors with focal lines.

  17. Opportunities for discovery: Theory and computation in Basic Energy Sciences

    SciTech Connect

    Harmon, Bruce; Kirby, Kate; McCurdy, C. William

    2005-01-11

    New scientific frontiers, recent advances in theory, and rapid increases in computational capabilities have created compelling opportunities for theory and computation to advance the scientific mission of the Office of Basic Energy Sciences (BES). The prospects for success in the experimental programs of BES will be enhanced by pursuing these opportunities. This report makes the case for an expanded research program in theory and computation in BES. The Subcommittee on Theory and Computation of the Basic Energy Sciences Advisory Committee was charged with identifying current and emerging challenges and opportunities for theoretical research within the scientific mission of BES, paying particular attention to how computing will be employed to enable that research. A primary purpose of the Subcommittee was to identify those investments that are necessary to ensure that theoretical research will have maximum impact in the areas of importance to BES, and to assure that BES researchers will be able to exploit the entire spectrum of computational tools, including leadership class computing facilities. The Subcommittee s Findings and Recommendations are presented in Section VII of this report.

  18. Simultaneous computation of free energies and kinetics of rare events

    NASA Astrophysics Data System (ADS)

    Moroni, Daniele; van Erp, Titus S.; Bolhuis, Peter G.

    2005-05-01

    We introduce a method to evaluate simultaneously the reaction rate constant and the free energy profile of a process in a complex environment. The method employs the partial path transition interface sampling technique we recently developed for the calculation of rate constants in diffusive systems. We illustrate the applicability of the technique by studying a simple dimer in a repulsive fluid, and show that the free energy can be obtained at no additional computational cost.

  19. COMPLEAT (Community-Oriented Model for Planning Least-Cost Energy Alternatives and Technologies): A planning tool for publicly owned electric utilities. [Community-Oriented Model for Planning Least-Cost Energy Alternatives and Technologies (Compleat)

    SciTech Connect

    Not Available

    1990-09-01

    COMPLEAT takes its name, as an acronym, from Community-Oriented Model for Planning Least-Cost Energy Alternatives and Technologies. It is an electric utility planning model designed for use principally by publicly owned electric utilities and agencies serving such utilities. As a model, COMPLEAT is significantly more full-featured and complex than called out in APPA's original plan and proposal to DOE. The additional complexity grew out of a series of discussions early in the development schedule, in which it became clear to APPA staff and advisors that the simplicity characterizing the original plan, while highly desirable in terms of utility applications, was not achievable if practical utility problems were to be addressed. The project teams settled on Energy 20/20, an existing model developed by Dr. George Backus of Policy Assessment Associates, as the best candidate for the kinds of modifications and extensions that would be required. The remainder of the project effort was devoted to designing specific input data files, output files, and user screens and to writing and testing the compute programs that would properly implement the desired features around Energy 20/20 as a core program. This report presents in outline form, the features and user interface of COMPLEAT.

  20. Comparison of Property-Oriented Basis Sets for the Computation of Electronic and Nuclear Relaxation Hyperpolarizabilities.

    PubMed

    Zaleśny, Robert; Baranowska-Łączkowska, Angelika; Medveď, Miroslav; Luis, Josep M

    2015-09-08

    In the present work, we perform an assessment of several property-oriented atomic basis sets in computing (hyper)polarizabilities with a focus on the vibrational contributions. Our analysis encompasses the Pol and LPol-ds basis sets of Sadlej and co-workers, the def2-SVPD and def2-TZVPD basis sets of Rappoport and Furche, and the ORP basis set of Baranowska-Łączkowska and Łączkowski. Additionally, we use the d-aug-cc-pVQZ and aug-cc-pVTZ basis sets of Dunning and co-workers to determine the reference estimates of the investigated electric properties for small- and medium-sized molecules, respectively. We combine these basis sets with ab initio post-Hartree-Fock quantum-chemistry approaches (including the coupled cluster method) to calculate electronic and nuclear relaxation (hyper)polarizabilities of carbon dioxide, formaldehyde, cis-diazene, and a medium-sized Schiff base. The primary finding of our study is that, among all studied property-oriented basis sets, only the def2-TZVPD and ORP basis sets yield nuclear relaxation (hyper)polarizabilities of small molecules with average absolute errors less than 5.5%. A similar accuracy for the nuclear relaxation (hyper)polarizabilites of the studied systems can also be reached using the aug-cc-pVDZ basis set (5.3%), although for more accurate calculations of vibrational contributions, i.e., average absolute errors less than 1%, the aug-cc-pVTZ basis set is recommended. It was also demonstrated that anharmonic contributions to first and second hyperpolarizabilities of a medium-sized Schiff base are particularly difficult to accurately predict at the correlated level using property-oriented basis sets. For instance, the value of the nuclear relaxation first hyperpolarizability computed at the MP2/def2-TZVPD level of theory is roughly 3 times larger than that determined using the aug-cc-pVTZ basis set. We link the failure of the def2-TZVPD basis set with the difficulties in predicting the first-order field

  1. Orientation of bluff body for designing efficient energy harvesters from vortex-induced vibrations

    SciTech Connect

    Dai, H. L.; Abdelkefi, A.; Yang, Y.; Wang, L.

    2016-02-01

    The characteristics and performances of four distinct vortex-induced vibrations (VIVs) piezoelectric energy harvesters are experimentally investigated and compared. The difference between these VIV energy harvesters is the installation of the cylindrical bluff body at the tip of cantilever beam with different orientations (bottom, top, horizontal, and vertical). Experiments show that the synchronization regions of the bottom, top, and horizontal configurations are almost the same at low wind speeds (around 1.5 m/s). The vertical configuration has the highest wind speed for synchronization (around 3.5 m/s) with the largest harvested power, which is explained by its highest natural frequency and the smallest coupled damping. The results lead to the conclusion that to design efficient VIV energy harvesters, the bluff body should be aligned with the beam for low wind speeds (<2 m/s) and perpendicular to the beam at high wind speeds (>2 m/s)

  2. Energy-scalable pulsed mid-IR source using orientation-patterned GaAs.

    PubMed

    French, Douglas; Peterson, Rita; Jovanovic, Igor

    2011-02-15

    Coherent mid-IR sources based on orientation-patterned GaAs (OPGaAs) are of significant interest in diverse scientific, medical, and military applications. The generation of long-wavelength mid-IR beams in OPGaAs using optical parametric oscillation exhibits limitations in the obtainable pulse energy and peak power. The master oscillator power amplifier concept is demonstrated in OPGaAs, by which a mid-IR source based on optical parametric oscillation can be scaled to high energy by amplification of the output of the optical parametric oscillator in an optical parametric amplifier (OPA). A fivefold increase in the pulse energy is obtained using this method by amplifying 3.85μm pulses in an OPGaAs OPA pumped by a Th,Ho:YLF Q-switched laser.

  3. Energy consumption program: A computer model simulating energy loads in buildings

    NASA Technical Reports Server (NTRS)

    Stoller, F. W.; Lansing, F. L.; Chai, V. W.; Higgins, S.

    1978-01-01

    The JPL energy consumption computer program developed as a useful tool in the on-going building modification studies in the DSN energy conservation project is described. The program simulates building heating and cooling loads and computes thermal and electric energy consumption and cost. The accuracy of computations are not sacrificed, however, since the results lie within + or - 10 percent margin compared to those read from energy meters. The program is carefully structured to reduce both user's time and running cost by asking minimum information from the user and reducing many internal time-consuming computational loops. Many unique features were added to handle two-level electronics control rooms not found in any other program.

  4. Energy consumption program: A computer model simulating energy loads in buildings

    NASA Technical Reports Server (NTRS)

    Stoller, F. W.; Lansing, F. L.; Chai, V. W.; Higgins, S.

    1978-01-01

    The JPL energy consumption computer program developed as a useful tool in the on-going building modification studies in the DSN energy conservation project is described. The program simulates building heating and cooling loads and computes thermal and electric energy consumption and cost. The accuracy of computations are not sacrificed, however, since the results lie within + or - 10 percent margin compared to those read from energy meters. The program is carefully structured to reduce both user's time and running cost by asking minimum information from the user and reducing many internal time-consuming computational loops. Many unique features were added to handle two-level electronics control rooms not found in any other program.

  5. The Utility of Dual Energy Computed Tomography in Musculoskeletal Imaging

    PubMed Central

    Khanduri, Sachin; Goyal, Aakshit; Singh, Bhumika; Chaudhary, Mriganki; Sabharwal, Tushar; Jain, Shreshtha; Sharma, Hritik

    2017-01-01

    The objective of this article is to review the mechanisms, advantages and disadvantages of dual energy computed tomography (DECT) over conventional tomography (CT) in musculoskeletal imaging as DECT provides additional information about tissue composition and artifact reduction. This provides clinical utility in detection of urate crystals, bone marrow edema, reduction of beam hardening metallic artifact, and ligament and tendon analysis. PMID:28900555

  6. Efficient Computation of Exchange Energy Density with Gaussian Basis Functions.

    PubMed

    Liu, Fenglai; Kong, Jing

    2017-06-13

    Density functional theory (DFT) is widely applied in chemistry and physics. Still it fails to correctly predict quantitatively or even qualitatively for systems with significant nondynamic correlation. Several DFT functionals were proposed in recent years to treat the nondynamic correlation, most of which added the exact exchange energy density as a new variable. This quantity, calculated as Hartree-Fock (HF) exchange energy density, is the computational bottleneck for calculations with these new functionals. We present an implementation of an efficient seminumerical algorithm in this paper as a solution for this computational bottleneck. The method scales quadratically with respect to the molecular size and the basis set size. The scheme, exact for the purpose of computing the HF exchange energy density, is favored for medium-sized basis sets and can be competitive even for large basis sets with efficient grids when compared with our previous approximate resolution-of-identity scheme. It can also be used as a seminumerical integration scheme to compute the HF exchange energy and matrix on a standard atom-centered grid. Calculations on a series of alanine peptides show that for large basis sets the seminumerical scheme becomes competitive to the conventional analytical method and can be about six times faster for aug-cc-pvtz basis. The practicality of the algorithm is demonstrated through a local hybrid self-consistent calculation of the acenes-20 molecule.

  7. View southeast of computer controlled energy monitoring system. System replaced ...

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

    View southeast of computer controlled energy monitoring system. System replaced strip chart recorders and other instruments under the direct observation of the load dispatcher. - Thirtieth Street Station, Load Dispatch Center, Thirtieth & Market Streets, Railroad Station, Amtrak (formerly Pennsylvania Railroad Station), Philadelphia, Philadelphia County, PA

  8. The Effect of a Graph-Oriented Computer-Assisted Project-Based Learning Environment on Argumentation Skills

    ERIC Educational Resources Information Center

    Hsu, P. -S.; Van Dyke, M.; Chen, Y.; Smith, T. J.

    2015-01-01

    The purpose of this quasi-experimental study was to explore how seventh graders in a suburban school in the United States developed argumentation skills and science knowledge in a project-based learning environment that incorporated a graph-oriented, computer-assisted application. A total of 54 students (three classes) comprised this treatment…

  9. Near-infrared demonstration of computer-generated holograms implemented by using subwavelength gratings with space-variant orientation.

    PubMed

    Levy, Uriel; Kim, Hyo-Chang; Tsai, Chia-Ho; Fainman, Yeshaiahu

    2005-08-15

    We provide an experimental demonstration of novel form-birefringent computer-generated holograms at wavelengths of 1.55 and 10.6 microm. These novel devices utilize a 2-D array of cells that can be fabricated with a single lithographic step. Each cell contains a subwavelength binary grating whose orientation controls the desired continuous phase profile within the cell.

  10. Orientation of Undergraduates toward Careers in the Computer and Information Sciences: Gender, Self-Efficacy and Social Support

    ERIC Educational Resources Information Center

    Rosson, Mary Beth; Carroll, John M.; Sinha, Hansa

    2011-01-01

    Researchers have been working to understand the factors that may be contributing to low rates of participation by women and other minorities in the computer and information sciences (CIS). We describe a multivariate investigation of male and female university students' orientation to CIS careers. We focus on the roles of "self-efficacy"…

  11. 'Light and Wires in a Box': The Computer-Oriented Information Age in Support of Effective Higher Education.

    ERIC Educational Resources Information Center

    Lindenau, Suzanne E.

    1984-01-01

    Describes the computer-oriented information age, skills workers will need to keep pace, and how information technologies (microcomputers, communications satellites, and cable systems) can be utilized to support effective higher education. Obstacles to information technology use in education and how schools fail learners if technology is not…

  12. The Effect of a Graph-Oriented Computer-Assisted Project-Based Learning Environment on Argumentation Skills

    ERIC Educational Resources Information Center

    Hsu, P. -S.; Van Dyke, M.; Chen, Y.; Smith, T. J.

    2015-01-01

    The purpose of this quasi-experimental study was to explore how seventh graders in a suburban school in the United States developed argumentation skills and science knowledge in a project-based learning environment that incorporated a graph-oriented, computer-assisted application. A total of 54 students (three classes) comprised this treatment…

  13. An Atomistic Statistically Effective Energy Function for Computational Protein Design.

    PubMed

    Topham, Christopher M; Barbe, Sophie; André, Isabelle

    2016-08-09

    Shortcomings in the definition of effective free-energy surfaces of proteins are recognized to be a major contributory factor responsible for the low success rates of existing automated methods for computational protein design (CPD). The formulation of an atomistic statistically effective energy function (SEEF) suitable for a wide range of CPD applications and its derivation from structural data extracted from protein domains and protein-ligand complexes are described here. The proposed energy function comprises nonlocal atom-based and local residue-based SEEFs, which are coupled using a novel atom connectivity number factor to scale short-range, pairwise, nonbonded atomic interaction energies and a surface-area-dependent cavity energy term. This energy function was used to derive additional SEEFs describing the unfolded-state ensemble of any given residue sequence based on computed average energies for partially or fully solvent-exposed fragments in regions of irregular structure in native proteins. Relative thermal stabilities of 97 T4 bacteriophage lysozyme mutants were predicted from calculated energy differences for folded and unfolded states with an average unsigned error (AUE) of 0.84 kcal mol(-1) when compared to experiment. To demonstrate the utility of the energy function for CPD, further validation was carried out in tests of its capacity to recover cognate protein sequences and to discriminate native and near-native protein folds, loop conformers, and small-molecule ligand binding poses from non-native benchmark decoys. Experimental ligand binding free energies for a diverse set of 80 protein complexes could be predicted with an AUE of 2.4 kcal mol(-1) using an additional energy term to account for the loss in ligand configurational entropy upon binding. The atomistic SEEF is expected to improve the accuracy of residue-based coarse-grained SEEFs currently used in CPD and to extend the range of applications of extant atom-based protein statistical

  14. Energy efficient hybrid computing systems using spin devices

    NASA Astrophysics Data System (ADS)

    Sharad, Mrigank

    Emerging spin-devices like magnetic tunnel junctions (MTJ's), spin-valves and domain wall magnets (DWM) have opened new avenues for spin-based logic design. This work explored potential computing applications which can exploit such devices for higher energy-efficiency and performance. The proposed applications involve hybrid design schemes, where charge-based devices supplement the spin-devices, to gain large benefits at the system level. As an example, lateral spin valves (LSV) involve switching of nanomagnets using spin-polarized current injection through a metallic channel such as Cu. Such spin-torque based devices possess several interesting properties that can be exploited for ultra-low power computation. Analog characteristic of spin current facilitate non-Boolean computation like majority evaluation that can be used to model a neuron. The magneto-metallic neurons can operate at ultra-low terminal voltage of ˜20mV, thereby resulting in small computation power. Moreover, since nano-magnets inherently act as memory elements, these devices can facilitate integration of logic and memory in interesting ways. The spin based neurons can be integrated with CMOS and other emerging devices leading to different classes of neuromorphic/non-Von-Neumann architectures. The spin-based designs involve `mixed-mode' processing and hence can provide very compact and ultra-low energy solutions for complex computation blocks, both digital as well as analog. Such low-power, hybrid designs can be suitable for various data processing applications like cognitive computing, associative memory, and currentmode on-chip global interconnects. Simulation results for these applications based on device-circuit co-simulation framework predict more than ˜100x improvement in computation energy as compared to state of the art CMOS design, for optimal spin-device parameters.

  15. Towards sustainable infrastructure management: knowledge-based service-oriented computing framework for visual analytics

    NASA Astrophysics Data System (ADS)

    Vatcha, Rashna; Lee, Seok-Won; Murty, Ajeet; Tolone, William; Wang, Xiaoyu; Dou, Wenwen; Chang, Remco; Ribarsky, William; Liu, Wanqiu; Chen, Shen-en; Hauser, Edd

    2009-05-01

    Infrastructure management (and its associated processes) is complex to understand, perform and thus, hard to make efficient and effective informed decisions. The management involves a multi-faceted operation that requires the most robust data fusion, visualization and decision making. In order to protect and build sustainable critical assets, we present our on-going multi-disciplinary large-scale project that establishes the Integrated Remote Sensing and Visualization (IRSV) system with a focus on supporting bridge structure inspection and management. This project involves specific expertise from civil engineers, computer scientists, geographers, and real-world practitioners from industry, local and federal government agencies. IRSV is being designed to accommodate the essential needs from the following aspects: 1) Better understanding and enforcement of complex inspection process that can bridge the gap between evidence gathering and decision making through the implementation of ontological knowledge engineering system; 2) Aggregation, representation and fusion of complex multi-layered heterogeneous data (i.e. infrared imaging, aerial photos and ground-mounted LIDAR etc.) with domain application knowledge to support machine understandable recommendation system; 3) Robust visualization techniques with large-scale analytical and interactive visualizations that support users' decision making; and 4) Integration of these needs through the flexible Service-oriented Architecture (SOA) framework to compose and provide services on-demand. IRSV is expected to serve as a management and data visualization tool for construction deliverable assurance and infrastructure monitoring both periodically (annually, monthly, even daily if needed) as well as after extreme events.

  16. A novel task-oriented optimal design for P300-based brain-computer interfaces.

    PubMed

    Zhou, Zongtan; Yin, Erwei; Liu, Yang; Jiang, Jun; Hu, Dewen

    2014-10-01

    Objective. The number of items of a P300-based brain-computer interface (BCI) should be adjustable in accordance with the requirements of the specific tasks. To address this issue, we propose a novel task-oriented optimal approach aimed at increasing the performance of general P300 BCIs with different numbers of items. Approach. First, we proposed a stimulus presentation with variable dimensions (VD) paradigm as a generalization of the conventional single-character (SC) and row-column (RC) stimulus paradigms. Furthermore, an embedding design approach was employed for any given number of items. Finally, based on the score-P model of each subject, the VD flash pattern was selected by a linear interpolation approach for a certain task. Main results. The results indicate that the optimal BCI design consistently outperforms the conventional approaches, i.e., the SC and RC paradigms. Specifically, there is significant improvement in the practical information transfer rate for a large number of items. Significance. The results suggest that the proposed optimal approach would provide useful guidance in the practical design of general P300-based BCIs.

  17. Using defects to store energy in materials - a computational study.

    PubMed

    Lu, I-Te; Bernardi, Marco

    2017-06-13

    Energy storage occurs in a variety of physical and chemical processes. In particular, defects in materials can be regarded as energy storage units since they are long-lived and require energy to be formed. Here, we investigate energy storage in non-equilibrium populations of materials defects, such as those generated by bombardment or irradiation. We first estimate upper limits and trends for energy storage using defects. First-principles calculations are then employed to compute the stored energy in the most promising elemental materials, including tungsten, silicon, graphite, diamond and graphene, for point defects such as vacancies, interstitials and Frenkel pairs. We find that defect concentrations achievable experimentally (~0.1-1 at.%) can store large energies per volume and weight, up to ~5 MJ/L and 1.5 MJ/kg for covalent materials. Engineering challenges and proof-of-concept devices for storing and releasing energy with defects are discussed. Our work demonstrates the potential of storing energy using defects in materials.

  18. Complete description of ionization energy and electron affinity in organic solids: Determining contributions from electronic polarization, energy band dispersion, and molecular orientation

    NASA Astrophysics Data System (ADS)

    Yoshida, Hiroyuki; Yamada, Kazuto; Tsutsumi, Jun'ya; Sato, Naoki

    2015-08-01

    Ionization energy and electron affinity in organic solids are understood in terms of a single molecule perturbed by solid-state effects such as polarization energy, band dispersion, and molecular orientation as primary factors. However, no work has been done to determine the individual contributions experimentally. In this work, the electron affinities of thin films of pentacene and perfluoropentacene with different molecular orientations are determined to a precision of 0.1 eV using low-energy inverse photoemission spectroscopy. Based on the precisely determined electron affinities in the solid state together with the corresponding data of the ionization energies and other energy parameters, we quantitatively evaluate the contribution of these effects. It turns out that the bandwidth as well as the polarization energy contributes to the ionization energy and electron affinity in the solid state while the effect of the surface dipole is at most a few eV and does not vary with the molecular orientation. As a result, we conclude that the molecular orientation dependence of the ionization energy and electron affinity of organic solids originates from the orientation-dependent polarization energy in the film.

  19. Large Scale Computing and Storage Requirements for High Energy Physics

    SciTech Connect

    Gerber, Richard A.; Wasserman, Harvey

    2010-11-24

    The National Energy Research Scientific Computing Center (NERSC) is the leading scientific computing facility for the Department of Energy's Office of Science, providing high-performance computing (HPC) resources to more than 3,000 researchers working on about 400 projects. NERSC provides large-scale computing resources and, crucially, the support and expertise needed for scientists to make effective use of them. In November 2009, NERSC, DOE's Office of Advanced Scientific Computing Research (ASCR), and DOE's Office of High Energy Physics (HEP) held a workshop to characterize the HPC resources needed at NERSC to support HEP research through the next three to five years. The effort is part of NERSC's legacy of anticipating users needs and deploying resources to meet those demands. The workshop revealed several key points, in addition to achieving its goal of collecting and characterizing computing requirements. The chief findings: (1) Science teams need access to a significant increase in computational resources to meet their research goals; (2) Research teams need to be able to read, write, transfer, store online, archive, analyze, and share huge volumes of data; (3) Science teams need guidance and support to implement their codes on future architectures; and (4) Projects need predictable, rapid turnaround of their computational jobs to meet mission-critical time constraints. This report expands upon these key points and includes others. It also presents a number of case studies as representative of the research conducted within HEP. Workshop participants were asked to codify their requirements in this case study format, summarizing their science goals, methods of solution, current and three-to-five year computing requirements, and software and support needs. Participants were also asked to describe their strategy for computing in the highly parallel, multi-core environment that is expected to dominate HPC architectures over the next few years. The report includes

  20. Computed tomography with energy-resolved detection: a feasibility study.

    PubMed

    Shikhaliev, Polad M

    2008-03-07

    The feasibility of computed tomography (CT) with energy-resolved x-ray detection has been investigated. A breast CT design with multi slit multi slice (MSMS) data acquisition was used for this study. The MSMS CT includes linear arrays of photon counting detectors separated by gaps. This CT configuration allows for efficient scatter rejection and 3D data acquisition. The energy-resolved CT images were simulated using a digital breast phantom and the design parameters of the proposed MSMS CT. The phantom had 14 cm diameter and 50/50 adipose/glandular composition, and included carcinoma, adipose, blood, iodine and CaCO3 as contrast elements. The x-ray technique was 90 kVp tube voltage with 660 mR skin exposure. Photon counting, charge (energy) integrating and photon energy weighting CT images were generated. The contrast-to-noise (CNR) improvement with photon energy weighting was quantified. The dual energy subtracted images of CaCO3 and iodine were generated using a single CT scan at a fixed x-ray tube voltage. The x-ray spectrum was electronically split into low- and high-energy parts by a photon counting detector. The CNR of the energy weighting CT images of carcinoma, blood, adipose, iodine, and CaCO3 was higher by a factor of 1.16, 1.20, 1.21, 1.36 and 1.35, respectively, as compared to CT with a conventional charge (energy) integrating detector. Photon energy weighting was applied to CT projections prior to dual energy subtraction and reconstruction. Photon energy weighting improved the CNR in dual energy subtracted CT images of CaCO3 and iodine by a factor of 1.35 and 1.33, respectively. The combination of CNR improvements due to scatter rejection and energy weighting was in the range of 1.71-2 depending on the type of the contrast element. The tilted angle CZT detector was considered as the detector of choice. Experiments were performed to test the effect of the tilting angle on the energy spectrum. Using the CZT detector with 20 degrees tilting angle

  1. Object-Oriented Modeling of an Energy Harvesting System Based on Thermoelectric Generators

    NASA Astrophysics Data System (ADS)

    Nesarajah, Marco; Frey, Georg

    This paper deals with the modeling of an energy harvesting system based on thermoelectric generators (TEG), and the validation of the model by means of a test bench. TEGs are capable to improve the overall energy efficiency of energy systems, e.g. combustion engines or heating systems, by using the remaining waste heat to generate electrical power. Previously, a component-oriented model of the TEG itself was developed in Modelica® language. With this model any TEG can be described and simulated given the material properties and the physical dimension. Now, this model was extended by the surrounding components to a complete model of a thermoelectric energy harvesting system. In addition to the TEG, the model contains the cooling system, the heat source, and the power electronics. To validate the simulation model, a test bench was built and installed on an oil-fired household heating system. The paper reports results of the measurements and discusses the validity of the developed simulation models. Furthermore, the efficiency of the proposed energy harvesting system is derived and possible improvements based on design variations tested in the simulation model are proposed.

  2. Secure Distributed Detection under Energy Constraint in IoT-Oriented Sensor Networks.

    PubMed

    Zhang, Guomei; Sun, Hao

    2016-12-16

    We study the secure distributed detection problems under energy constraint for IoT-oriented sensor networks. The conventional channel-aware encryption (CAE) is an efficient physical-layer secure distributed detection scheme in light of its energy efficiency, good scalability and robustness over diverse eavesdropping scenarios. However, in the CAE scheme, it remains an open problem of how to optimize the key thresholds for the estimated channel gain, which are used to determine the sensor's reporting action. Moreover, the CAE scheme does not jointly consider the accuracy of local detection results in determining whether to stay dormant for a sensor. To solve these problems, we first analyze the error probability and derive the optimal thresholds in the CAE scheme under a specified energy constraint. These results build a convenient mathematic framework for our further innovative design. Under this framework, we propose a hybrid secure distributed detection scheme. Our proposal can satisfy the energy constraint by keeping some sensors inactive according to the local detection confidence level, which is characterized by likelihood ratio. In the meanwhile, the security is guaranteed through randomly flipping the local decisions forwarded to the fusion center based on the channel amplitude. We further optimize the key parameters of our hybrid scheme, including two local decision thresholds and one channel comparison threshold. Performance evaluation results demonstrate that our hybrid scheme outperforms the CAE under stringent energy constraints, especially in the high signal-to-noise ratio scenario, while the security is still assured.

  3. Secure Distributed Detection under Energy Constraint in IoT-Oriented Sensor Networks

    PubMed Central

    Zhang, Guomei; Sun, Hao

    2016-01-01

    We study the secure distributed detection problems under energy constraint for IoT-oriented sensor networks. The conventional channel-aware encryption (CAE) is an efficient physical-layer secure distributed detection scheme in light of its energy efficiency, good scalability and robustness over diverse eavesdropping scenarios. However, in the CAE scheme, it remains an open problem of how to optimize the key thresholds for the estimated channel gain, which are used to determine the sensor’s reporting action. Moreover, the CAE scheme does not jointly consider the accuracy of local detection results in determining whether to stay dormant for a sensor. To solve these problems, we first analyze the error probability and derive the optimal thresholds in the CAE scheme under a specified energy constraint. These results build a convenient mathematic framework for our further innovative design. Under this framework, we propose a hybrid secure distributed detection scheme. Our proposal can satisfy the energy constraint by keeping some sensors inactive according to the local detection confidence level, which is characterized by likelihood ratio. In the meanwhile, the security is guaranteed through randomly flipping the local decisions forwarded to the fusion center based on the channel amplitude. We further optimize the key parameters of our hybrid scheme, including two local decision thresholds and one channel comparison threshold. Performance evaluation results demonstrate that our hybrid scheme outperforms the CAE under stringent energy constraints, especially in the high signal-to-noise ratio scenario, while the security is still assured. PMID:27999282

  4. Simulation of the orientation dependence of stored energy during rolling deformation of low carbon steels

    NASA Astrophysics Data System (ADS)

    Bacroix, B.; Miroux, A.; Castelnau, O.

    1999-09-01

    In order to furnish some input data to Monte Carlo codes developed for the simulation of static recrystallization in low carbon steels, two polycrystalline models are used in conjunction with four different hardening laws to estimate numerically the stored energy within individual grains, which is due to the increase in dislocation density during rolling. Three quantities are calculated as a function of final orientation, which are believed to be good estimates of this energy: these are the average dislocation density (linked to the square of an average reference shear stress), the total plastic work and the final plastic work rate. It is thus found that the three selected parameters present the same variation trends for a given model, whatever the hardening law. However, the Taylor and VPSC models lead to opposite conclusions: at the end of the simulated rolling process, the icons/Journals/Common/gamma" ALT="gamma" ALIGN="TOP"/> (respectively icons/Journals/Common/alpha" ALT="alpha" ALIGN="TOP"/>) orientations are the hardest (respectively softest) with the Taylor model and the softest (respectively hardest) with the VPSC one; thus, the present data cannot be used in the present state to perform recrystallization simulations but may be used to validate the different polycrystalline models, since they are more sensitive to the interaction law than the texture evolution or macroscopic response.

  5. Highly Oriented Graphene Sponge Electrode for Ultra High Energy Density Lithium Ion Hybrid Capacitors.

    PubMed

    Ahn, Wook; Lee, Dong Un; Li, Ge; Feng, Kun; Wang, Xiaolei; Yu, Aiping; Lui, Gregory; Chen, Zhongwei

    2016-09-28

    Highly oriented rGO sponge (HOG) can be easily synthesized as an effective anode for application in high-capacity lithium ion hybrid capacitors. X-ray diffraction and morphological analyses show that successfully exfoliated rGO sponge on average consists of 4.2 graphene sheets, maintaining its three-dimensional structure with highly oriented morphology even after the thermal reduction procedure. Lithium-ion hybrid capacitors (LIC) are fabricated in this study based on a unique cell configuration which completely eliminates the predoping process of lithium ions. The full-cell LIC consisting of AC/HOG-Li configuration has resulted in remarkably high energy densities of 231.7 and 131.9 Wh kg(-1) obtained at 57 W kg(-1) and 2.8 kW kg(-1). This excellent performance is attributed to the lithium ion diffusivity related to the intercalation reaction of AC/HOG-Li which is 3.6 times higher that of AC/CG-Li. This unique cell design and configuration of LIC presented in this study using HOG as an effective anode is an unprecedented example of performance enhancement and improved energy density of LIC through successful increase in cell operation voltage window.

  6. Exascale for Energy: The Role of Exascale Computing in Energy Security

    SciTech Connect

    Authors, Various

    2010-07-15

    How will the United States satisfy energy demand in a tightening global energy marketplace while, at the same time, reducing greenhouse gas emissions? Exascale computing -- expected to be available within the next eight to ten years ? may play a crucial role in answering that question by enabling a paradigm shift from test-based to science-based design and engineering. Computational modeling of complete power generation systems and engines, based on scientific first principles, will accelerate the improvement of existing energy technologies and the development of new transformational technologies by pre-selecting the designs most likely to be successful for experimental validation, rather than relying on trial and error. The predictive understanding of complex engineered systems made possible by computational modeling will also reduce the construction and operations costs, optimize performance, and improve safety. Exascale computing will make possible fundamentally new approaches to quantifying the uncertainty of safety and performance engineering. This report discusses potential contributions of exa-scale modeling in four areas of energy production and distribution: nuclear power, combustion, the electrical grid, and renewable sources of energy, which include hydrogen fuel, bioenergy conversion, photovoltaic solar energy, and wind turbines. Examples of current research are taken from projects funded by the U.S. Department of Energy (DOE) Office of Science at universities and national laboratories, with a special focus on research conducted at Lawrence Berkeley National Laboratory.

  7. Requirements for supercomputing in energy research: The transition to massively parallel computing

    SciTech Connect

    Not Available

    1993-02-01

    This report discusses: The emergence of a practical path to TeraFlop computing and beyond; requirements of energy research programs at DOE; implementation: supercomputer production computing environment on massively parallel computers; and implementation: user transition to massively parallel computing.

  8. Energy Proportionality and Performance in Data Parallel Computing Clusters

    SciTech Connect

    Kim, Jinoh; Chou, Jerry; Rotem, Doron

    2011-02-14

    Energy consumption in datacenters has recently become a major concern due to the rising operational costs andscalability issues. Recent solutions to this problem propose the principle of energy proportionality, i.e., the amount of energy consumedby the server nodes must be proportional to the amount of work performed. For data parallelism and fault tolerancepurposes, most common file systems used in MapReduce-type clusters maintain a set of replicas for each data block. A coveringset is a group of nodes that together contain at least one replica of the data blocks needed for performing computing tasks. In thiswork, we develop and analyze algorithms to maintain energy proportionality by discovering a covering set that minimizesenergy consumption while placing the remaining nodes in lowpower standby mode. Our algorithms can also discover coveringsets in heterogeneous computing environments. In order to allow more data parallelism, we generalize our algorithms so that itcan discover k-covering sets, i.e., a set of nodes that contain at least k replicas of the data blocks. Our experimental results showthat we can achieve substantial energy saving without significant performance loss in diverse cluster configurations and workingenvironments.

  9. Unrestrained Computation of Free Energy along a Path

    PubMed Central

    Dickson, Bradley M.; Huang, He; Post, Carol Beth

    2013-01-01

    We apply the adaptive biasing potential (ABP) method to optimize the principal curve defining a conformational transition between two known end states and to subsequently compute the one-dimensional potential of mean force as a function of arc length along the principal curve. This approach allows the use of the ABP method in a collective variable space of arbitrary dimension and offers several advantages over line-search methods. First, configurations are neither generated along an initial path for the transition nor equilibrated during evolution of the path. Second, and most importantly, the powerful sampling provided by the ABP serves to accelerate the dynamics during the optimization and computation of the free energy. Finally, the free energy is formulated as a potential of mean force that captures changes in the reaction channel along the principal curve, in contrast to the free energy profile evaluated from the local free-energy gradient in restrained path optimization methods. We first demonstrate the ABP formulation of path optimization using a two-dimensional potential surface and then with a more complex system of Src protein tyrosine kinase. The method is shown to be efficient and robust in the case of rugged, free-energy landscapes. PMID:22816870

  10. Sink-oriented Dynamic Location Service Protocol for Mobile Sinks with an Energy Efficient Grid-Based Approach

    PubMed Central

    Jeon, Hyeonjae; Park, Kwangjin; Hwang, Dae-Joon; Choo, Hyunseung

    2009-01-01

    Sensor nodes transmit the sensed information to the sink through wireless sensor networks (WSNs). They have limited power, computational capacities and memory. Portable wireless devices are increasing in popularity. Mechanisms that allow information to be efficiently obtained through mobile WSNs are of significant interest. However, a mobile sink introduces many challenges to data dissemination in large WSNs. For example, it is important to efficiently identify the locations of mobile sinks and disseminate information from multi-source nodes to the multi-mobile sinks. In particular, a stationary dissemination path may no longer be effective in mobile sink applications, due to sink mobility. In this paper, we propose a Sink-oriented Dynamic Location Service (SDLS) approach to handle sink mobility. In SDLS, we propose an Eight-Direction Anchor (EDA) system that acts as a location service server. EDA prevents intensive energy consumption at the border sensor nodes and thus provides energy balancing to all the sensor nodes. Then we propose a Location-based Shortest Relay (LSR) that efficiently forwards (or relays) data from a source node to a sink with minimal delay path. Our results demonstrate that SDLS not only provides an efficient and scalable location service, but also reduces the average data communication overhead in scenarios with multiple and moving sinks and sources. PMID:22573964

  11. Massive affordable computing using ARM processors in high energy physics

    NASA Astrophysics Data System (ADS)

    Smith, J. W.; Hamilton, A.

    2015-05-01

    High Performance Computing is relevant in many applications around the world, particularly high energy physics. Experiments such as ATLAS, CMS, ALICE and LHCb generate huge amounts of data which need to be stored and analyzed at server farms located on site at CERN and around the world. Apart from the initial cost of setting up an effective server farm the cost of power consumption and cooling are significant. The proposed solution to reduce costs without losing performance is to make use of ARM® processors found in nearly all smartphones and tablet computers. Their low power consumption, low cost and respectable processing speed makes them an interesting choice for future large scale parallel data processing centers. Benchmarks on the CortexTM-A series of ARM® processors including the HPL and PMBW suites will be presented as well as preliminary results from the PROOF benchmark in the context of high energy physics will be analyzed.

  12. A computer modeling tool for comparing novel ICD electrode orientations in children and adults.

    PubMed

    Jolley, Matthew; Stinstra, Jeroen; Pieper, Steve; Macleod, Rob; Brooks, Dana H; Cecchin, Frank; Triedman, John K

    2008-04-01

    Use of implantable cardiac defibrillators (ICDs) in children and patients with congenital heart disease is complicated by body size and anatomy. A variety of creative implantation techniques has been used empirically in these groups on an ad hoc basis. To rationalize ICD placement in special populations, we used subject-specific, image-based finite element models (FEMs) to compare electric fields and expected defibrillation thresholds (DFTs) using standard and novel electrode configurations. FEMs were created by segmenting normal torso computed tomography scans of subjects ages 2, 10, and 29 years and 1 adult with congenital heart disease into tissue compartments, meshing, and assigning tissue conductivities. The FEMs were modified by interactive placement of ICD electrode models in clinically relevant electrode configurations, and metrics of relative defibrillation safety and efficacy were calculated. Predicted DFTs for standard transvenous configurations were comparable with published results. Although transvenous systems generally predicted lower DFTs, a variety of extracardiac orientations were also predicted to be comparably effective in children and adults. Significant trend effects on DFTs were associated with body size and electrode length. In many situations, small alterations in electrode placement and patient anatomy resulted in significant variation of predicted DFT. We also show patient-specific use of this technique for optimization of electrode placement. Image-based FEMs allow predictive modeling of defibrillation scenarios and predict large changes in DFTs with clinically relevant variations of electrode placement. Extracardiac ICDs are predicted to be effective in both children and adults. This approach may aid both ICD development and patient-specific optimization of electrode placement. Further development and validation are needed for clinical or industrial utilization.

  13. Liquid rocket performance computer model with distributed energy release

    NASA Technical Reports Server (NTRS)

    Combs, L. P.

    1972-01-01

    Development of a computer program for analyzing the effects of bipropellant spray combustion processes on liquid rocket performance is described and discussed. The distributed energy release (DER) computer program was designed to become part of the JANNAF liquid rocket performance evaluation methodology and to account for performance losses associated with the propellant combustion processes, e.g., incomplete spray gasification, imperfect mixing between sprays and their reacting vapors, residual mixture ratio striations in the flow, and two-phase flow effects. The DER computer program begins by initializing the combustion field at the injection end of a conventional liquid rocket engine, based on injector and chamber design detail, and on propellant and combustion gas properties. It analyzes bipropellant combustion, proceeding stepwise down the chamber from those initial conditions through the nozzle throat.

  14. IR Spectra and Bond Energies Computed Using DFT

    NASA Technical Reports Server (NTRS)

    Bauschlicher, Charles; Andrews, Lester; Arnold, James (Technical Monitor)

    2000-01-01

    The combination of density functional theory (DFT) frequencies and infrared (IR) intensities and experimental spectra is a very powerful tool in the identification of molecules and ions. The computed and measured isotopic ratios make the identification much more secure than frequencies and intensities alone. This will be illustrated using several examples, such as Mn(CO)n and Mn(CO)n-. The accuracy of DFT metal-ligand bond energies will also be discussed.

  15. KEYNOTE: Simulation, computation, and the Global Nuclear Energy Partnership

    NASA Astrophysics Data System (ADS)

    Reis, Victor, Dr.

    2006-01-01

    Dr. Victor Reis delivered the keynote talk at the closing session of the conference. The talk was forward looking and focused on the importance of advanced computing for large-scale nuclear energy goals such as Global Nuclear Energy Partnership (GNEP). Dr. Reis discussed the important connections of GNEP to the Scientific Discovery through Advanced Computing (SciDAC) program and the SciDAC research portfolio. In the context of GNEP, Dr. Reis talked about possible fuel leasing configurations, strategies for their implementation, and typical fuel cycle flow sheets. A major portion of the talk addressed lessons learnt from ‘Science Based Stockpile Stewardship’ and the Accelerated Strategic Computing Initiative (ASCI) initiative and how they can provide guidance for advancing GNEP and SciDAC goals. Dr. Reis’s colorful and informative presentation included international proverbs, quotes and comments, in tune with the international flavor that is part of the GNEP philosophy and plan. He concluded with a positive and motivating outlook for peaceful nuclear energy and its potential to solve global problems. An interview with Dr. Reis, addressing some of the above issues, is the cover story of Issue 2 of the SciDAC Review and available at http://www.scidacreview.org This summary of Dr. Reis’s PowerPoint presentation was prepared by Institute of Physics Publishing, the complete PowerPoint version of Dr. Reis’s talk at SciDAC 2006 is given as a multimedia attachment to this summary.

  16. Energies and 2'-Hydroxyl Group Orientations of RNA Backbone Conformations. Benchmark CCSD(T)/CBS Database, Electronic Analysis, and Assessment of DFT Methods and MD Simulations.

    PubMed

    Mládek, Arnošt; Banáš, Pavel; Jurečka, Petr; Otyepka, Michal; Zgarbová, Marie; Šponer, Jiří

    2014-01-14

    Sugar-phosphate backbone is an electronically complex molecular segment imparting RNA molecules high flexibility and architectonic heterogeneity necessary for their biological functions. The structural variability of RNA molecules is amplified by the presence of the 2'-hydroxyl group, capable of forming multitude of intra- and intermolecular interactions. Bioinformatics studies based on X-ray structure database revealed that RNA backbone samples at least 46 substates known as rotameric families. The present study provides a comprehensive analysis of RNA backbone conformational preferences and 2'-hydroxyl group orientations. First, we create a benchmark database of estimated CCSD(T)/CBS relative energies of all rotameric families and test performance of dispersion-corrected DFT-D3 methods and molecular mechanics in vacuum and in continuum solvent. The performance of the DFT-D3 methods is in general quite satisfactory. The B-LYP-D3 method provides the best trade-off between accuracy and computational demands. B3-LYP-D3 slightly outperforms the new PW6B95-D3 and MPW1B95-D3 and is the second most accurate density functional of the study. The best agreement with CCSD(T)/CBS is provided by DSD-B-LYP-D3 double-hybrid functional, although its large-scale applications may be limited by high computational costs. Molecular mechanics does not reproduce the fine energy differences between the RNA backbone substates. We also demonstrate that the differences in the magnitude of the hyperconjugation effect do not correlate with the energy ranking of the backbone conformations. Further, we investigated the 2'-hydroxyl group orientation preferences. For all families, we conducted a QM and MM hydroxyl group rigid scan in gas phase and solvent. We then carried out set of explicit solvent MD simulations of folded RNAs and analyze 2'-hydroxyl group orientations of different backbone families in MD. The solvent energy profiles determined primarily by the sugar pucker match well with the

  17. A Crafts-Oriented Approach to Computing in High School: Introducing Computational Concepts, Practices, and Perspectives with Electronic Textiles

    ERIC Educational Resources Information Center

    Kafai, Yasmin B.; Lee, Eunkyoung; Searle, Kristin; Fields, Deborah; Kaplan, Eliot; Lui, Debora

    2014-01-01

    In this article, we examine the use of electronic textiles (e-textiles) for introducing key computational concepts and practices while broadening perceptions about computing. The starting point of our work was the design and implementation of a curriculum module using the LilyPad Arduino in a pre-AP high school computer science class. To…

  18. A Crafts-Oriented Approach to Computing in High School: Introducing Computational Concepts, Practices, and Perspectives with Electronic Textiles

    ERIC Educational Resources Information Center

    Kafai, Yasmin B.; Lee, Eunkyoung; Searle, Kristin; Fields, Deborah; Kaplan, Eliot; Lui, Debora

    2014-01-01

    In this article, we examine the use of electronic textiles (e-textiles) for introducing key computational concepts and practices while broadening perceptions about computing. The starting point of our work was the design and implementation of a curriculum module using the LilyPad Arduino in a pre-AP high school computer science class. To…

  19. Energy and time determine scaling in biological and computer designs.

    PubMed

    Moses, Melanie; Bezerra, George; Edwards, Benjamin; Brown, James; Forrest, Stephanie

    2016-08-19

    Metabolic rate in animals and power consumption in computers are analogous quantities that scale similarly with size. We analyse vascular systems of mammals and on-chip networks of microprocessors, where natural selection and human engineering, respectively, have produced systems that minimize both energy dissipation and delivery times. Using a simple network model that simultaneously minimizes energy and time, our analysis explains empirically observed trends in the scaling of metabolic rate in mammals and power consumption and performance in microprocessors across several orders of magnitude in size. Just as the evolutionary transitions from unicellular to multicellular animals in biology are associated with shifts in metabolic scaling, our model suggests that the scaling of power and performance will change as computer designs transition to decentralized multi-core and distributed cyber-physical systems. More generally, a single energy-time minimization principle may govern the design of many complex systems that process energy, materials and information.This article is part of the themed issue 'The major synthetic evolutionary transitions'. © 2016 The Author(s).

  20. Efficient free energy calculations of quantum systems through computer simulations

    NASA Astrophysics Data System (ADS)

    Antonelli, Alex; Ramirez, Rafael; Herrero, Carlos; Hernandez, Eduardo

    2009-03-01

    In general, the classical limit is assumed in computer simulation calculations of free energy. This approximation, however, is not justifiable for a class of systems in which quantum contributions for the free energy cannot be neglected. The inclusion of quantum effects is important for the determination of reliable phase diagrams of these systems. In this work, we present a new methodology to compute the free energy of many-body quantum systems [1]. This methodology results from the combination of the path integral formulation of statistical mechanics and efficient non-equilibrium methods to estimate free energy, namely, the adiabatic switching and reversible scaling methods. A quantum Einstein crystal is used as a model to show the accuracy and reliability the methodology. This new method is applied to the calculation of solid-liquid coexistence properties of neon. Our findings indicate that quantum contributions to properties such as, melting point, latent heat of fusion, entropy of fusion, and slope of melting line can be up to 10% of the calculated values using the classical approximation. [1] R. M. Ramirez, C. P. Herrero, A. Antonelli, and E. R. Hernández, Journal of Chemical Physics 129, 064110 (2008)

  1. Energy-resolved computed tomography: first experimental results.

    PubMed

    Shikhaliev, Polad M

    2008-10-21

    First experimental results with energy-resolved computed tomography (CT) are reported. The contrast-to-noise ratio (CNR) in CT has been improved with x-ray energy weighting for the first time. Further, x-ray energy weighting improved the CNR in material decomposition CT when applied to CT projections prior to dual-energy subtraction. The existing CT systems use an energy (charge) integrating x-ray detector that provides a signal proportional to the energy of the x-ray photon. Thus, the x-ray photons with lower energies are scored less than those with higher energies. This underestimates contribution of lower energy photons that would provide higher contrast. The highest CNR can be achieved if the x-ray photons are scored by a factor that would increase as the x-ray energy decreases. This could be performed by detecting each x-ray photon separately and measuring its energy. The energy selective CT data could then be saved, and any weighting factor could be applied digitally to a detected x-ray photon. The CT system includes a photon counting detector with linear arrays of pixels made from cadmium zinc telluride (CZT) semiconductor. A cylindrical phantom with 10.2 cm diameter made from tissue-equivalent material was used for CT imaging. The phantom included contrast elements representing calcifications, iodine, adipose and glandular tissue. The x-ray tube voltage was 120 kVp. The energy selective CT data were acquired, and used to generate energy-weighted and material-selective CT images. The energy-weighted and material decomposition CT images were generated using a single CT scan at a fixed x-ray tube voltage. For material decomposition the x-ray spectrum was digitally spilt into low- and high-energy parts and dual-energy subtraction was applied. The x-ray energy weighting resulted in CNR improvement of calcifications and iodine by a factor of 1.40 and 1.63, respectively, as compared to conventional charge integrating CT. The x-ray energy weighting was also applied

  2. Energy-resolved computed tomography: first experimental results

    NASA Astrophysics Data System (ADS)

    Shikhaliev, Polad M.

    2008-10-01

    First experimental results with energy-resolved computed tomography (CT) are reported. The contrast-to-noise ratio (CNR) in CT has been improved with x-ray energy weighting for the first time. Further, x-ray energy weighting improved the CNR in material decomposition CT when applied to CT projections prior to dual-energy subtraction. The existing CT systems use an energy (charge) integrating x-ray detector that provides a signal proportional to the energy of the x-ray photon. Thus, the x-ray photons with lower energies are scored less than those with higher energies. This underestimates contribution of lower energy photons that would provide higher contrast. The highest CNR can be achieved if the x-ray photons are scored by a factor that would increase as the x-ray energy decreases. This could be performed by detecting each x-ray photon separately and measuring its energy. The energy selective CT data could then be saved, and any weighting factor could be applied digitally to a detected x-ray photon. The CT system includes a photon counting detector with linear arrays of pixels made from cadmium zinc telluride (CZT) semiconductor. A cylindrical phantom with 10.2 cm diameter made from tissue-equivalent material was used for CT imaging. The phantom included contrast elements representing calcifications, iodine, adipose and glandular tissue. The x-ray tube voltage was 120 kVp. The energy selective CT data were acquired, and used to generate energy-weighted and material-selective CT images. The energy-weighted and material decomposition CT images were generated using a single CT scan at a fixed x-ray tube voltage. For material decomposition the x-ray spectrum was digitally spilt into low- and high-energy parts and dual-energy subtraction was applied. The x-ray energy weighting resulted in CNR improvement of calcifications and iodine by a factor of 1.40 and 1.63, respectively, as compared to conventional charge integrating CT. The x-ray energy weighting was also applied

  3. Strong Recurrent Networks Compute the Orientation-Tuning of Surround Modulation in Primate V1

    PubMed Central

    Shushruth, S.; Mangapathy, Pradeep; Ichida, Jennifer M.; Bressloff, Paul C.; Schwabe, Lars; Angelucci, Alessandra

    2012-01-01

    In macaque primary visual cortex (V1) neuronal responses to stimuli inside the receptive field (RF) are modulated by stimuli in the RF surround. This modulation is orientation-specific. Previous studies suggested that for some cells this specificity may not be fixed, but changes with the stimulus orientation presented to the RF. We demonstrate, in recording studies, that this tuning behavior is instead highly prevalent in V1 and, in theoretical work, that it arises only if V1 operates in a regime of strong local recurrence. Strongest surround suppression occurs when the stimuli in the RF and the surround are iso-oriented, and strongest facilitation when the stimuli are cross-oriented. This is the case even when the RF is sub-optimally activated by a stimulus of non-preferred orientation, but only if this stimulus can activate the cell when presented alone. This tuning behavior emerges from the interaction of lateral inhibition (via the surround pathways), which is tuned to the RF’s preferred orientation, with weakly-tuned, but strong, local recurrent connections, causing maximal withdrawal of recurrent excitation at the feedforward input orientation. Thus, horizontal and feedback modulation of strong recurrent circuits allows the tuning of contextual effects to change with changing feedforward inputs. PMID:22219292

  4. Computed Potential Energy Surfaces and Minimum Energy Pathway for Chemical Reactions

    NASA Technical Reports Server (NTRS)

    Walch, Stephen P.; Langhoff, S. R. (Technical Monitor)

    1994-01-01

    Computed potential energy surfaces are often required for computation of such observables as rate constants as a function of temperature, product branching ratios, and other detailed properties. We have found that computation of the stationary points/reaction pathways using CASSCF/derivative methods, followed by use of the internally contracted CI method with the Dunning correlation consistent basis sets to obtain accurate energetics, gives useful results for a number of chemically important systems. Applications to complex reactions leading to NO and soot formation in hydrocarbon combustion are discussed.

  5. Computed Potential Energy Surfaces and Minimum Energy Pathway for Chemical Reactions

    NASA Technical Reports Server (NTRS)

    Walch, Stephen P.; Langhoff, S. R. (Technical Monitor)

    1994-01-01

    Computed potential energy surfaces are often required for computation of such observables as rate constants as a function of temperature, product branching ratios, and other detailed properties. We have found that computation of the stationary points/reaction pathways using CASSCF/derivative methods, followed by use of the internally contracted CI method with the Dunning correlation consistent basis sets to obtain accurate energetics, gives useful results for a number of chemically important systems. Applications to complex reactions leading to NO and soot formation in hydrocarbon combustion are discussed.

  6. Orientation dependences of surface morphologies and energies of iron-gallium alloys

    NASA Astrophysics Data System (ADS)

    Costa, Marcio; Wang, Hui; Hu, Jun; Wu, Ruqian; Na, Suok-Min; Chun, Hyunsuk; Flatau, Alison B.

    2016-05-01

    We investigated the surface energies of several low-index surfaces of the D03-type FeGa alloys (Galfenol), using density functional theory (DFT) simulations and contact angle measurements. DFT calculations predict that (1) the Ga-covered (110) surface of Galfenol is more stable in the Ga-rich condition, while Ga-covered (001) surface of Galfenol become more favorable in Ga-poor condition; and (2) a full Ga overlayer tends to form on top of Galfenol surfaces regardless their orientation, both in agreement with the experimental observation. We also studied Ga segregation in the bcc Fe matrix in order to explore the possibility of Ga precipitation away from Fe. It was found that the Fe-Ga separation is unlikely to occur since Ga diffusion toward the surface is effectively self-stopped once the Ga overlayers form on the facets.

  7. It takes a village: supporting inquiry- and equity-oriented computer science pedagogy through a professional learning community

    NASA Astrophysics Data System (ADS)

    Ryoo, Jean; Goode, Joanna; Margolis, Jane

    2015-10-01

    This article describes the importance that high school computer science teachers place on a teachers' professional learning community designed around an inquiry- and equity-oriented approach for broadening participation in computing. Using grounded theory to analyze four years of teacher surveys and interviews from the Exploring Computer Science (ECS) program in the Los Angeles Unified School District, this article describes how participating in professional development activities purposefully aimed at fostering a teachers' professional learning community helps ECS teachers make the transition to an inquiry-based classroom culture and break professional isolation. This professional learning community also provides experiences that challenge prevalent deficit notions and stereotypes about which students can or cannot excel in computer science.

  8. Energy summation method for energy loss computation in radial distribution networks

    SciTech Connect

    Taleski, R.; Rajicic, D.

    1996-05-01

    A method for energy loss calculation in radial distribution networks is presented. It is based on the statistical representation of the influence of different load curves in the network upon element power flows and on the oriented ordering of the network elements. Also, the paper proposes the use of different, but constant, voltages at each node, instead of nominal voltage at all nodes. The procedure is very simple, and it involves four steps: element ordering, calculation of second moments, power flow calculation with average loads at nodes, and energy calculation in network elements. The presented results illustrate that the algorithm has advantages over methods that use nominal voltage at each node for accuracy, and advantages over methods that calculate accurate energy losses for speed.

  9. Dictionary-based image denoising for dual energy computed tomography

    NASA Astrophysics Data System (ADS)

    Mechlem, Korbinian; Allner, Sebastian; Mei, Kai; Pfeiffer, Franz; Noël, Peter B.

    2016-03-01

    Compared to conventional computed tomography (CT), dual energy CT allows for improved material decomposition by conducting measurements at two distinct energy spectra. Since radiation exposure is a major concern in clinical CT, there is a need for tools to reduce the noise level in images while preserving diagnostic information. One way to achieve this goal is the application of image-based denoising algorithms after an analytical reconstruction has been performed. We have developed a modified dictionary denoising algorithm for dual energy CT aimed at exploiting the high spatial correlation between between images obtained from different energy spectra. Both the low-and high energy image are partitioned into small patches which are subsequently normalized. Combined patches with improved signal-to-noise ratio are formed by a weighted addition of corresponding normalized patches from both images. Assuming that corresponding low-and high energy image patches are related by a linear transformation, the signal in both patches is added coherently while noise is neglected. Conventional dictionary denoising is then performed on the combined patches. Compared to conventional dictionary denoising and bilateral filtering, our algorithm achieved superior performance in terms of qualitative and quantitative image quality measures. We demonstrate, in simulation studies, that this approach can produce 2d-histograms of the high- and low-energy reconstruction which are characterized by significantly improved material features and separation. Moreover, in comparison to other approaches that attempt denoising without simultaneously using both energy signals, superior similarity to the ground truth can be found with our proposed algorithm.

  10. Convolutional networks for fast, energy-efficient neuromorphic computing

    PubMed Central

    Esser, Steven K.; Merolla, Paul A.; Arthur, John V.; Cassidy, Andrew S.; Appuswamy, Rathinakumar; Andreopoulos, Alexander; Berg, David J.; McKinstry, Jeffrey L.; Melano, Timothy; Barch, Davis R.; di Nolfo, Carmelo; Datta, Pallab; Amir, Arnon; Taba, Brian; Flickner, Myron D.; Modha, Dharmendra S.

    2016-01-01

    Deep networks are now able to achieve human-level performance on a broad spectrum of recognition tasks. Independently, neuromorphic computing has now demonstrated unprecedented energy-efficiency through a new chip architecture based on spiking neurons, low precision synapses, and a scalable communication network. Here, we demonstrate that neuromorphic computing, despite its novel architectural primitives, can implement deep convolution networks that (i) approach state-of-the-art classification accuracy across eight standard datasets encompassing vision and speech, (ii) perform inference while preserving the hardware’s underlying energy-efficiency and high throughput, running on the aforementioned datasets at between 1,200 and 2,600 frames/s and using between 25 and 275 mW (effectively >6,000 frames/s per Watt), and (iii) can be specified and trained using backpropagation with the same ease-of-use as contemporary deep learning. This approach allows the algorithmic power of deep learning to be merged with the efficiency of neuromorphic processors, bringing the promise of embedded, intelligent, brain-inspired computing one step closer. PMID:27651489

  11. Computing at the leading edge: Research in the energy sciences

    SciTech Connect

    Mirin, A.A.; Van Dyke, P.T.

    1994-02-01

    The purpose of this publication is to highlight selected scientific challenges that have been undertaken by the DOE Energy Research community. The high quality of the research reflected in these contributions underscores the growing importance both to the Grand Challenge scientific efforts sponsored by DOE and of the related supporting technologies that the National Energy Research Supercomputer Center (NERSC) and other facilities are able to provide. The continued improvement of the computing resources available to DOE scientists is prerequisite to ensuring their future progress in solving the Grand Challenges. Titles of articles included in this publication include: the numerical tokamak project; static and animated molecular views of a tumorigenic chemical bound to DNA; toward a high-performance climate systems model; modeling molecular processes in the environment; lattice Boltzmann models for flow in porous media; parallel algorithms for modeling superconductors; parallel computing at the Superconducting Super Collider Laboratory; the advanced combustion modeling environment; adaptive methodologies for computational fluid dynamics; lattice simulations of quantum chromodynamics; simulating high-intensity charged-particle beams for the design of high-power accelerators; electronic structure and phase stability of random alloys.

  12. Convolutional networks for fast, energy-efficient neuromorphic computing.

    PubMed

    Esser, Steven K; Merolla, Paul A; Arthur, John V; Cassidy, Andrew S; Appuswamy, Rathinakumar; Andreopoulos, Alexander; Berg, David J; McKinstry, Jeffrey L; Melano, Timothy; Barch, Davis R; di Nolfo, Carmelo; Datta, Pallab; Amir, Arnon; Taba, Brian; Flickner, Myron D; Modha, Dharmendra S

    2016-10-11

    Deep networks are now able to achieve human-level performance on a broad spectrum of recognition tasks. Independently, neuromorphic computing has now demonstrated unprecedented energy-efficiency through a new chip architecture based on spiking neurons, low precision synapses, and a scalable communication network. Here, we demonstrate that neuromorphic computing, despite its novel architectural primitives, can implement deep convolution networks that (i) approach state-of-the-art classification accuracy across eight standard datasets encompassing vision and speech, (ii) perform inference while preserving the hardware's underlying energy-efficiency and high throughput, running on the aforementioned datasets at between 1,200 and 2,600 frames/s and using between 25 and 275 mW (effectively >6,000 frames/s per Watt), and (iii) can be specified and trained using backpropagation with the same ease-of-use as contemporary deep learning. This approach allows the algorithmic power of deep learning to be merged with the efficiency of neuromorphic processors, bringing the promise of embedded, intelligent, brain-inspired computing one step closer.

  13. RunMC—an object-oriented analysis framework for Monte Carlo simulation of high-energy particle collisions

    NASA Astrophysics Data System (ADS)

    Chekanov, S.

    2005-12-01

    RunMC is an object-oriented framework aimed to generate and to analyse high-energy collisions of elementary particles using Monte Carlo simulations. This package, being based on C++ adopted by CERN as the main programming language for the LHC experiments, provides a common interface to different Monte Carlo models using modern physics libraries. Physics calculations (projects) can easily be loaded and saved as external modules. This simplifies the development of complicated calculations for high-energy physics in large collaborations. This desktop program is open-source licensed and is available on the LINUX and Windows/Cygwin platforms. Program summaryTitle of program: RunMC version 3.3 Catalogue identifier: ADWH Program summary URL:http://cpc.cs.qub.ac.uk/summaries/ADWH Program obtainable from:CPC Program Library, Queen's University of Belfast, N. Ireland Computer: x86, SGI, Sun Microsystems Operating system: Linux, Windows/Cygwin Memory required: 32 Mbytes No. of bits in a word: 32 No. of processors used: 1 Parallelized?: No No of lines in distributed program, including test data, etc.:≈1000000 No of bytes in distributed program, including test data, etc.: 22 464 383 Distribution format: tar.gz Typical running time: 0.004-0.01 s per event Programming language used: C/C++, Fortran, Java, bash Program requirements: g77, g++, make, X11, Java JRE1.4 and higher Nature of the physical problem: Simulation of high-energy collisions of elementary particles Method of solution: Monte Carlo method External libraries: CLHEP, ROOT, CERNLIB with PDFLIB References:http://hepforge.cedar.ac.uk/runmc/, http://www.hep.anl.gov/chakanau/runmc/

  14. Energy and time determine scaling in biological and computer designs

    PubMed Central

    Bezerra, George; Edwards, Benjamin; Brown, James; Forrest, Stephanie

    2016-01-01

    Metabolic rate in animals and power consumption in computers are analogous quantities that scale similarly with size. We analyse vascular systems of mammals and on-chip networks of microprocessors, where natural selection and human engineering, respectively, have produced systems that minimize both energy dissipation and delivery times. Using a simple network model that simultaneously minimizes energy and time, our analysis explains empirically observed trends in the scaling of metabolic rate in mammals and power consumption and performance in microprocessors across several orders of magnitude in size. Just as the evolutionary transitions from unicellular to multicellular animals in biology are associated with shifts in metabolic scaling, our model suggests that the scaling of power and performance will change as computer designs transition to decentralized multi-core and distributed cyber-physical systems. More generally, a single energy–time minimization principle may govern the design of many complex systems that process energy, materials and information. This article is part of the themed issue ‘The major synthetic evolutionary transitions’. PMID:27431524

  15. A computational neural model of orientation detection based on multiple guesses: comparison of geometrical and algebraic models.

    PubMed

    Wei, Hui; Ren, Yuan; Wang, Zi Yan

    2013-10-01

    The implementation of Hubel-Wiesel hypothesis that orientation selectivity of a simple cell is based on ordered arrangement of its afferent cells has some difficulties. It requires the receptive fields (RFs) of those ganglion cells (GCs) and LGN cells to be similar in size and sub-structure and highly arranged in a perfect order. It also requires an adequate number of regularly distributed simple cells to match ubiquitous edges. However, the anatomical and electrophysiological evidence is not strong enough to support this geometry-based model. These strict regularities also make the model very uneconomical in both evolution and neural computation. We propose a new neural model based on an algebraic method to estimate orientations. This approach synthesizes the guesses made by multiple GCs or LGN cells and calculates local orientation information subject to a group of constraints. This algebraic model need not obey the constraints of Hubel-Wiesel hypothesis, and is easily implemented with a neural network. By using the idea of a satisfiability problem with constraints, we also prove that the precision and efficiency of this model are mathematically practicable. The proposed model makes clear several major questions which Hubel-Wiesel model does not account for. Image-rebuilding experiments are conducted to check whether this model misses any important boundary in the visual field because of the estimation strategy. This study is significant in terms of explaining the neural mechanism of orientation detection, and finding the circuit structure and computational route in neural networks. For engineering applications, our model can be used in orientation detection and as a simulation platform for cell-to-cell communications to develop bio-inspired eye chips.

  16. Computed Potential Energy Surfaces and Minimum Energy Pathways for Chemical Reactions

    NASA Technical Reports Server (NTRS)

    Walch, Stephen P.; Langhoff, S. R. (Technical Monitor)

    1994-01-01

    Computed potential energy surfaces are often required for computation of such parameters as rate constants as a function of temperature, product branching ratios, and other detailed properties. For some dynamics methods, global potential energy surfaces are required. In this case, it is necessary to obtain the energy at a complete sampling of all the possible arrangements of the nuclei, which are energetically accessible, and then a fitting function must be obtained to interpolate between the computed points. In other cases, characterization of the stationary points and the reaction pathway connecting them is sufficient. These properties may be readily obtained using analytical derivative methods. We have found that computation of the stationary points/reaction pathways using CASSCF/derivative methods, followed by use of the internally contracted CI method to obtain accurate energetics, gives usefull results for a number of chemically important systems. The talk will focus on a number of applications including global potential energy surfaces, H + O2, H + N2, O(3p) + H2, and reaction pathways for complex reactions, including reactions leading to NO and soot formation in hydrocarbon combustion.

  17. Computed Potential Energy Surfaces and Minimum Energy Pathways for Chemical Reactions

    NASA Technical Reports Server (NTRS)

    Walch, Stephen P.; Langhoff, S. R. (Technical Monitor)

    1994-01-01

    Computed potential energy surfaces are often required for computation of such parameters as rate constants as a function of temperature, product branching ratios, and other detailed properties. For some dynamics methods, global potential energy surfaces are required. In this case, it is necessary to obtain the energy at a complete sampling of all the possible arrangements of the nuclei, which are energetically accessible, and then a fitting function must be obtained to interpolate between the computed points. In other cases, characterization of the stationary points and the reaction pathway connecting them is sufficient. These properties may be readily obtained using analytical derivative methods. We have found that computation of the stationary points/reaction pathways using CASSCF/derivative methods, followed by use of the internally contracted CI method to obtain accurate energetics, gives usefull results for a number of chemically important systems. The talk will focus on a number of applications including global potential energy surfaces, H + O2, H + N2, O(3p) + H2, and reaction pathways for complex reactions, including reactions leading to NO and soot formation in hydrocarbon combustion.

  18. Department of Energy Mathematical, Information, and Computational Sciences Division: High Performance Computing and Communications Program

    SciTech Connect

    1996-11-01

    This document is intended to serve two purposes. Its first purpose is that of a program status report of the considerable progress that the Department of Energy (DOE) has made since 1993, the time of the last such report (DOE/ER-0536, The DOE Program in HPCC), toward achieving the goals of the High Performance Computing and Communications (HPCC) Program. The second purpose is that of a summary report of the many research programs administered by the Mathematical, Information, and Computational Sciences (MICS) Division of the Office of Energy Research under the auspices of the HPCC Program and to provide, wherever relevant, easy access to pertinent information about MICS-Division activities via universal resource locators (URLs) on the World Wide Web (WWW).

  19. Department of Energy: MICS (Mathematical Information, and Computational Sciences Division). High performance computing and communications program

    SciTech Connect

    1996-06-01

    This document is intended to serve two purposes. Its first purpose is that of a program status report of the considerable progress that the Department of Energy (DOE) has made since 1993, the time of the last such report (DOE/ER-0536, {open_quotes}The DOE Program in HPCC{close_quotes}), toward achieving the goals of the High Performance Computing and Communications (HPCC) Program. The second purpose is that of a summary report of the many research programs administered by the Mathematical, Information, and Computational Sciences (MICS) Division of the Office of Energy Research under the auspices of the HPCC Program and to provide, wherever relevant, easy access to pertinent information about MICS-Division activities via universal resource locators (URLs) on the World Wide Web (WWW). The information pointed to by the URL is updated frequently, and the interested reader is urged to access the WWW for the latest information.

  20. 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…

  1. Single-exposure dual-energy computed radiography.

    PubMed

    Stewart, B K; Huang, H K

    1990-01-01

    This paper focuses on analysis and development of a single-exposure dual-energy digital radiographic method using computed radiography (Fuji FCR-101 storage phosphor system). A detector sandwich consisting of storage phosphor imaging plates and an interdetector filter is used. The goal of this process is to provide a simple dual-energy method using typical plane-projection radiographic equipment and techniques. This approach exploits the transparency of the storage phosphor plates, using radiographic information that would be otherwise lost, to provide energy selective information essentially as a by-product of the radiographic examination. In order to effectively make use of the large dynamic range of the storage phosphor imaging plates (10,000:1), a computed radiography image reading mode of fixed analog-to-digital converter gain and variable photomultiplier sensitivity provides image data which can be related to relative incident exposure for export to the decomposition algorithm. Scatter rejection requirements necessitated crossed 12:1 grids for a field size of 36 x 36 cm. Optimal technique parameters obtained from computer simulation through minimization of the aluminum and Plexiglas equivalent image uncertainty under conditions of constant absorbed does resulted as: 100 kVp using a 0.15-mm-thick tin (Sn) interdetector filter for the lung field. This yields a surface exposure of 23 mR and a surface absorbed dose of 0.26 mGy for a 23-cm-thick chest. Clinical application in evaluation of the solitary pulmonary nodule is discussed, along with an image set demonstrating this application.

  2. PRaVDA: High Energy Physics towards proton Computed Tomography

    NASA Astrophysics Data System (ADS)

    Price, T.

    2016-07-01

    Proton radiotherapy is an increasingly popular modality for treating cancers of the head and neck, and in paediatrics. To maximise the potential of proton radiotherapy it is essential to know the distribution, and more importantly the proton stopping powers, of the body tissues between the proton beam and the tumour. A stopping power map could be measured directly, and uncertainties in the treatment vastly reduce, if the patient was imaged with protons instead of conventional x-rays. Here we outline the application of technologies developed for High Energy Physics to provide clinical-quality proton Computed Tomography, in so reducing range uncertainties and enhancing the treatment of cancer.

  3. Computational Modeling of Carbon Nanostructures for Energy Storage Applications

    SciTech Connect

    Feng, Guang; Huang, Jingsong; Qiao, Rui; Sumpter, Bobby G; Meunier, Vincent

    2010-01-01

    We present a theoretical model for electrical double layers formed by ion adsorption in nanoscale carbon pores. In this work a combination of computational methods, including first-principles and classical modeling, are used to explain the onset of an anomalous increase in capacitance for small pores. The study highlights the key role played by pore curvature and nanoconfinement on the capacitance performance. We emphasize the role of modeling in providing a precise understanding of the processes responsible for capacitive energy storage, and how simulations can be used to enhance desired properties and suppress unwanted ones.

  4. Incorporation of the TIP4P water model into a continuum solvent for computing solvation free energy

    NASA Astrophysics Data System (ADS)

    Yang, Pei-Kun

    2014-10-01

    The continuum solvent model is one of the commonly used strategies to compute solvation free energy especially for large-scale conformational transitions such as protein folding or to calculate the binding affinity of protein-protein/ligand interactions. However, the dielectric polarization for computing solvation free energy from the continuum solvent is different than that obtained from molecular dynamic simulations. To mimic the dielectric polarization surrounding a solute in molecular dynamic simulations, the first-shell water molecules was modeled using a charge distribution of TIP4P in a hard sphere; the time-averaged charge distribution from the first-shell water molecules were estimated based on the coordination number of the solute, and the orientation distribution of the first-shell waters and the intermediate water molecules were treated as that of a bulk solvent. Based on this strategy, an equation describing the solvation free energy of ions was derived.

  5. The Role and Design of Computer Studies in a Research-Oriented Translation Program.

    ERIC Educational Resources Information Center

    Meyer, Ingrid

    1991-01-01

    Notes the increasing use of computers by professional translators. Argues that instruction in translation systems should prepare students for both the receiving and production ends of machine translation systems. Discusses considerations for the design of computer translation studies. Includes a course outline from a computer translation seminar.…

  6. Computational study of the interplay between intermolecular interactions and CO2 orientations in type I hydrates.

    PubMed

    Pérez-Rodríguez, M; Vidal-Vidal, A; Míguez, J M; Blas, F J; Torré, J-P; Piñeiro, M M

    2017-01-25

    Carbon dioxide (CO2) molecules show a rich orientation landscape when they are enclathrated in type I hydrates. Previous studies have described experimentally their preferential orientations, and some theoretical works have explained, but only partially, these experimental results. In the present paper, we use classical molecular dynamics and electronic density functional theory to advance in the theoretical description of CO2 orientations within type I hydrates. Our results are fully compatible with those previously reported, both theoretical and experimental, the geometric shape of the cavities in hydrate being, and therefore, the steric constraints, responsible for some (but not all) preferential angles. In addition, our calculations also show that guest-guest interactions in neighbouring cages are a key factor to explain the remaining experimental angles. Besides the implication concerning equation of state hydrate modeling approximations, the conclusion is that these guest-guest interactions should not be neglected, contrary to the usual practice.

  7. Computational assessment of several hydrogen-free high energy compounds.

    PubMed

    Tan, Bisheng; Huang, Ming; Long, Xinping; Li, Jinshan; Fan, Guijuan

    2016-01-01

    Tetrazino-tetrazine-tetraoxide (TTTO) is an attractive high energy compound, but unfortunately, it is not yet experimentally synthesized so far. Isomerization of TTTO leads to its five isomers, bond-separation energies were empolyed to compare the global stability of six compounds, it is found that isomer 1 has the highest bond-separation energy (1204.6kJ/mol), compared with TTTO (1151.2kJ/mol); thermodynamic properties of six compounds were theoretically calculated, including standard formation enthalpies (solid and gaseous), standard fusion enthalpies, standard vaporation enthalpies, standard sublimation enthalpies, lattice energies and normal melting points, normal boiling points; their detonation performances were also computed, including detonation heat (Q, cal/g), detonation velocity (D, km/s), detonation pressure (P, GPa) and impact sensitivity (h50, cm), compared with TTTO (Q=1311.01J/g, D=9.228km/s, P=40.556GPa, h50=12.7cm), isomer 5 exhibites better detonation performances (Q=1523.74J/g, D=9.389km/s, P=41.329GPa, h50= 28.4cm).

  8. Aiding Design of Wave Energy Converters via Computational Simulations

    NASA Astrophysics Data System (ADS)

    Jebeli Aqdam, Hejar; Ahmadi, Babak; Raessi, Mehdi; Tootkaboni, Mazdak

    2015-11-01

    With the increasing interest in renewable energy sources, wave energy converters will continue to gain attention as a viable alternative to current electricity production methods. It is therefore crucial to develop computational tools for the design and analysis of wave energy converters. A successful design requires balance between the design performance and cost. Here an analytical solution is used for the approximate analysis of interactions between a flap-type wave energy converter (WEC) and waves. The method is verified using other flow solvers and experimental test cases. Then the model is used in conjunction with a powerful heuristic optimization engine, Charged System Search (CSS) to explore the WEC design space. CSS is inspired by charged particles behavior. It searches the design space by considering candidate answers as charged particles and moving them based on the Coulomb's laws of electrostatics and Newton's laws of motion to find the global optimum. Finally the impacts of changes in different design parameters on the power takeout of the superior WEC designs are investigated. National Science Foundation, CBET-1236462.

  9. Computational Fluid Dynamics Investigation of Human Aspiration in Low-Velocity Air: Orientation Effects on Mouth-Breathing Simulations

    PubMed Central

    Anthony, T. Renée

    2013-01-01

    Computational fluid dynamics was used to investigate particle aspiration efficiency in low-moving air typical of occupational settings (0.1–0.4 m s−1). Fluid flow surrounding an inhaling humanoid form and particle trajectories traveling into the mouth were simulated for seven discrete orientations relative to the oncoming wind (0°, 15°, 30°, 60°, 90°, 135° and 180°). Three continuous inhalation velocities (1.81, 4.33, and 12.11 m s−1), representing the mean inhalation velocity associated with sinusoidal at-rest, moderate, and heavy breathing (7.5, 20.8, and 50.3 l min−1, respectively) were simulated. These simulations identified a decrease in aspiration efficiency below the inhalable particulate mass (IPM) criterion of 0.5 for large particles, with no aspiration of particles 100 µm and larger for at-rest breathing and no aspiration of particles 116 µm for moderate breathing, over all freestream velocities and orientations relative to the wind. For particles smaller than 100 µm, orientation-averaged aspiration efficiency exceeded the IPM criterion, with increased aspiration efficiency as freestream velocity decreased. Variability in aspiration efficiencies between velocities was low for small (<22 µm) particles, but increased with increasing particle size over the range of conditions studied. Orientation-averaged simulation estimates of aspiration efficiency agree with the linear form of the proposed linear low-velocity inhalable convention through 100 µm, based on laboratory studies using human mannequins. PMID:23316076

  10. Computational fluid dynamics investigation of human aspiration in low-velocity air: orientation effects on mouth-breathing simulations.

    PubMed

    Anthony, T Renée; Anderson, Kimberly R

    2013-07-01

    Computational fluid dynamics was used to investigate particle aspiration efficiency in low-moving air typical of occupational settings (0.1-0.4 m s(-1)). Fluid flow surrounding an inhaling humanoid form and particle trajectories traveling into the mouth were simulated for seven discrete orientations relative to the oncoming wind (0°, 15°, 30°, 60°, 90°, 135° and 180°). Three continuous inhalation velocities (1.81, 4.33, and 12.11 m s(-1)), representing the mean inhalation velocity associated with sinusoidal at-rest, moderate, and heavy breathing (7.5, 20.8, and 50.3 l min(-1), respectively) were simulated. These simulations identified a decrease in aspiration efficiency below the inhalable particulate mass (IPM) criterion of 0.5 for large particles, with no aspiration of particles 100 µm and larger for at-rest breathing and no aspiration of particles 116 µm for moderate breathing, over all freestream velocities and orientations relative to the wind. For particles smaller than 100 µm, orientation-averaged aspiration efficiency exceeded the IPM criterion, with increased aspiration efficiency as freestream velocity decreased. Variability in aspiration efficiencies between velocities was low for small (<22 µm) particles, but increased with increasing particle size over the range of conditions studied. Orientation-averaged simulation estimates of aspiration efficiency agree with the linear form of the proposed linear low-velocity inhalable convention through 100 µm, based on laboratory studies using human mannequins.

  11. The impact of goal-oriented task design on neurofeedback learning for brain-computer interface control.

    PubMed

    McWhinney, S R; Tremblay, A; Boe, S G; Bardouille, T

    2017-07-08

    Neurofeedback training teaches individuals to modulate brain activity by providing real-time feedback and can be used for brain-computer interface control. The present study aimed to optimize training by maximizing engagement through goal-oriented task design. Participants were shown either a visual display or a robot, where each was manipulated using motor imagery (MI)-related electroencephalography signals. Those with the robot were instructed to quickly navigate grid spaces, as the potential for goal-oriented design to strengthen learning was central to our investigation. Both groups were hypothesized to show increased magnitude of these signals across 10 sessions, with the greatest gains being seen in those navigating the robot due to increased engagement. Participants demonstrated the predicted increase in magnitude, with no differentiation between hemispheres. Participants navigating the robot showed stronger left-hand MI increases than those with the computer display. This is likely due to success being reliant on maintaining strong MI-related signals. While older participants showed stronger signals in early sessions, this trend later reversed, suggesting greater natural proficiency but reduced flexibility. These results demonstrate capacity for modulating neurofeedback using MI over a series of training sessions, using tasks of varied design. Importantly, the more goal-oriented robot control task resulted in greater improvements.

  12. Group-oriented coordination models for distributed client-server computing

    NASA Technical Reports Server (NTRS)

    Adler, Richard M.; Hughes, Craig S.

    1994-01-01

    This paper describes group-oriented control models for distributed client-server interactions. These models transparently coordinate requests for services that involve multiple servers, such as queries across distributed databases. Specific capabilities include: decomposing and replicating client requests; dispatching request subtasks or copies to independent, networked servers; and combining server results into a single response for the client. The control models were implemented by combining request broker and process group technologies with an object-oriented communication middleware tool. The models are illustrated in the context of a distributed operations support application for space-based systems.

  13. Improving scalability with loop transformations and message aggregation in parallel object-oriented frameworks for scientific computing

    SciTech Connect

    Bassetti, F.; Davis, K.; Quinlan, D.

    1998-09-01

    Application codes reliably achieve performance far less than the advertised capabilities of existing architectures, and this problem is worsening with increasingly-parallel machines. For large-scale numerical applications, stencil operations often impose the great part of the computational cost, and the primary sources of inefficiency are the costs of message passing and poor cache utilization. This paper proposes and demonstrates optimizations for stencil and stencil-like computations for both serial and parallel environments that ameliorate these sources of inefficiency. Achieving scalability, they believe, requires both algorithm design and compile-time support. The optimizations they present are automatable because the stencil-like computations are implemented at a high level of abstraction using object-oriented parallel array class libraries. These optimizations, which are beyond the capabilities of today compilers, may be performed automatically by a preprocessor such as the one they are currently developing.

  14. Computing alignment and orientation of non-linear molecules at room temperatures using random phase wave functions

    NASA Astrophysics Data System (ADS)

    Kallush, Shimshon; Fleischer, Sharly; Ultrafast terahertz molecular dynamics Collaboration

    2015-05-01

    Quantum simulation of large open systems is a hard task that demands huge computation and memory costs. The rotational dynamics of non-linear molecules at high-temperature under external fields is such an example. At room temperature, the initial density matrix populates ~ 104 rotational states, and the whole coupled Hilbert space can reach ~ 106 states. Simulation by neither the direct density matrix nor the full basis set of populated wavefunctions is impossible. We employ the random phase wave function method to represent the initial state and compute several time dependent and independent observables such as the orientation and the alignment of the molecules. The error of the method was found to scale as N- 1 / 2, where N is the number of wave function realizations employed. Scaling vs. the temperature was computed for weak and strong fields. As expected, the convergence of the method increase rapidly with the temperature and the field intensity.

  15. Analyzing high energy physics data using database computing: Preliminary report

    NASA Technical Reports Server (NTRS)

    Baden, Andrew; Day, Chris; Grossman, Robert; Lifka, Dave; Lusk, Ewing; May, Edward; Price, Larry

    1991-01-01

    A proof of concept system is described for analyzing high energy physics (HEP) data using data base computing. The system is designed to scale up to the size required for HEP experiments at the Superconducting SuperCollider (SSC) lab. These experiments will require collecting and analyzing approximately 10 to 100 million 'events' per year during proton colliding beam collisions. Each 'event' consists of a set of vectors with a total length of approx. one megabyte. This represents an increase of approx. 2 to 3 orders of magnitude in the amount of data accumulated by present HEP experiments. The system is called the HEPDBC System (High Energy Physics Database Computing System). At present, the Mark 0 HEPDBC System is completed, and can produce analysis of HEP experimental data approx. an order of magnitude faster than current production software on data sets of approx. 1 GB. The Mark 1 HEPDBC System is currently undergoing testing and is designed to analyze data sets 10 to 100 times larger.

  16. Wind energy conversion system analysis model (WECSAM) computer program documentation

    SciTech Connect

    Downey, W T; Hendrick, P L

    1982-07-01

    Described is a computer-based wind energy conversion system analysis model (WECSAM) developed to predict the technical and economic performance of wind energy conversion systems (WECS). The model is written in CDC FORTRAN V. The version described accesses a data base containing wind resource data, application loads, WECS performance characteristics, utility rates, state taxes, and state subsidies for a six state region (Minnesota, Michigan, Wisconsin, Illinois, Ohio, and Indiana). The model is designed for analysis at the county level. The computer model includes a technical performance module and an economic evaluation module. The modules can be run separately or together. The model can be run for any single user-selected county within the region or looped automatically through all counties within the region. In addition, the model has a restart capability that allows the user to modify any data-base value written to a scratch file prior to the technical or economic evaluation. Thus, any user-supplied data for WECS performance, application load, utility rates, or wind resource may be entered into the scratch file to override the default data-base value. After the model and the inputs required from the user and derived from the data base are described, the model output and the various output options that can be exercised by the user are detailed. The general operation is set forth and suggestions are made for efficient modes of operation. Sample listings of various input, output, and data-base files are appended. (LEW)

  17. Selected computer system controls at the Energy Information Administration

    SciTech Connect

    Not Available

    1991-09-01

    The purpose of our review of the Energy Information Administration's (EIA) computer system was to evaluate disk and tape information storage and the adequacy of internal controls in the operating system programs. We used a set of computer-assisted audit techniques called CAATS, developed by the US Department of Transportation, Office of Inspector General, in performing the review at the EIA Forrestal Computer Facility. Improved procedures are needed to assure more efficient use of disk space. By transferring data sets from disk to tape, deleting invalid data, releasing unused reserve space and blocking data efficiently, disk space with an estimated value of $1.1 million a year could be recovered for current use. Also, procedures governing the maximum times for storage of information on tapes should be enforced to help ensure that data is not lost. In addition, improved internal controls are needed over granting users system-wide privileges and over authorized program library names to prevent unauthorized access to the system and possible destruction or manipulation of data. Automated Data Processing (ADP) Services Staff officials indicated that software maintenance was not current, due to contractual difficulties with the operating contractor for the Forrestal Facility. Our review confirmed that improvements were needed to help prevent malfunctions of the operating system, which could cause performance degradations, system failures, or loss of either system or user data. Management generally concurred with the recommendations in the report.

  18. Energy Conservation Using Dynamic Voltage Frequency Scaling for Computational Cloud

    PubMed Central

    Florence, A. Paulin; Shanthi, V.; Simon, C. B. Sunil

    2016-01-01

    Cloud computing is a new technology which supports resource sharing on a “Pay as you go” basis around the world. It provides various services such as SaaS, IaaS, and PaaS. Computation is a part of IaaS and the entire computational requests are to be served efficiently with optimal power utilization in the cloud. Recently, various algorithms are developed to reduce power consumption and even Dynamic Voltage and Frequency Scaling (DVFS) scheme is also used in this perspective. In this paper we have devised methodology which analyzes the behavior of the given cloud request and identifies the associated type of algorithm. Once the type of algorithm is identified, using their asymptotic notations, its time complexity is calculated. Using best fit strategy the appropriate host is identified and the incoming job is allocated to the victimized host. Using the measured time complexity the required clock frequency of the host is measured. According to that CPU frequency is scaled up or down using DVFS scheme, enabling energy to be saved up to 55% of total Watts consumption. PMID:27239551

  19. Energy Conservation Using Dynamic Voltage Frequency Scaling for Computational Cloud.

    PubMed

    Florence, A Paulin; Shanthi, V; Simon, C B Sunil

    2016-01-01

    Cloud computing is a new technology which supports resource sharing on a "Pay as you go" basis around the world. It provides various services such as SaaS, IaaS, and PaaS. Computation is a part of IaaS and the entire computational requests are to be served efficiently with optimal power utilization in the cloud. Recently, various algorithms are developed to reduce power consumption and even Dynamic Voltage and Frequency Scaling (DVFS) scheme is also used in this perspective. In this paper we have devised methodology which analyzes the behavior of the given cloud request and identifies the associated type of algorithm. Once the type of algorithm is identified, using their asymptotic notations, its time complexity is calculated. Using best fit strategy the appropriate host is identified and the incoming job is allocated to the victimized host. Using the measured time complexity the required clock frequency of the host is measured. According to that CPU frequency is scaled up or down using DVFS scheme, enabling energy to be saved up to 55% of total Watts consumption.

  20. Development of a Dynamically Configurable,Object-Oriented Framework for Distributed, Multi-modal Computational Aerospace Systems Simulation

    NASA Technical Reports Server (NTRS)

    Afjeh, Abdollah A.; Reed, John A.

    2003-01-01

    This research is aimed at developing a neiv and advanced simulation framework that will significantly improve the overall efficiency of aerospace systems design and development. This objective will be accomplished through an innovative integration of object-oriented and Web-based technologies ivith both new and proven simulation methodologies. The basic approach involves Ihree major areas of research: Aerospace system and component representation using a hierarchical object-oriented component model which enables the use of multimodels and enforces component interoperability. Collaborative software environment that streamlines the process of developing, sharing and integrating aerospace design and analysis models. . Development of a distributed infrastructure which enables Web-based exchange of models to simplify the collaborative design process, and to support computationally intensive aerospace design and analysis processes. Research for the first year dealt with the design of the basic architecture and supporting infrastructure, an initial implementation of that design, and a demonstration of its application to an example aircraft engine system simulation.

  1. A Time Sequence-Oriented Concept Map Approach to Developing Educational Computer Games for History Courses

    ERIC Educational Resources Information Center

    Chu, Hui-Chun; Yang, Kai-Hsiang; Chen, Jing-Hong

    2015-01-01

    Concept maps have been recognized as an effective tool for students to organize their knowledge; however, in history courses, it is important for students to learn and organize historical events according to the time of their occurrence. Therefore, in this study, a time sequence-oriented concept map approach is proposed for developing a game-based…

  2. Identifying and Formulating Teachers' Beliefs and Motivational Orientations for Computer Science Teacher Education

    ERIC Educational Resources Information Center

    Bender, Elena; Schaper, Niclas; Caspersen, Michael E.; Margaritis, Melanie; Hubwieser, Peter

    2016-01-01

    How teachers are able to adapt to a changing environment is essentially dependent on their beliefs and motivational orientations. The development of these aspects in the context of professional competence takes place during teachers' educational phase and professional practice. The overall understanding of professional competence for teaching…

  3. Gestalt Computing and the Study of Content-Oriented User Behavior on the Web

    ERIC Educational Resources Information Center

    Bandari, Roja

    2013-01-01

    Elementary actions online establish an individual's existence on the web and her/his orientation toward different issues. In this sense, actions truly define a user in spaces like online forums and communities and the aggregate of elementary actions shape the atmosphere of these online spaces. This observation, coupled with the unprecedented scale…

  4. Gestalt Computing and the Study of Content-Oriented User Behavior on the Web

    ERIC Educational Resources Information Center

    Bandari, Roja

    2013-01-01

    Elementary actions online establish an individual's existence on the web and her/his orientation toward different issues. In this sense, actions truly define a user in spaces like online forums and communities and the aggregate of elementary actions shape the atmosphere of these online spaces. This observation, coupled with the unprecedented scale…

  5. A Time Sequence-Oriented Concept Map Approach to Developing Educational Computer Games for History Courses

    ERIC Educational Resources Information Center

    Chu, Hui-Chun; Yang, Kai-Hsiang; Chen, Jing-Hong

    2015-01-01

    Concept maps have been recognized as an effective tool for students to organize their knowledge; however, in history courses, it is important for students to learn and organize historical events according to the time of their occurrence. Therefore, in this study, a time sequence-oriented concept map approach is proposed for developing a game-based…

  6. Identifying and Formulating Teachers' Beliefs and Motivational Orientations for Computer Science Teacher Education

    ERIC Educational Resources Information Center

    Bender, Elena; Schaper, Niclas; Caspersen, Michael E.; Margaritis, Melanie; Hubwieser, Peter

    2016-01-01

    How teachers are able to adapt to a changing environment is essentially dependent on their beliefs and motivational orientations. The development of these aspects in the context of professional competence takes place during teachers' educational phase and professional practice. The overall understanding of professional competence for teaching…

  7. Dielectric energy of orientation in dead and living cells of Schizosaccharomyces pombe. Fitting of experimental results to a theoretical model.

    PubMed Central

    Asencor, F J; Santamaría, C; Iglesias, F J; Domínguez, A

    1993-01-01

    Using the experimental data obtained with killed cells of Schizosaccharomyces pombe (1), we have formulated a theoretical model that is able to predict cell orientation for microorganisms with ellipsoidal or cylindrical shapes as a function of the frequency of the electric field and of the conductivity of the external medium. In this model, comparison of the difference in potential energy for both orientations parallel-perpendicular with the thermal agitation energy allows one to interpret the intervals where these orientations occur. The model implies that the conductivity of the cytoplasm is slightly higher than that of the external medium. This assumption is easy to understand taking into account that not all the intracytoplasmic material is released to the exterior during cell death. PMID:8324197

  8. Economic impacts of short-rotation woody crops for energy or oriented strand board: a Minnesota case study

    Treesearch

    William F. Lazarus; Douglas G. Tiffany; Ronald S. Zalesny Jr.; Don E. Riemenschneider

    2011-01-01

    Short-rotation woody crops (SRWC) such as hybrid poplars are becoming increasingly competitive with agriculture on marginal land. The trees can be grown for energy and for traditional uses such as oriented strandboard. Using IMPLAN (Impact Analysis for Planning) software, we modeled the impacts of shifting land use from hay and pasture for cow-calf beef operations to...

  9. Computational Insights into Materials and Interfaces for Capacitive Energy Storage

    PubMed Central

    Zhan, Cheng; Lian, Cheng; Zhang, Yu; Thompson, Matthew W.; Xie, Yu; Wu, Jianzhong; Kent, Paul R. C.; Cummings, Peter T.; Wesolowski, David J.

    2017-01-01

    Supercapacitors such as electric double‐layer capacitors (EDLCs) and pseudocapacitors are becoming increasingly important in the field of electrical energy storage. Theoretical study of energy storage in EDLCs focuses on solving for the electric double‐layer structure in different electrode geometries and electrolyte components, which can be achieved by molecular simulations such as classical molecular dynamics (MD), classical density functional theory (classical DFT), and Monte‐Carlo (MC) methods. In recent years, combining first‐principles and classical simulations to investigate the carbon‐based EDLCs has shed light on the importance of quantum capacitance in graphene‐like 2D systems. More recently, the development of joint density functional theory (JDFT) enables self‐consistent electronic‐structure calculation for an electrode being solvated by an electrolyte. In contrast with the large amount of theoretical and computational effort on EDLCs, theoretical understanding of pseudocapacitance is very limited. In this review, we first introduce popular modeling methods and then focus on several important aspects of EDLCs including nanoconfinement, quantum capacitance, dielectric screening, and novel 2D electrode design; we also briefly touch upon pseudocapactive mechanism in RuO2. We summarize and conclude with an outlook for the future of materials simulation and design for capacitive energy storage. PMID:28725531

  10. Imaging of nanoparticles with dual-energy computed tomography

    PubMed Central

    Ducote, J L; Alivov, Y; Molloi, S

    2011-01-01

    A simulation study was performed to determine the feasibility and performance of imaging nanoparticles as contrast agents in dual energy computed tomography. An analytical simulation model was used to model the relevant signal to noise ratio (SNR) in dual energy imaging for the specific case of a three material patient phantom consisting of water, calcium hydroxyapatite and contrast agent. Elemental gold and iodine were both considered as contrast agents. Simulations were performed for a range of monenergetic (20 - 150 keV) and polyenergetic (20-150 kVp) beam spectra. A reference configuration was defined with beam energies of 80 kVp and 140 kVp to match current clinical practice. The effect of adding a silver filter to the high energy beam was also studied. A figure of merit (FOM) which normalized the dual energy SNR to the square root of patient integral dose, was calculated for all cases. The units of the FOM were keV−1/2. A simple Rose model of detectability was used to estimate the minimum concentration of either elements needed to be detected (SNR>5). For monoenergetic beams, the peak FOM of gold was 6.4 × 10−6 keV−1/2while the peak FOM of iodine was 3.1 × 10−6 keV−1/2, a factor of approximately 2 greater for gold. For polyenergetic spectra, at the reference energies of 80 kVp and 140 kVp, the FOM for gold and iodine was 1.65 × 10−6 keV−1/2 and 5.0 × 10−7 keV−1/2, respectively, a factor of approximately 3.3 greater. Also at these energies, the minimum detectable concentration of gold was estimated to be 58.5 mg/mL while iodine was estimated to be 117.5 mg/mL. The results suggest that the imaging of a gold nanoparticle contrast agent is well suited to current conditions used in clinical imaging. The addition of a silver filter of 800 μm further increased the image quality of the gold signal by approximately 50% for the same absorbed dose to the patient. PMID:21386141

  11. Imaging of nanoparticles with dual-energy computed tomography.

    PubMed

    Ducote, J L; Alivov, Y; Molloi, S

    2011-04-07

    A simulation study was performed to determine the feasibility and performance of imaging nanoparticles as contrast agents in dual-energy computed tomography. An analytical simulation model was used to model the relevant signal-to-noise ratio (SNR) in dual-energy imaging for the specific case of a three-material patient phantom consisting of water, calcium hydroxyapatite and contrast agent. Elemental gold and iodine were both considered as contrast agents. Simulations were performed for a range of monoenergetic (20-150 keV) and polyenergetic (20-150 kVp) beam spectra. A reference configuration was defined with beam energies of 80 and 140 kVp to match current clinical practice. The effect of adding a silver filter to the high-energy beam was also studied. A figure of merit (FOM), which normalized the dual-energy SNR to the square root of the patient integral dose, was calculated for all cases. The units of the FOM were keV(-1/2). A simple Rose model of detectability was used to estimate the minimum concentration of either elements needed to be detected (SNR > 5). For monoenergetic beams, the peak FOM of gold was 6.4 × 10(-6) keV(-1/2), while the peak FOM of iodine was 3.1 × 10(-6) keV(-1/2), a factor of approximately 2 greater for gold. For polyenergetic spectra, at the reference energies of 80 and 140 kVp, the FOM for gold and iodine was 1.65 × 10(-6) and 5.0 × 10(-7) keV(-1/2), respectively, a factor of approximately 3.3 greater. Also at these energies, the minimum detectable concentration of gold was estimated to be 58.5 mg mL(-1), while iodine was estimated to be 117.5 mg mL(-1). The results suggest that the imaging of a gold nanoparticle contrast agent is well suited to current conditions used in clinical imaging. The addition of a silver filter of 800 µm further increased the image quality of the gold signal by approximately 50% for the same absorbed dose to the patient.

  12. Rock climbing: A local-global algorithm to compute minimum energy and minimum free energy pathways

    NASA Astrophysics Data System (ADS)

    Templeton, Clark; Chen, Szu-Hua; Fathizadeh, Arman; Elber, Ron

    2017-10-01

    The calculation of minimum energy or minimum free energy paths is an important step in the quantitative and qualitative studies of chemical and physical processes. The computations of these coordinates present a significant challenge and have attracted considerable theoretical and computational interest. Here we present a new local-global approach to study reaction coordinates, based on a gradual optimization of an action. Like other global algorithms, it provides a path between known reactants and products, but it uses a local algorithm to extend the current path in small steps. The local-global approach does not require an initial guess to the path, a major challenge for global pathway finders. Finally, it provides an exact answer (the steepest descent path) at the end of the calculations. Numerical examples are provided for the Mueller potential and for a conformational transition in a solvated ring system.

  13. Crystallographic preferred orientations may develop in nanocrystalline materials on fault planes due to surface energy interactions

    NASA Astrophysics Data System (ADS)

    Toy, Virginia G.; Mitchell, Thomas M.; Druiventak, Anthony; Wirth, Richard

    2015-09-01

    A layer of substantially noncrystalline material, composed of partially annealed nanopowder with local melt, was experimentally generated by comminution during ˜1.5 mm total slip at ˜2.5 × 10-6 m s-1, Pconf ˜ 0.5 GPa, and 450°C or 600°C, on saw cut surfaces in novaculite. The partially annealed nanopowder comprises angular grains mostly 5-200 nm diameter in a variably dense packing arrangement. A sharp transition from wall rock to partially annealed nanopowder illustrates that the nanopowder effectively localizes shear, consistent with generation of nanoparticles during initial fragmentation, not by progressive grain size reduction. Dislocation densities in nanopowder grains or immediate wall rock are not significantly high, but there are planar plastic defects spaced at 5-200 nm parallel to the host quartz grain's basal plane. We propose these plastic defects developed into through-going fractures to generate nanocrystals. The partially annealed nanopowder has a crystallographic preferred orientation (CPO) that we hypothesize developed due to surface energy interactions to maximize coincident site lattices (CSL) during annealing. This mechanism may also have generated CPOs recently described in micro/nanocrystalline calcite fault gouges.

  14. Object-Oriented Implementation of the Finite-Difference Time-Domain Method in Parallel Computing Environment

    NASA Astrophysics Data System (ADS)

    Chun, Kyungwon; Kim, Huioon; Hong, Hyunpyo; Chung, Youngjoo

    GMES which stands for GIST Maxwell's Equations Solver is a Python package for a Finite-Difference Time-Domain (FDTD) simulation. The FDTD method widely used for electromagnetic simulations is an algorithm to solve the Maxwell's equations. GMES follows Object-Oriented Programming (OOP) paradigm for the good maintainability and usability. With the several optimization techniques along with parallel computing environment, we could make the fast and interactive implementation. Execution speed has been tested in a single host and Beowulf class cluster. GMES is open source and available on the web (http://www.sf.net/projects/gmes).

  15. A computer-oriented system for assembling and displaying land management information

    Treesearch

    Elliot L. Amidon

    1964-01-01

    Maps contain information basic to land management planning. By transforming conventional map symbols into numbers which are punched into cards, the land manager can have a computer assemble and display information required for a specific job. He can let a computer select information from several maps, combine it with such nonmap data as treatment cost or benefit per...

  16. An Introduction to the Principles of Computer Science: A Reuse-Oriented Philosophy.

    DTIC Science & Technology

    1994-10-27

    The long-term goal of our project is to redesign the software development courses in computer science around a philosophy of software reuse, where...This result has been successfully demonstrated in principle and in practice for the second course in computer science under this project.

  17. Computational study to evaluate the birefringence of uniaxially oriented film of cellulose triacetate.

    PubMed

    Hayakawa, Daichi; Ueda, Kazuyoshi

    2015-01-30

    The intrinsic birefringence of a cellulose triacetate (CTA) film is evaluated using the polarizability of the monomer model of the CTA repeating unit, which is calculated using the density functional theory (DFT). Since the CTA monomer is known to have three rotational isomers, referred to as gg, gt, and tg, the intrinsic birefringence of these isomers is evaluated separately. The calculation indicates that the monomer CTA with gg and gt structures shows a negative intrinsic birefringence, whereas the monomer unit with a tg structure shows a positive intrinsic birefringence. By using these values, a model of the uniaxially elongated CTA film is constructed with a molecular dynamics simulation, and the orientation birefringence of the film model was evaluated. The result indicates that the film has negative orientation birefringence and that its value is in good agreement with experimental results.

  18. Orientational mobility and relaxation spectra of dendrimers: Theory and computer simulation.

    PubMed

    Markelov, Denis A; Lyulin, Sergey V; Gotlib, Yuli Y; Lyulin, Alexey V; Matveev, Vladimir V; Lahderanta, Erkki; Darinskii, Anatolij A

    2009-01-28

    The developed theory of the orientational mobility of individual segments of a perfectly branched dendrimer is used to calculate the relaxation spectrum of a dendrimer. Frequency dependences of NMR relaxation 1/T(1) and of the nuclear Overhauser effect have been theoretically calculated from the Brownian dynamics simulation data. The dendrimer segmental orientational mobility is governed by three main relaxation processes: (i) the rotation of the dendrimer as a whole, (ii) the rotation of the dendrimer's branch originated from a given segment, and (iii) the local reorientation of the segment. The internal orientational mobility of an individual dendrimer segment depends only on the topological distance between this segment and the terminal shell of the dendrimer. Characteristic relaxation times of all processes and their contributions to the segmental mobility have been calculated. The influence of the number of generations and the number of the generation shell on the relaxation times has been studied. The correlation between the characteristic times and the calculated relaxation spectrum of the dendrimer has been established.

  19. Computational Examination of Orientation-Dependent Morphological Evolution during the Electrodeposition and Electrodissolution of Magnesium

    SciTech Connect

    DeWitt, S.; Hahn, N.; Zavadil, K.; Thornton, K.

    2015-12-30

    Here a new model of electrodeposition and electrodissolution is developed and applied to the evolution of Mg deposits during anode cycling. The model captures Butler-Volmer kinetics, facet evolution, the spatially varying potential in the electrolyte, and the time-dependent electrolyte concentration. The model utilizes a diffuse interface approach, employing the phase field and smoothed boundary methods. Scanning electron microscope (SEM) images of magnesium deposited on a gold substrate show the formation of faceted deposits, often in the form of hexagonal prisms. Orientation-dependent reaction rate coefficients were parameterized using the experimental SEM images. Three-dimensional simulations of the growth of magnesium deposits yield deposit morphologies consistent with the experimental results. The simulations predict that the deposits become narrower and taller as the current density increases due to the depletion of the electrolyte concentration near the sides of the deposits. Increasing the distance between the deposits leads to increased depletion of the electrolyte surrounding the deposit. Two models relating the orientation-dependence of the deposition and dissolution reactions are presented. Finally, the morphology of the Mg deposit after one deposition-dissolution cycle is significantly different between the two orientation-dependence models, providing testable predictions that suggest the underlying physical mechanisms governing morphology evolution during deposition and dissolution.

  20. Computational Examination of Orientation-Dependent Morphological Evolution during the Electrodeposition and Electrodissolution of Magnesium

    DOE PAGES

    DeWitt, S.; Hahn, N.; Zavadil, K.; ...

    2015-12-30

    Here a new model of electrodeposition and electrodissolution is developed and applied to the evolution of Mg deposits during anode cycling. The model captures Butler-Volmer kinetics, facet evolution, the spatially varying potential in the electrolyte, and the time-dependent electrolyte concentration. The model utilizes a diffuse interface approach, employing the phase field and smoothed boundary methods. Scanning electron microscope (SEM) images of magnesium deposited on a gold substrate show the formation of faceted deposits, often in the form of hexagonal prisms. Orientation-dependent reaction rate coefficients were parameterized using the experimental SEM images. Three-dimensional simulations of the growth of magnesium deposits yieldmore » deposit morphologies consistent with the experimental results. The simulations predict that the deposits become narrower and taller as the current density increases due to the depletion of the electrolyte concentration near the sides of the deposits. Increasing the distance between the deposits leads to increased depletion of the electrolyte surrounding the deposit. Two models relating the orientation-dependence of the deposition and dissolution reactions are presented. Finally, the morphology of the Mg deposit after one deposition-dissolution cycle is significantly different between the two orientation-dependence models, providing testable predictions that suggest the underlying physical mechanisms governing morphology evolution during deposition and dissolution.« less

  1. Thrifty: An Exascale Architecture for Energy Proportional Computing

    SciTech Connect

    Torrellas, Josep

    2014-12-23

    The objective of this project is to design different aspects of a novel exascale architecture called Thrifty. Our goal is to focus on the challenges of power/energy efficiency, performance, and resiliency in exascale systems. The project includes work on computer architecture (Josep Torrellas from University of Illinois), compilation (Daniel Quinlan from Lawrence Livermore National Laboratory), runtime and applications (Laura Carrington from University of California San Diego), and circuits (Wilfred Pinfold from Intel Corporation). In this report, we focus on the progress at the University of Illinois during the last year of the grant (September 1, 2013 to August 31, 2014). We also point to the progress in the other collaborating institutions when needed.

  2. Power/energy use cases for high performance computing.

    SciTech Connect

    Laros, James H.,; Kelly, Suzanne M; Hammond, Steven; Elmore, Ryan; Munch, Kristin

    2013-12-01

    Power and Energy have been identified as a first order challenge for future extreme scale high performance computing (HPC) systems. In practice the breakthroughs will need to be provided by the hardware vendors. But to make the best use of the solutions in an HPC environment, it will likely require periodic tuning by facility operators and software components. This document describes the actions and interactions needed to maximize power resources. It strives to cover the entire operational space in which an HPC system occupies. The descriptions are presented as formal use cases, as documented in the Unified Modeling Language Specification [1]. The document is intended to provide a common understanding to the HPC community of the necessary management and control capabilities. Assuming a common understanding can be achieved, the next step will be to develop a set of Application Programing Interfaces (APIs) to which hardware vendors and software developers could utilize to steer power consumption.

  3. Parallel Object-Oriented Computation Applied to a Finite Element Problem

    NASA Technical Reports Server (NTRS)

    Weissman, Jon B.; Grimshaw, Andrew S.; Ferraro, Robert

    1993-01-01

    The conventional wisdom in the scientific computing community is that the best way to solve large-scale numerically intensive scientific problems on today's parallel MIMD computers is to use Fortran or C programmed in a data-parallel style using low-level message-passing primitives. This approach inevitably leads to nonportable codes, extensive development time, and restricts parallel programming to the domain of the expert programmer. We believe that these problems are not inherent to parallel computing but are the result of the tools used. We will show that comparable performance can be achieved with little effort if better tools that present higher level abstractions are used.

  4. Preferred orientation in carbon and boron nitride: Does a thermodynamic theory of elastic strain energy get it right. [C; BN

    SciTech Connect

    McCarty, K.F. )

    1999-09-01

    We address whether the elastic strain-energy theory (minimizing the Gibbs energy of a stressed crystal) of McKenzie and co-workers [D. R. McKenzie and M. M. M. Bilek, J. Vac. Sci. Technol. A [bold 16], 2733 (1998)] adequately explains the preferred orientation observed in carbon and BN films. In the formalism, the Gibbs energy of the cubic materials diamond and cubic boron includes the strain that occurs when the phases form, through specific structural transformations, from graphitic precursors. This treatment violates the requirement of thermodynamics that the Gibbs energy be a path-independent, state function. If the cubic phases are treated using the same (path-independent) formalism applied to the graphitic materials, the crystallographic orientation of lowest Gibbs energy is not that observed experimentally. For graphitic (hexagonal) carbon and BN, an elastic strain approach seems inappropriate because the compressive stresses in energetically deposited films are orders of magnitude higher than the elastic limit of the materials. Furthermore, using the known elastic constants of either ordered or disordered graphitic materials, the theory does not predict the orientation observed by experiment. [copyright] [ital 1999 American Vacuum Society.

  5. Accelerating molecular Monte Carlo simulations using distance and orientation dependent energy tables: tuning from atomistic accuracy to smoothed “coarse-grained” models

    PubMed Central

    Lettieri, S.; Zuckerman, D.M.

    2011-01-01

    Typically, the most time consuming part of any atomistic molecular simulation is due to the repeated calculation of distances, energies and forces between pairs of atoms. However, many molecules contain nearly rigid multi-atom groups such as rings and other conjugated moieties, whose rigidity can be exploited to significantly speed up computations. The availability of GB-scale random-access memory (RAM) offers the possibility of tabulation (pre-calculation) of distance and orientation-dependent interactions among such rigid molecular bodies. Here, we perform an investigation of this energy tabulation approach for a fluid of atomistic – but rigid – benzene molecules at standard temperature and density. In particular, using O(1) GB of RAM, we construct an energy look-up table which encompasses the full range of allowed relative positions and orientations between a pair of whole molecules. We obtain a hardware-dependent speed-up of a factor of 24-50 as compared to an ordinary (“exact”) Monte Carlo simulation and find excellent agreement between energetic and structural properties. Second, we examine the somewhat reduced fidelity of results obtained using energy tables based on much less memory use. Third, the energy table serves as a convenient platform to explore potential energy smoothing techniques, akin to coarse-graining. Simulations with smoothed tables exhibit near atomistic accuracy while increasing diffusivity. The combined speed-up in sampling from tabulation and smoothing exceeds a factor of 100. For future applications greater speed-ups can be expected for larger rigid groups, such as those found in biomolecules. PMID:22120971

  6. Flux Solitons Studied for Energy-Conserving Reversible Computing

    NASA Astrophysics Data System (ADS)

    Osborn, Kevin D.; Wustmann, Waltraut

    2015-03-01

    On-chip logic is desired for controlling superconducting qubits. Since qubits are very sensitive to photon field noise, it is desirable to develop an energy-conserving reversible logic, i.e. one which can compute without substantial energy dissipation or applied drive fields. With this goal in mind, simulations on discretized long Josephson junctions (DLJJs) have been performed, where the flux soliton is studied as a potential information carrier. Undriven soliton propagation is studied as a function of discreteness, dissipation, and uncertainty in the junction critical current. The perturbing parameters are low in the simulations such that the solitons fit well to an ideal Sine-Gordon soliton. Surprisingly, using realizable parameters a single flux soliton in a DLJJ is found to travel hundreds of Josephson penetration depths without backscattering in the absence of a driving force. In addition, even with a non-ideal launch, solitons are found to propagate predictably such that they show potential for synchronous routing into reversible logic gates.

  7. An Object-Oriented Computer Aided Design Program for Traditional Control Systems Analysis

    DTIC Science & Technology

    1992-12-01

    Butterworth filter templates, Lag- Lead controller design, discrete QFT, nonlinear QFT, etc. before any of them have to worry about porting to the...because the subtraction of small similar numbers on a computer leads to a loss of significant digits. However, a more computer-optimized numerical...use. Time_DataType = Record TF, FFTF TransFunc; ForceFuncType Integer; DataFileName String; DataFile File of Extended; First, Final, Delta extended

  8. Applying analytic hierarchy process to assess healthcare-oriented cloud computing service systems.

    PubMed

    Liao, Wen-Hwa; Qiu, Wan-Li

    2016-01-01

    Numerous differences exist between the healthcare industry and other industries. Difficulties in the business operation of the healthcare industry have continually increased because of the volatility and importance of health care, changes to and requirements of health insurance policies, and the statuses of healthcare providers, which are typically considered not-for-profit organizations. Moreover, because of the financial risks associated with constant changes in healthcare payment methods and constantly evolving information technology, healthcare organizations must continually adjust their business operation objectives; therefore, cloud computing presents both a challenge and an opportunity. As a response to aging populations and the prevalence of the Internet in fast-paced contemporary societies, cloud computing can be used to facilitate the task of balancing the quality and costs of health care. To evaluate cloud computing service systems for use in health care, providing decision makers with a comprehensive assessment method for prioritizing decision-making factors is highly beneficial. Hence, this study applied the analytic hierarchy process, compared items related to cloud computing and health care, executed a questionnaire survey, and then classified the critical factors influencing healthcare cloud computing service systems on the basis of statistical analyses of the questionnaire results. The results indicate that the primary factor affecting the design or implementation of optimal cloud computing healthcare service systems is cost effectiveness, with the secondary factors being practical considerations such as software design and system architecture.

  9. A balanced filterless K-edge energy window multilayer detector for dual energy computed tomography

    NASA Astrophysics Data System (ADS)

    Allec, Nicholas; Karim, Karim S.

    2010-04-01

    Ross (or balanced) filter-based systems have been studied extensively in the past, however they have only recently been studied for medical applications such as computed tomography and contrast-enhanced mammography. Balanced filters are filters composed of different materials which have thicknesses designed to match the attenuation for all radiation energies except those within a certain energy window (between the K-edges of the filter materials). Images obtained using different filters to attenuate the incident x-rays can be subtracted to obtain an image which contains information solely within the energy window. The disadvantage of this image acquisition method is the requirement of a separate exposure for each filter. This can lead to motion artifacts in the resulting image for example due to cardiac, respiratory, or patient movement. In this paper we investigate a filterless, multilayer detector design using the general concept of balanced filters. In the proposed detector, energy discrimination is achieved using stacked layers of different conversion materials. Similar to how the thicknesses of balanced filters are chosen, the thicknesses of the conversion layers are designed to match the attenuation of x-rays except between the K-edges of the conversion materials. Motion artifacts are suppressed in the final image due to the simultaneous acquisition of images on all layers during a single exposure. The proposed multilayer design can be used for a number of applications depending on the energy range of interest. To study the proposed design, we consider dual energy computed tomography (CT) using a gadolinium-based contrast agent.

  10. Methodology for computing white matter nerve fiber orientation in human histological slices

    PubMed Central

    Wisco, Jonathan J.; Hageman, Nathan; Schettler, Stephen P.; Wong, Anita; Vinters, Harry V.; Teng, Chia-Chi; Bangerter, Neal K.

    2016-01-01

    Background The gold standard for mapping nerve fiber orientation in white matter of the human brain is histological analysis through biopsy. Such mappings are a crucial step in validating non-invasive techniques for assessing nerve fiber orientation in the human brain by using diffusion MRI. However, the manual extraction of nerve fiber directions of histological slices is tedious, time consuming, and prone to human error. New Method The presented semi-automated algorithm first creates a binary-segmented mask of the nerve fibers in the histological image, and then extracts an estimate of average directionality of nerve fibers through a Fourier-domain analysis of the masked image. It also generates an uncertainty level for its estimate of average directionality. Results and Comparison with Existing Methods The average orientations of the semi-automatic method were first compared to a qualitative expert opinion based on visual inspection of nerve fibers. A weighted RMS difference between the expert estimate and the algorithmically-determined angle (weighted by expert's confidence in his estimate) was 15.4 degrees, dropping to 9.9 degrees when only cases with an expert confidence level of greater than 50% were included. The algorithmically-determined angles were then compared with angles extracted using a manual segmentation technique, yielding an RMS difference of 11.2 degrees. Conclusion The presented semi-automated method is in good agreement with both qualitative and quantitative manual expert-based approaches for estimating directionality of nerve fibers in white matter from images of stained histological slices of the human brain. PMID:26709015

  11. Methodology for computing white matter nerve fiber orientation in human histological slices.

    PubMed

    Nazaran, Amin; Wisco, Jonathan J; Hageman, Nathan; Schettler, Stephen P; Wong, Anita; Vinters, Harry V; Teng, Chia-Chi; Bangerter, Neal K

    2016-03-01

    The gold standard for mapping nerve fiber orientation in white matter of the human brain is histological analysis through biopsy. Such mappings are a crucial step in validating non-invasive techniques for assessing nerve fiber orientation in the human brain by using diffusion MRI. However, the manual extraction of nerve fiber directions of histological slices is tedious, time consuming, and prone to human error. The presented semi-automated algorithm first creates a binary-segmented mask of the nerve fibers in the histological image, and then extracts an estimate of average directionality of nerve fibers through a Fourier-domain analysis of the masked image. It also generates an uncertainty level for its estimate of average directionality. The average orientations of the semi-automatic method were first compared to a qualitative expert opinion based on visual inspection of nerve fibers. A weighted RMS difference between the expert estimate and the algorithmically determined angle (weighted by expert's confidence in his estimate) was 15.4°, dropping to 9.9° when only cases with an expert confidence level of greater than 50% were included. The algorithmically determined angles were then compared with angles extracted using a manual segmentation technique, yielding an RMS difference of 11.2°. The presented semi-automated method is in good agreement with both qualitative and quantitative manual expert-based approaches for estimating directionality of nerve fibers in white matter from images of stained histological slices of the human brain. Copyright © 2015 Elsevier B.V. All rights reserved.

  12. Time-oriented hierarchical method for computation of principal components using subspace learning algorithm.

    PubMed

    Jankovic, Marko; Ogawa, Hidemitsu

    2004-10-01

    Principal Component Analysis (PCA) and Principal Subspace Analysis (PSA) are classic techniques in statistical data analysis, feature extraction and data compression. Given a set of multivariate measurements, PCA and PSA provide a smaller set of "basis vectors" with less redundancy, and a subspace spanned by them, respectively. Artificial neurons and neural networks have been shown to perform PSA and PCA when gradient ascent (descent) learning rules are used, which is related to the constrained maximization (minimization) of statistical objective functions. Due to their low complexity, such algorithms and their implementation in neural networks are potentially useful in cases of tracking slow changes of correlations in the input data or in updating eigenvectors with new samples. In this paper we propose PCA learning algorithm that is fully homogeneous with respect to neurons. The algorithm is obtained by modification of one of the most famous PSA learning algorithms--Subspace Learning Algorithm (SLA). Modification of the algorithm is based on Time-Oriented Hierarchical Method (TOHM). The method uses two distinct time scales. On a faster time scale PSA algorithm is responsible for the "behavior" of all output neurons. On a slower scale, output neurons will compete for fulfillment of their "own interests". On this scale, basis vectors in the principal subspace are rotated toward the principal eigenvectors. At the end of the paper it will be briefly analyzed how (or why) time-oriented hierarchical method can be used for transformation of any of the existing neural network PSA method, into PCA method.

  13. Vertically oriented arrays of ReS2 nanosheets for electrochemical energy storage and electrocatalysis

    DOE PAGES

    Gao, Jian; Li, Lu; Tan, Jiawei; ...

    2016-05-17

    Here, transition-metal dichalcogenide (TMD) nanolayers show potential as high-performance catalysts in energy conversion and storage devices. Synthetic TMDs produced by chemical-vapor deposition (CVD) methods tend to grow parallel to the growth substrate. Here, we show that with the right precursors and appropriate tuning of the CVD growth conditions, ReS2 nanosheets can be made to orient perpendicular to the growth substrate. This accomplishes two important objectives; first, it drastically increases the wetted or exposed surface area of the ReS2 sheets, and second, it exposes the sharp edges and corners of the ReS2 sheets. We show that these structural features of themore » vertically grown ReS2 sheets can be exploited to significantly improve their performance as polysulfide immobilizers and electrochemical catalysts in lithium–sulfur (Li–S) batteries and in hydrogen evolution reactions (HER). After 300 cycles, the specific capacity of the Li–S battery with vertical ReS2 catalyst is retained above 750 mA h g–1, with only ~0.063% capacity decay per cycle, much better than the baseline battery (without ReS2), which shows ~0.184% capacity decay per cycle under the same test conditions. As a HER catalyst, the vertical ReS2 provides very small onset overpotential (<100 mV) and an exceptional exchange-current density (~67.6 μA/cm2), which is vastly superior to the baseline electrode without ReS2.« less

  14. A stoichiometric calibration method for dual energy computed tomography

    NASA Astrophysics Data System (ADS)

    Bourque, Alexandra E.; Carrier, Jean-François; Bouchard, Hugo

    2014-04-01

    The accuracy of radiotherapy dose calculation relies crucially on patient composition data. The computed tomography (CT) calibration methods based on the stoichiometric calibration of Schneider et al (1996 Phys. Med. Biol. 41 111-24) are the most reliable to determine electron density (ED) with commercial single energy CT scanners. Along with the recent developments in dual energy CT (DECT) commercial scanners, several methods were published to determine ED and the effective atomic number (EAN) for polyenergetic beams without the need for CT calibration curves. This paper intends to show that with a rigorous definition of the EAN, the stoichiometric calibration method can be successfully adapted to DECT with significant accuracy improvements with respect to the literature without the need for spectrum measurements or empirical beam hardening corrections. Using a theoretical framework of ICRP human tissue compositions and the XCOM photon cross sections database, the revised stoichiometric calibration method yields Hounsfield unit (HU) predictions within less than ±1.3 HU of the theoretical HU calculated from XCOM data averaged over the spectra used (e.g., 80 kVp, 100 kVp, 140 kVp and 140/Sn kVp). A fit of mean excitation energy (I-value) data as a function of EAN is provided in order to determine the ion stopping power of human tissues from ED-EAN measurements. Analysis of the calibration phantom measurements with the Siemens SOMATOM Definition Flash dual source CT scanner shows that the present formalism yields mean absolute errors of (0.3 ± 0.4)% and (1.6 ± 2.0)% on ED and EAN, respectively. For ion therapy, the mean absolute errors for calibrated I-values and proton stopping powers (216 MeV) are (4.1 ± 2.7)% and (0.5 ± 0.4)%, respectively. In all clinical situations studied, the uncertainties in ion ranges in water for therapeutic energies are found to be less than 1.3 mm, 0.7 mm and 0.5 mm for protons, helium and carbon ions respectively, using a generic

  15. A primer on the energy efficiency of computing

    SciTech Connect

    Koomey, Jonathan G.

    2015-03-30

    The efficiency of computing at peak output has increased rapidly since the dawn of the computer age. This paper summarizes some of the key factors affecting the efficiency of computing in all usage modes. While there is still great potential for improving the efficiency of computing devices, we will need to alter how we do computing in the next few decades because we are finally approaching the limits of current technologies.

  16. Mathematics, Computers, and Young Children as a Research-Oriented Learning Environment for a Teacher Candidate

    ERIC Educational Resources Information Center

    Abramovich, Sergei; Cho, Eun Kyeong

    2009-01-01

    The advent of computer technology in the classroom raised the issue of its appropriate use by teachers and their students alike. It has been recommended that teacher education programs provide more opportunities for teacher candidates' use of technology including teaching their own technology-enhanced lessons. With a goal of integrating…

  17. Interactive Computer Graphics for Performance-Structure-Oriented CAI. Technical Report No. 73.

    ERIC Educational Resources Information Center

    Rigney, Joseph W.; And Others

    Two different uses of interactive graphics in computer-assisted instruction are described. Interactive graphics may be used as substitutes for physical devices and operations. An example is simulation of operating on man/machine interfaces, substituting interactive graphics for controls, indicators, and indications. Interactive graphics may also…

  18. Context-Oriented Communication and the Design of Computer-Supported Discursive Learning

    ERIC Educational Resources Information Center

    Herrmann, Thomas; Kienle, Andrea

    2008-01-01

    Computer-supported discursive learning (CSDL) systems for the support of asynchronous discursive learning need to fulfill specific socio-technical conditions. To understand these conditions, we employed design experiments combining aspects of communication theory, empirical findings, and continuous improvement of the investigated prototypes. Our…

  19. An Integrated, Cooperative Learning Oriented Freshman Civil Engineering Course: Computer Analysis in Civil Engineering.

    ERIC Educational Resources Information Center

    Hart, Frederick L.; Groccia, James E.

    Worcester Polytechnic Institute (Massachusetts) has developed a new freshman course titled "Computer Analysis in Civil Engineering" as part of a curriculum revision project which emphasizes critical thinking, cooperative group learning and problem solving, the integration of knowledge through projects, and student responsibility for…

  20. MOUSE (MODULAR ORIENTED UNCERTAINTY SYSTEM): A COMPUTERIZED UNCERTAINTY ANALYSIS SYSTEM (FOR MICRO- COMPUTERS)

    EPA Science Inventory

    Environmental engineering calculations involving uncertainties; either in the model itself or in the data, are far beyond the capabilities of conventional analysis for any but the simplest of models. There exist a number of general-purpose computer simulation languages, using Mon...

  1. The Effectiveness of Instructional Orienting Activities in Computer-Based Instruction.

    ERIC Educational Resources Information Center

    Kenny, Richard F.

    Research literature pertaining to the use of instructional organizers is reviewed, and a comparative analysis is made of their effectiveness with computer-based instruction (CBI). One of the earliest forms of instructional organizer is the advance organizer, first proposed by David Ausubel (1960, 1963) which is meant to facilitate the retention of…

  2. MOUSE (MODULAR ORIENTED UNCERTAINTY SYSTEM): A COMPUTERIZED UNCERTAINTY ANALYSIS SYSTEM (FOR MICRO- COMPUTERS)

    EPA Science Inventory

    Environmental engineering calculations involving uncertainties; either in the model itself or in the data, are far beyond the capabilities of conventional analysis for any but the simplest of models. There exist a number of general-purpose computer simulation languages, using Mon...

  3. Problem-Solving Inquiry-Oriented Biology Tasks Integrating Practical Laboratory and Computer.

    ERIC Educational Resources Information Center

    Friedler, Yael; And Others

    1992-01-01

    Presents results of a study that examines the development and use of computer simulations for high school science instruction and for integrated laboratory and computerized tests that are part of the biology matriculation examination in Israel. Eleven implications for teaching are presented. (MDH)

  4. Legacy systems: managing evolution through integration in a distributed and object-oriented computing environment.

    PubMed Central

    Lemaitre, D.; Sauquet, D.; Fofol, I.; Tanguy, L.; Jean, F. C.; Degoulet, P.

    1995-01-01

    Legacy systems are crucial for organizations since they support key functionalities. But they become obsolete with aging and the apparition of new techniques. Managing their evolution is a key issue in software engineering. This paper presents a strategy that has been developed at Broussais University Hospital in Paris to make a legacy system devoted to the management of health care units evolve towards a new up-to-date software. A two-phase evolution pathway is described. The first phase consists in separating the interface from the data storage and application control and in using a communication channel between the individualized components. The second phase proposes to use an object-oriented DBMS in place of the homegrown system. An application example for the management of hypertensive patients is described. PMID:8563252

  5. Excitation Energies of Canonical Nucleobases Computed by Multiconfigurational Perturbation Theories.

    PubMed

    Wiebeler, Christian; Borin, Veniamin; Sanchez de Araújo, Adalberto Vasconcelos; Schapiro, Igor; Borin, Antonio Carlos

    2017-05-01

    In this computational work, we assessed the performance of ab initio multireference (MR) methods for the calculation of vertical excitation energies of five nucleobases: adenine, guanine, cytosine, thymine and uracil. In total, we have studied 38 singlet and 30 triplet excited states. Where possible we used the multireference configuration interaction (MRCI) method as a reference for various flavors of multireference perturbation theory to second order. In particular, we have benchmarked CASPT2, NEVPT2 and XMCQDPT2. For CASPT2, we have analyzed the single-state, multistate (MS) and extended MS variants. In addition, we have assessed the effect of the ionization potential electron affinity (IPEA) shift. For NEVPT2, we have used the partially and the strongly contracted variants. Further, we have tested the commonly used RI-CC2, RI-ADC2 and EOM-CCSD methods. Generally, we observe the following trends for singlet excited states: NEVPT2 is the closest MR method to MRCISD+Q, closely followed by CASPT2 with the default IPEA shift. The same trend is observed for triplet states, although NEVPT2 and CASPT2-IPEA are getting closer. Interestingly, the n, π* singlet excited states were described more accurately than π, π* excited states, while for triplet states the trend is inverted except for NEVPT2. This work is an important benchmark for future photochemical investigations. © 2017 The American Society of Photobiology.

  6. Dual-energy computed tomography for gout diagnosis and management.

    PubMed

    Dalbeth, Nicola; Choi, Hyon K

    2013-01-01

    The central feature of gout is deposition of monosodium urate crystals. Dual-energy computed tomography (DECT) is a recently developed advanced imaging method that enables visualisation of urate deposits by analysis of the chemical composition of the scanned materials. This review summarises recent research describing the use of DECT in gout management. This technology may assist in both diagnosis and monitoring of the disease. Studies of patients with established disease indicate diagnostic accuracy for gout is high. Excellent inter-reader agreement has been reported for detection of urate deposits by use of DECT. Automated volume assessment software also enables rapid and reproducible measurement of urate deposits within tophi, suggesting that this modality may be useful for monitoring the disease. Although several case reports indicate DECT can be used to reveal reduction in the size of urate deposits, the sensitivity to change in response to urate-lowering therapy has not yet been systematically reported. DECT images reveal variable urate deposition within tophi of the same physical size. The ability to visualise urate deposits in tissue may provide new insights into the pathology and mechanisms of gout.

  7. Service-Oriented Architecture for NVO and TeraGrid Computing

    NASA Technical Reports Server (NTRS)

    Jacob, Joseph; Miller, Craig; Williams, Roy; Steenberg, Conrad; Graham, Matthew

    2008-01-01

    The National Virtual Observatory (NVO) Extensible Secure Scalable Service Infrastructure (NESSSI) is a Web service architecture and software framework that enables Web-based astronomical data publishing and processing on grid computers such as the National Science Foundation's TeraGrid. Characteristics of this architecture include the following: (1) Services are created, managed, and upgraded by their developers, who are trusted users of computing platforms on which the services are deployed. (2) Service jobs can be initiated by means of Java or Python client programs run on a command line or with Web portals. (3) Access is granted within a graduated security scheme in which the size of a job that can be initiated depends on the level of authentication of the user.

  8. An Object-Oriented Computer Aided Design Program for Modern Control Systems Analysis

    DTIC Science & Technology

    1992-12-01

    Decompsition Fred L. Trevino EENG 799 Prof Gary I Lamont Comment: This is a test of the LU Decomposition Method. I will Decompose three matricies , multiply them... Phase & Gain Margin) Stability bounds are entered in one of three ways. Since stability bounds ( phase margin, gain margin, tangent ML contour, and...tangent ML contour is allowed, however computation of these three from a given gain margin is error prone since phase margin is very sensitive to

  9. Blast-Loading Assessment of Multi-Energy Flash Computed Tomography (MEFCT) Diagnostic

    DTIC Science & Technology

    2016-08-01

    ARL-TR-7741 ● AUG 2016 US Army Research Laboratory Blast-Loading Assessment of Multi- Energy Flash Computed Tomography (MEFCT...2016 US Army Research Laboratory Blast-Loading Assessment of Multi- Energy Flash Computed Tomography (MEFCT) Diagnostic Michael B Zellner...Assessment of Multi- Energy Flash Computed Tomography (MEFCT) Diagnostic 5a. CONTRACT NUMBER 5b. GRANT NUMBER 5c. PROGRAM ELEMENT NUMBER 6

  10. Orientational Coherent Effects of High-Energy Particles in a LiNbO3 Crystal

    NASA Astrophysics Data System (ADS)

    Bagli, E.; Guidi, V.; Mazzolari, A.; Bandiera, L.; Germogli, G.; Sytov, A. I.; De Salvador, D.; Argiolas, A.; Bazzan, M.; Carnera, A.; Berra, A.; Bolognini, D.; Lietti, D.; Prest, M.; Vallazza, E.

    2015-07-01

    A bent lithium niobate strip was exposed to a 400 -GeV /c proton beam at the external lines of CERN Super Proton Synchrotron to probe its capabilities versus coherent interactions of the particles with the crystal such as channeling and volume reflection. Lithium niobate (LiNbO3 ) exhibits an interplanar electric field comparable to that of Silicon (Si) and remarkable piezoelectric properties, which could be exploited for the realization of piezo-actuated devices for the control of high-energy particle beams. In contrast to Si and germanium (Ge), LiNbO3 shows an intriguing effect; in spite of a low channeling efficiency (3%), the volume reflection maintains a high deflection efficiency (83%). Such discrepancy was ascribed to the high concentration (1 04 per cm2 ) of dislocations in our sample, which was obtained from a commercial wafer. Indeed, it has been theoretically shown that a channeling efficiency comparable with that of Si or Ge would be attained with a crystal at low defect concentration (less than ten per cm2 ). To better understand the role of dislocations on volume reflection, we have worked out computer simulation via dynecharm++ Monte Carlo code to study the effect of dislocations on volume reflection. The results of the simulations agree with experimental records, demonstrating that volume reflection is more robust than channeling in the presence of dislocations.

  11. Computational predictions of the tensile properties of electrospun fiber meshes: effect of fiber diameter and fiber orientation

    PubMed Central

    Stylianopoulos, Triantafyllos; Bashur, Chris A.; Goldstein, Aaron S.; Guelcher, Scott A.; Barocas, Victor H.

    2008-01-01

    The mechanical properties of biomaterial scaffolds are crucial for their efficacy in tissue engineering and regenerative medicine. At the microscopic scale, the scaffold must be sufficiently rigid to support cell adhesion, spreading, and normal extracellular matrix deposition. Concurrently, at the macroscopic scale the scaffold must have mechanical properties that closely match those of the target tissue. The achievement of both goals may be possible by careful control of the scaffold architecture. Recently, electrospinning has emerged as an attractive means to form fused fiber scaffolds for tissue engineering. The diameter and relative orientation of fibers affect cell behavior, but their impact on the tensile properties of the scaffolds has not been rigorously characterized. To examine the structure-property relationship, electrospun meshes were made from a polyurethane elastomer with different fiber diameters and orientations and mechanically tested to determine the dependence of the elastic modulus on the mesh architecture. Concurrently, a multiscale modeling strategy developed for type I collagen networks was employed to predict the mechanical behavior of the polyurethane meshes. Experimentally, the measured elastic modulus of the meshes varied from 0.56 to 3.0 MPa depending on fiber diameter and the degree of fiber alignment. Model predictions for tensile loading parallel to fiber orientation agreed well with experimental measurements for a wide range of conditions when a fitted fiber modulus of 18 MPa was used. Although the model predictions were less accurate in transverse loading of anisotropic samples, these results indicate that computational modeling can assist in design of electrospun artificial tissue scaffolds. PMID:19627797

  12. Delta: An object-oriented finite element code architecture for massively parallel computers

    SciTech Connect

    Weatherby, J.R.; Schutt, J.A.; Peery, J.S.; Hogan, R.E.

    1996-02-01

    Delta is an object-oriented code architecture based on the finite element method which enables simulation of a wide range of engineering mechanics problems in a parallel processing environment. Written in C{sup ++}, Delta is a natural framework for algorithm development and for research involving coupling of mechanics from different Engineering Science disciplines. To enhance flexibility and encourage code reuse, the architecture provides a clean separation of the major aspects of finite element programming. Spatial discretization, temporal discretization, and the solution of linear and nonlinear systems of equations are each implemented separately, independent from the governing field equations. Other attractive features of the Delta architecture include support for constitutive models with internal variables, reusable ``matrix-free`` equation solvers, and support for region-to-region variations in the governing equations and the active degrees of freedom. A demonstration code built from the Delta architecture has been used in two-dimensional and three-dimensional simulations involving dynamic and quasi-static solid mechanics, transient and steady heat transport, and flow in porous media.

  13. Integrated Computational Protocol for Analyzing Quadrupolar Splittings from Natural Abundance Deuterium NMR Spectra in (Chiral) Oriented Media.

    PubMed

    Navarro-Vazquez, Armando; Berdagué, Philippe; Lesot, Philippe Georges Julien

    2017-03-03

    Despite its low natural abundance, deuterium NMR in weakly oriented (chiral) solvents gives easy access to deuterium residual quadrupolar couplings (2H-RQCs), which are formally equivalent to one-bond 1DCH (13C-1H)-RDCs for calculation of the Saupe order matrix, furnishing similar information to study molecular structure and orientational behavior. In addition, the quadrupolar interaction is one order of magnitude larger than the dipolar interaction, making 2H-RQC analysis much more sensitive tool for structural analysis. Subtle structural differences as well as tiny differences in the molecular alignment of different enantiomers in chiral aligning media can be detected. In order to promote this approach towards organic chemists interested in exploiting the analytical advantages of anisotropic, natural abundance deuterium NMR (NAD NMR), we describe a 2H-RQC/DFT-based integrated computational protocol for the evaluation of the order parameters of aligned solutes via singular value decomposition. Examples of 2H-RQC-assisted analysis of chiral and prochiral molecules dissolved in various polypeptide lyotropic chiral liquid crystals are reported. They illustrate the power of this hyphenated approach and in particular to understand the alignment processes and the role of molecular shape in the ordering mechanism through the determination of inter-tensor angles between alignment tensors and inertia tensors.

  14. Region-oriented CT image representation for reducing computing time of Monte Carlo simulations

    SciTech Connect

    Sarrut, David; Guigues, Laurent

    2008-04-15

    Purpose. We propose a new method for efficient particle transportation in voxelized geometry for Monte Carlo simulations. We describe its use for calculating dose distribution in CT images for radiation therapy. Material and methods. The proposed approach, based on an implicit volume representation named segmented volume, coupled with an adapted segmentation procedure and a distance map, allows us to minimize the number of boundary crossings, which slows down simulation. The method was implemented with the GEANT4 toolkit and compared to four other methods: One box per voxel, parameterized volumes, octree-based volumes, and nested parameterized volumes. For each representation, we compared dose distribution, time, and memory consumption. Results. The proposed method allows us to decrease computational time by up to a factor of 15, while keeping memory consumption low, and without any modification of the transportation engine. Speeding up is related to the geometry complexity and the number of different materials used. We obtained an optimal number of steps with removal of all unnecessary steps between adjacent voxels sharing a similar material. However, the cost of each step is increased. When the number of steps cannot be decreased enough, due for example, to the large number of material boundaries, such a method is not considered suitable. Conclusion. This feasibility study shows that optimizing the representation of an image in memory potentially increases computing efficiency. We used the GEANT4 toolkit, but we could potentially use other Monte Carlo simulation codes. The method introduces a tradeoff between speed and geometry accuracy, allowing computational time gain. However, simulations with GEANT4 remain slow and further work is needed to speed up the procedure while preserving the desired accuracy.

  15. Stable pseudoanalytical computation of electromagnetic fields from arbitrarily-oriented dipoles in cylindrically stratified media

    NASA Astrophysics Data System (ADS)

    Moon, Haksu; Teixeira, Fernando L.; Donderici, Burkay

    2014-09-01

    Computation of electromagnetic fields due to point sources (Hertzian dipoles) in cylindrically stratified media is a classical problem for which analytical expressions of the associated tensor Green's function have been long known. However, under finite-precision arithmetic, direct numerical computations based on the application of such analytical (canonical) expressions invariably lead to underflow and overflow problems related to the poor scaling of the eigenfunctions (cylindrical Bessel and Hankel functions) for extreme arguments and/or high-order, as well as convergence problems related to the numerical integration over the spectral wavenumber and to the truncation of the infinite series over the azimuth mode number. These problems are exacerbated when a disparate range of values is to be considered for the layers' thicknesses and material properties (resistivities, permittivities, and permeabilities), the transverse and longitudinal distances between source and observation points, as well as the source frequency. To overcome these challenges in a systematic fashion, we introduce herein different sets of range-conditioned, modified cylindrical functions (in lieu of standard cylindrical eigenfunctions), each associated with nonoverlapped subdomains of (numerical) evaluation to allow for stable computations under any range of physical parameters. In addition, adaptively-chosen integration contours are employed in the complex spectral wavenumber plane to ensure convergent numerical integration in all cases. We illustrate the application of the algorithm to problems of geophysical interest involving layer resistivities ranging from 1000 Ω m to 10-8 Ω m, frequencies of operation ranging from 10 MHz down to the low magnetotelluric range of 0.01 Hz, and for various combinations of layer thicknesses.

  16. Kane's equations of flexible multibody systems with tree structure - A computer-oriented modeling approach

    NASA Astrophysics Data System (ADS)

    Jin, Liang; Bauer, Helmut F.

    1991-09-01

    Kane's dynamical model of flexible multibody space systems with tree structure is developed in this paper. The system topology is restricted to a tree configuration which is defined as an arbitrary set of flexible and rigid bodies connected by hinges characterizing relative translations and rotations of two adjoining bodies. The relative translational velocities, angular velocities, and the differential of model coordinates are selected as the generalized velocities. The motion equations of minimum dimension are derived via Kane's method. The resulting equations are suitable for automatic generation and computer simulation.

  17. Electrolytes induce long-range orientational order and free energy changes in the H-bond network of bulk water

    PubMed Central

    Chen, Yixing; Okur, Halil I.; Gomopoulos, Nikolaos; Macias-Romero, Carlos; Cremer, Paul S.; Petersen, Poul B.; Tocci, Gabriele; Wilkins, David M.; Liang, Chungwen; Ceriotti, Michele; Roke, Sylvie

    2016-01-01

    Electrolytes interact with water in many ways: changing dipole orientation, inducing charge transfer, and distorting the hydrogen-bond network in the bulk and at interfaces. Numerous experiments and computations have detected short-range perturbations that extend up to three hydration shells around individual ions. We report a multiscale investigation of the bulk and surface of aqueous electrolyte solutions that extends from the atomic scale (using atomistic modeling) to nanoscopic length scales (using bulk and interfacial femtosecond second harmonic measurements) to the macroscopic scale (using surface tension experiments). Electrolytes induce orientational order at concentrations starting at 10 μM that causes nonspecific changes in the surface tension of dilute electrolyte solutions. Aside from ion-dipole interactions, collective hydrogen-bond interactions are crucial and explain the observed difference of a factor of 6 between light water and heavy water. PMID:27152357

  18. Thermal behavior of buildings and the role of computers in energy conservation

    NASA Astrophysics Data System (ADS)

    Oliver, P. P.

    1981-10-01

    The interrelationship between the climate, building design and energy consumption are considered and, the use of the digital computer to evaluate the potential of different energy conservation measures in buildings is discussed.

  19. Highly efficient hybrid energy generator: coupled organic photovoltaic device and randomly oriented electrospun poly(vinylidene fluoride) nanofiber.

    PubMed

    Park, Boongik; Lee, Kihwan; Park, Jongjin; Kim, Jongmin; Kim, Ohyun

    2013-03-01

    A hybrid architecture consisting of an inverted organic photovoltaic device and a randomly-oriented electrospun PVDF piezoelectric device was fabricated as a highly-efficient energy generator. It uses the inverted photovoltaic device with coupled electrospun PVDF nanofibers as tandem structure to convert solar and mechanical vibrations energy to electricity simultaneously or individually. The power conversion efficiency of the photovoltaic device was also significantly improved up to 4.72% by optimized processes such as intrinsic ZnO, MoO3 and active layer. A simple electrospinning method with the two electrode technique was adopted to achieve a high voltage of - 300 mV in PVDF piezoelectric fibers. Highly-efficient HEG using voltage adder circuit provides the conceptual possibility of realizing multi-functional energy generator whenever and wherever various energy sources are available.

  20. The updated algorithm of the Energy Consumption Program (ECP): A computer model simulating heating and cooling energy loads in buildings

    NASA Technical Reports Server (NTRS)

    Lansing, F. L.; Strain, D. M.; Chai, V. W.; Higgins, S.

    1979-01-01

    The energy Comsumption Computer Program was developed to simulate building heating and cooling loads and compute thermal and electric energy consumption and cost. This article reports on the new additional algorithms and modifications made in an effort to widen the areas of application. The program structure was rewritten accordingly to refine and advance the building model and to further reduce the processing time and cost. The program is noted for its very low cost and ease of use compared to other available codes. The accuracy of computations is not sacrificed however, since the results are expected to lie within + or - 10% of actual energy meter readings.

  1. The updated algorithm of the Energy Consumption Program (ECP): A computer model simulating heating and cooling energy loads in buildings

    NASA Technical Reports Server (NTRS)

    Lansing, F. L.; Strain, D. M.; Chai, V. W.; Higgins, S.

    1979-01-01

    The energy Comsumption Computer Program was developed to simulate building heating and cooling loads and compute thermal and electric energy consumption and cost. This article reports on the new additional algorithms and modifications made in an effort to widen the areas of application. The program structure was rewritten accordingly to refine and advance the building model and to further reduce the processing time and cost. The program is noted for its very low cost and ease of use compared to other available codes. The accuracy of computations is not sacrificed however, since the results are expected to lie within + or - 10% of actual energy meter readings.

  2. Computer-oriented procedure for the yield line analysis of slabs

    NASA Astrophysics Data System (ADS)

    Islam, N.; Abbas, H.; Jain, P. C.

    1994-08-01

    The yield line method is a simple and versatile method for the evaluation of the collapse load of slabs. It has the disadvantage that for all but the simplest examples it requires a tedious search for the potential modes of collapse, each of which must be investigated so that the mode which corresponds to the lowest upper bound to the collapse load may be identified. To overcome the difficulty, several authors have attempted to develop a computer procedure. The drawbacks of their approach have been either the requirement of voluminous input data or the arbitrary and manual search for new yield line patterns in successive iterations. In the present work the equations required for the yield line analysis of the edge supported slabs are presented so as to implement the procedure in a computer program. The search direction to obtain a new pattern in successive iterations is based on a nonlinear simplex algorithm. The procedure is illustrated with the help of numerical examples. A complete listing of the software package written in FORTRAN is given in an appendix.

  3. Dynamics of flexible bodies in tree topology - A computer oriented approach

    NASA Technical Reports Server (NTRS)

    Singh, R. P.; Vandervoort, R. J.; Likins, P. W.

    1984-01-01

    An approach suited for automatic generation of the equations of motion for large mechanical systems (i.e., large space structures, mechanisms, robots, etc.) is presented. The system topology is restricted to a tree configuration. The tree is defined as an arbitrary set of rigid and flexible bodies connected by hinges characterizing relative translations and rotations of two adjoining bodies. The equations of motion are derived via Kane's method. The resulting equation set is of minimum dimension. Dynamical equations are imbedded in a computer program called TREETOPS. Extensive control simulation capability is built in the TREETOPS program. The simulation is driven by an interactive set-up program resulting in an easy to use analysis tool.

  4. Money for Research, Not for Energy Bills: Finding Energy and Cost Savings in High Performance Computer Facility Designs

    SciTech Connect

    Drewmark Communications; Sartor, Dale; Wilson, Mark

    2010-07-01

    High-performance computing facilities in the United States consume an enormous amount of electricity, cutting into research budgets and challenging public- and private-sector efforts to reduce energy consumption and meet environmental goals. However, these facilities can greatly reduce their energy demand through energy-efficient design of the facility itself. Using a case study of a facility under design, this article discusses strategies and technologies that can be used to help achieve energy reductions.

  5. Orientation dependence in fluorescent energy transfer between Cy3 and Cy5 terminally attached to double-stranded nucleic acids

    PubMed Central

    Iqbal, Asif; Arslan, Sinan; Okumus, Burak; Wilson, Timothy J.; Giraud, Gerard; Norman, David G.; Ha, Taekjip; Lilley, David M. J.

    2008-01-01

    We have found that the efficiency of fluorescence resonance energy transfer between Cy3 and Cy5 terminally attached to the 5′ ends of a DNA duplex is significantly affected by the relative orientation of the two fluorophores. The cyanine fluorophores are predominantly stacked on the ends of the helix in the manner of an additional base pair, and thus their relative orientation depends on the length of the helix. Observed fluorescence resonance energy transfer (FRET) efficiency depends on the length of the helix, as well as its helical periodicity. By changing the helical geometry from B form double-stranded DNA to A form hybrid RNA/DNA, a marked phase shift occurs in the modulation of FRET efficiency with helix length. Both curves are well explained by the standard geometry of B and A form helices. The observed modulation for both polymers is less than that calculated for a fully rigid attachment of the fluorophores. However, a model involving lateral mobility of the fluorophores on the ends of the helix explains the observed experimental data. This has been further modified to take account of a minor fraction of unstacked fluorophore observed by fluorescent lifetime measurements. Our data unequivocally establish that Förster transfer obeys the orientation dependence as expected for a dipole–dipole interaction. PMID:18676615

  6. Consideration of dipole orientation angles yields accurate rate equations for energy transfer in the rapid diffusion limit.

    PubMed Central

    Mersol, J V; Wang, H; Gafni, A; Steel, D G

    1992-01-01

    Dipole-dipole energy transfer between suitable donor and acceptor chromophores is an important luminescence quenching mechanism and has been shown to be useful for distance determination at the molecular level. In the rapid diffusion limit, where the excited-state lifetime of the donor is long enough to allow the donor and acceptor to diffuse many times their average separation before deexcitation, it is usually assumed that the relative dipolar orientation is completely averaged due to rotational Brownian motion. Under this simplifying assumption, analytical expressions have been derived earlier for the energy transfer rate between donor and acceptor characterized by different geometries. Most such expressions, however, are only approximate because complete angular averaging is permitted only in a geometry that possesses spherical symmetry surrounding each chromophore. In this paper analytical expressions that correctly account for incomplete angle averaging due to steric hindrance are presented for several geometries. Each of the equations reveals a dependence of the energy transfer rate on chromophore orientation. It is shown that correctly accounting for this effect can lead to improvements in estimates of the distance of closest approach from measured quenching rates based on energy transfer experiments. PMID:1617143

  7. Computational Fluid Dynamics Investigation of Human Aspiration in Low Velocity Air: Orientation Effects on Nose-Breathing Simulations

    PubMed Central

    Anderson, Kimberly R.; Anthony, T. Renée

    2014-01-01

    An understanding of how particles are inhaled into the human nose is important for developing samplers that measure biologically relevant estimates of exposure in the workplace. While previous computational mouth-breathing investigations of particle aspiration have been conducted in slow moving air, nose breathing still required exploration. Computational fluid dynamics was used to estimate nasal aspiration efficiency for an inhaling humanoid form in low velocity wind speeds (0.1–0.4 m s−1). Breathing was simplified as continuous inhalation through the nose. Fluid flow and particle trajectories were simulated over seven discrete orientations relative to the oncoming wind (0, 15, 30, 60, 90, 135, 180°). Sensitivities of the model simplification and methods were assessed, particularly the placement of the recessed nostril surface and the size of the nose. Simulations identified higher aspiration (13% on average) when compared to published experimental wind tunnel data. Significant differences in aspiration were identified between nose geometry, with the smaller nose aspirating an average of 8.6% more than the larger nose. Differences in fluid flow solution methods accounted for 2% average differences, on the order of methodological uncertainty. Similar trends to mouth-breathing simulations were observed including increasing aspiration efficiency with decreasing freestream velocity and decreasing aspiration with increasing rotation away from the oncoming wind. These models indicate nasal aspiration in slow moving air occurs only for particles <100 µm. PMID:24665111

  8. Computational fluid dynamics investigation of human aspiration in low velocity air: orientation effects on nose-breathing simulations.

    PubMed

    Anderson, Kimberly R; Anthony, T Renée

    2014-06-01

    An understanding of how particles are inhaled into the human nose is important for developing samplers that measure biologically relevant estimates of exposure in the workplace. While previous computational mouth-breathing investigations of particle aspiration have been conducted in slow moving air, nose breathing still required exploration. Computational fluid dynamics was used to estimate nasal aspiration efficiency for an inhaling humanoid form in low velocity wind speeds (0.1-0.4 m s(-1)). Breathing was simplified as continuous inhalation through the nose. Fluid flow and particle trajectories were simulated over seven discrete orientations relative to the oncoming wind (0, 15, 30, 60, 90, 135, 180°). Sensitivities of the model simplification and methods were assessed, particularly the placement of the recessed nostril surface and the size of the nose. Simulations identified higher aspiration (13% on average) when compared to published experimental wind tunnel data. Significant differences in aspiration were identified between nose geometry, with the smaller nose aspirating an average of 8.6% more than the larger nose. Differences in fluid flow solution methods accounted for 2% average differences, on the order of methodological uncertainty. Similar trends to mouth-breathing simulations were observed including increasing aspiration efficiency with decreasing freestream velocity and decreasing aspiration with increasing rotation away from the oncoming wind. These models indicate nasal aspiration in slow moving air occurs only for particles <100 µm.

  9. Computer-Aided Energy Analysis for Buildings: An Assessment of Its Value for Students of Technology and Architecture.

    ERIC Educational Resources Information Center

    Ridenour, Steven

    1981-01-01

    Demonstrates that computer aided energy analysis improves students' (N=29) comprehension and prediction accuracy of energy consumption in buildings and confirms that a reasonably accurate building energy analysis computer program can be designed for student users. (Author/SK)

  10. Preparation of forefinger's sequence on keyboard orients ocular fixations on computer screen.

    PubMed

    Coutté, Alexandre; Olivier, Gérard; Faure, Sylvane; Baccino, Thierry

    2014-08-01

    This study examined the links between attention, hand movements and eye movements when performed in different spatial areas. Participants performed a visual search task on a computer screen while preparing to press two keyboard keys sequentially with their index. Results showed that the planning of the manual sequence influenced the latency of the first saccade and the placement of the first fixation. In particular, even if the first fixation placement was influenced by the combination of both components of the prepared manual sequence in some trials, it was affected principally by the first component of the prepared manual sequence. Moreover, the probability that the first fixation placement did reflect a combination of both components of the manual sequence was correlated with the speed of the second component. This finding suggests that the preparation of the second component of the sequence influence simultaneous oculomotor behavior when motor control of the manual sequence relied on proactive motor planning. These results are discussed taking into account the current debate on the eye/hand coordination research.

  11. AZTECA, a y-y diagram oriented interactive computer program for optical system design and optimization

    NASA Astrophysics Data System (ADS)

    Flores-Hernandez, Ricardo

    1995-09-01

    The Centro de Investigaciones en Optica is developing the AZTECA optical design program to exploit the full synthesis capabilities intrinsic to Delano's y-y method. Both the y- y diagram and its dual the (omega) -(omega) diagram, are manipulated in real time to introduce changes at any point or line in those diagrams. These changes result in altered new versions of the optical system by means of a specialized subroutine that incorporates the fundamental synthesis equations for those diagrams. To display results on the computer's screen as the optimization process progress, AZTECA makes wide use of the fact that the y-y and the (omega) -(omega) diagrams display graphically all the first order attributes of an optical system. This program adjoins to these features the calculation of Buchdahl's 3rd, 5th, and 7th order aberration coefficients to the output. This results in a real time display of the system's paraxial and aberrational behavior. Efficient graphic displays, the program's modular structure and an interactive mode of operation, also contribute to make the AZTECA a versatile platform. It will be further developed as a new tool for efficient optical system design.

  12. Saving Energy and Money: A Lesson in Computer Power Management

    ERIC Educational Resources Information Center

    Lazaros, Edward J.; Hua, David

    2012-01-01

    In this activity, students will develop an understanding of the economic impact of technology by estimating the cost savings of power management strategies in the classroom. Students will learn how to adjust computer display settings to influence the impact that the computer has on the financial burden to the school. They will use mathematics to…

  13. Saving Energy and Money: A Lesson in Computer Power Management

    ERIC Educational Resources Information Center

    Lazaros, Edward J.; Hua, David

    2012-01-01

    In this activity, students will develop an understanding of the economic impact of technology by estimating the cost savings of power management strategies in the classroom. Students will learn how to adjust computer display settings to influence the impact that the computer has on the financial burden to the school. They will use mathematics to…

  14. Computer configuration for Ontario Hydro's new Energy Management System

    SciTech Connect

    Barrie, D.; Hill, D.S.; Yuen, A.

    1989-08-01

    In 1985, Ontario Hydro decided to build a new System Control Centre and install a new Energy Management System. This decision was primarily due to obsolescence, space restrictions and other site considerations rather than dissatisfaction with the existing Energy Management System. Indeed, the existing Energy Management System had several features (eg, the suite of custom-developed application programs) which were considered so valuable to the System Operators that they should be retained in the new Energy Management System. Nevertheless, because new hardware was being installed, it provided an opportunity to review the standards of performance demanded of the Energy Management System and technological advances that could be utilized to best effect.

  15. Effect of fiber orientation and cross section of composite tubes on their energy absorption ability in axial dynamic loading

    NASA Astrophysics Data System (ADS)

    Shokrieh, M. M.; Tozandehjani, H.; Omidi, M. J.

    2009-11-01

    The crushing behavior of composite tubes in axial impact loading is investigated. Tubes of circular and rectangular cross section are simulated using an LS-DYNA software. The effect of fiber orientation on the energy absorbed in laminated composite tubes is also studied. The results obtained show that rectangular tubes absorb less energy than circular ones, and their maximum crushing load is also lower. The composite tubes with a [+θ/ -θ] lay-up configuration absorb a minimum amount of energy at θ = 15°. The simulation results for a rectangular composite tube with a [+30/-30] lay-up configuration are compared with available experimental data. Cylindrical composite tubes fabricated from woven glass/polyester composites with different lay-ups were also tested using a drop-weight impact tester, and very good agreement between experimental and numerical results is achieved.

  16. Energy and agriculture in the Haitian economy: A computable general equilibrium model

    SciTech Connect

    Jones, D.W.; Wu, M.T.C.; Das, S.; Cohn, S.M.

    1988-02-01

    This report documents a computable general equilibrium (CGE) model of the economy of Haiti, emphasizing energy use in agriculture. CGE models compare favorably with econometric models for developing countries in terms of their ability to take advantage of available data. The model of Haiti contains ten production sectors: manufacturing, services, transportation, electricity, rice, coffee, sugar cane, sugar refining, general agriculture, and fuelwood and charcoal. All production functions use functional forms which permit factor substitution. Consumption is specified for three income categories of consumers and a government sector with a linear expenditure system (LES) of demand equations. The economy exports four categories of products and imports six. Balanced trade and capital accounts are required for equilibrium. Total sectoral allocations of land, labor and capital are constrained to equal the quantities of these inputs in the Haitian economy as of the early 1980s. The model can be used to study the consequences of fiscal and trade policies and sectorally oriented productivity improvement policies. Guidance is offered regarding how to use the model to study economic growth and technological change. Limitations of the mode are also pointed out as well as user strategies which can lessen or work around some of those limitations. 19 refs.

  17. Orientation dependent size effects in single crystalline anisotropic nanoplates with regard to surface energy

    NASA Astrophysics Data System (ADS)

    Assadi, Abbas; Salehi, Manouchehr; Akhlaghi, Mehdi

    2015-07-01

    In this work, size dependent behavior of single crystalline normal and auxetic anisotropic nanoplates is discussed with consideration of material surface stresses via a generalized model. Bending of pressurized nanoplates and their fundamental resonant frequency are discussed for different crystallographic directions and anisotropy degrees. It is explained that the orientation effects are considerable when the nanoplates' edges are pinned but for clamped nanoplates, the anisotropy effect may be ignored. The size effects are the highest when the simply supported nanoplates are parallel to [110] direction but as the anisotropy gets higher, the size effects are reduced. The orientation effect is also discussed for possibility of self-instability occurrence in nanoplates. The results in simpler cases are compared with previous experiments for nanowires but with a correction factor. There are still some open questions for future studies.

  18. Solar energy harvesting in the epicuticle of the oriental hornet ( Vespa orientalis)

    NASA Astrophysics Data System (ADS)

    Plotkin, Marian; Hod, Idan; Zaban, Arie; Boden, Stuart A.; Bagnall, Darren M.; Galushko, Dmitry; Bergman, David J.

    2010-12-01

    The Oriental hornet worker correlates its digging activity with solar insolation. Solar radiation passes through the epicuticle, which exhibits a grating-like structure, and continues to pass through layers of the exo-endocuticle until it is absorbed by the pigment melanin in the brown-colored cuticle or xanthopterin in the yellow-colored cuticle. The correlation between digging activity and the ability of the cuticle to absorb part of the solar radiation implies that the Oriental hornet may harvest parts of the solar radiation. In this study, we explore this intriguing possibility by analyzing the biophysical properties of the cuticle. We use rigorous coupled wave analysis simulations to show that the cuticle surfaces are structured to reduced reflectance and act as diffraction gratings to trap light and increase the amount absorbed in the cuticle. A dye-sensitized solar cell (DSSC) was constructed in order to show the ability of xanthopterin to serve as a light-harvesting molecule.

  19. Orientation and energy-transfer studies on chlorophyll in the photosynthetic membrane

    SciTech Connect

    Nairn, J.A.

    1981-12-01

    The two methods of study used for the light reactions of photosynthesis are orientation dependent spectroscopy and picosecond resolution of the fluorescence decay kinetics. Analysis of spectroscopic measurements on complex partially ordered ensembls, such as photosynthetic systems, is usually limited by knowledge of the orientational distribution function. A new method of parametrically representing the distribution function using a physical model of the partially ordered ensemble is described. The parametric representation of the distribution function is the density of states function. Many formulas are included which can be used to calculate density of state functions for a large range of problems. Fluorescence decay kinetics in chloroplasts from green plants and algae are investigated using a synchronously pumped, mode-locked dye laser as an excitation source.

  20. Structural and orientation effects on electronic energy transfer between silicon quantum dots with dopants and with silver adsorbates.

    PubMed

    Vinson, N; Freitag, H; Micha, D A

    2014-06-28

    Starting from the atomic structure of silicon quantum dots (QDs), and utilizing ab initio electronic structure calculations within the Förster resonance energy transfer (FRET) treatment, a model has been developed to characterize electronic excitation energy transfer between QDs. Electronic energy transfer rates, KEET, between selected identical pairs of crystalline silicon quantum dots systems, either bare, doped with Al or P, or adsorbed with Ag and Ag3, have been calculated and analyzed to extend previous work on light absorption by QDs. The effects of their size and relative orientation on energy transfer rates for each system have also been considered. Using time-dependent density functional theory and the hybrid functional HSE06, the FRET treatment was employed to model electronic energy transfer rates within the dipole-dipole interaction approximation. Calculations with adsorbed Ag show that: (a) addition of Ag increases rates up to 100 times, (b) addition of Ag3 increases rates up to 1000 times, (c) collinear alignment of permanent dipoles increases transfer rates by an order of magnitude compared to parallel orientation, and (d) smaller QD-size increases transfer due to greater electronic orbitals overlap. Calculations with dopants show that: (a) p-type and n-type dopants enhance energy transfer up to two orders of magnitude, (b) surface-doping with P and center-doping with Al show the greatest rates, and (c) KEET is largest for collinear permanent dipoles when the dopant is on the outer surface and for parallel permanent dipoles when the dopant is inside the QD.

  1. Dual-Energy Computed Tomography Virtual Monoenergetic Imaging of Lung Cancer: Assessment of Optimal Energy Levels.

    PubMed

    Kaup, Moritz; Scholtz, Jan-Erik; Engler, Alexander; Albrecht, Moritz H; Bauer, Ralf W; Kerl, J Matthias; Beeres, Martin; Lehnert, Thomas; Vogl, Thomas J; Wichmann, Julian L

    2016-01-01

    The aim of the study was to evaluate objective and subjective image qualities of virtual monoenergetic imaging (VMI) in dual-source dual-energy computed tomography (DECT) and optimal kiloelectron-volt (keV) levels for lung cancer. Fifty-nine lung cancer patients underwent chest DECT. Images were reconstructed as VMI series at energy levels of 40, 60, 80, and 100 keV and standard linear blending (M_0.3) for comparison. Objective and subjective image qualities were assessed. Lesion contrast peaked in 40-keV VMI reconstructions (2.5 ± 2.9) and 60 keV (1.9 ± 3.0), which was superior to M_0.3 (0.5 ± 2.7) for both comparisons (P < 0.001). Compared with M_0.3, subjective ratings were highest for 60-keV VMI series regarding general image quality (4.48 vs 4.52; P = 0.74) and increased for lesion demarcation (4.07 vs 4.84; P < 0.001), superior to all other VMI series (P < 0.001). Image sharpness was similar between both series. Image noise was rated superior in the 80-keV and M_0.3 series, followed by 60 keV. Virtual monoenergetic imaging reconstructions at 60-keV provided the best combination of subjective and objective image qualities in DECT of lung cancer.

  2. Energy intensity of computer manufacturing: hybrid assessment combining process and economic input-output methods.

    PubMed

    Williams, Eric

    2004-11-15

    The total energy and fossil fuels used in producing a desktop computer with 17-in. CRT monitor are estimated at 6400 megajoules (MJ) and 260 kg, respectively. This indicates that computer manufacturing is energy intensive: the ratio of fossil fuel use to product weight is 11, an order of magnitude larger than the factor of 1-2 for many other manufactured goods. This high energy intensity of manufacturing, combined with rapid turnover in computers, results in an annual life cycle energy burden that is surprisingly high: about 2600 MJ per year, 1.3 times that of a refrigerator. In contrast with many home appliances, life cycle energy use of a computer is dominated by production (81%) as opposed to operation (19%). Extension of usable lifespan (e.g. by reselling or upgrading) is thus a promising approach to mitigating energy impacts as well as other environmental burdens associated with manufacturing and disposal.

  3. Energy subtraction computed tomography measured by current-mode detector

    NASA Astrophysics Data System (ADS)

    Kanno, I.; Imamura, R.; Mikami, K.; Hashimoto, M.; Ohtaka, M.; Ara, K.; Nomiya, S.; Onabe, H.

    2009-10-01

    For the reduction of exposure dose in contrast media detection with X-ray transmission measurements, the energy measurement of X-rays and the energy subtraction (ES) method have been shown to be effective. To make the ES method applicable, a novel detector for unfolding the X-ray energy distribution was proposed by the authors. As an application of this novel detector, a CT image was reconstructed with ES data and compared with the image reconstructed using electric current data.

  4. National Energy Research Scientific Computing Center 2007 Annual Report

    SciTech Connect

    Hules, John A.; Bashor, Jon; Wang, Ucilia; Yarris, Lynn; Preuss, Paul

    2008-10-23

    This report presents highlights of the research conducted on NERSC computers in a variety of scientific disciplines during the year 2007. It also reports on changes and upgrades to NERSC's systems and services aswell as activities of NERSC staff.

  5. Energy-dependent deposition processes of size-selected Ag nanoclusters on highly-oriented pyrolytic graphite

    NASA Astrophysics Data System (ADS)

    Yamaguchi, W.; Yoshimura, K.; Tai, Y.; Maruyama, Y.; Igarashi, K.; Tanemura, S.; Murakami, J.

    2000-06-01

    Singly charged cations of silver atoms and clusters (Agn+, n=1,3,5,7,9) were deposited on highly oriented pyrolytic graphite substrates at well-controlled, various collision energies. The total amount of Ag atoms remaining on the substrates after collision was quantified by measuring the Ag3d5/2 photoelectron intensities. The collision energy dependence of the amount of deposited Ag atoms revealed that, for all the species, there are three distinct energy regions, for which soft landing, rebounding, or implantation is a dominant process, and that the energy ranges for the processes strongly depend on the cluster size. The deposition efficiency vs collision energy curve for each cluster is well fitted to that for Ag1, by considering the difference between the contact area of Ag1 with the surface and that of the cluster, reflecting the compactness of the clusters. Boundaries between the different deposition regimes for the clusters were less distinct than those for Ag1. Considering anisotropy in shape of a cluster, deposition efficiency around the implantation threshold was calculated, which well explains the indistinctness of the threshold observed in the experimental data. This supports the picture that the energy given to a unit surface area determines the collision process.

  6. Motivation and Performance within a Collaborative Computer-Based Modeling Task: Relations between Students' Achievement Goal Orientation, Self-Efficacy, Cognitive Processing, and Achievement

    ERIC Educational Resources Information Center

    Sins, Patrick H. M.; van Joolingen, Wouter R.; Savelsbergh, Elwin R.; van Hout-Wolters, Bernadette

    2008-01-01

    Purpose of the present study was to test a conceptual model of relations among achievement goal orientation, self-efficacy, cognitive processing, and achievement of students working within a particular collaborative task context. The task involved a collaborative computer-based modeling task. In order to test the model, group measures of…

  7. Influence of the interplanetary magnetic field orientation on polar cap ion trajectories - Energy gain and drift effects

    NASA Technical Reports Server (NTRS)

    Delcourt, D. C.; Horwitz, J. L.; Swinney, K. R.

    1988-01-01

    The influence of the interplanetary magnetic field (IMF) orientation on the transport of low-energy ions injected from the ionosphere is investigated using three-dimensional particle codes. It is shown that, unlike the auroral zone outflow, the ions originating from the polar cap region exhibit drastically different drift paths during southward and northward IMF. During southward IMF orientation, a 'two-cell' convection pattern prevails in the ionosphere, and three-dimensional simulations of ion trajectories indicate a preferential trapping of the light ions H(+) in the central plasma sheet, due to the wide azimuthal dispersion of the heavy ions, O(+). In contrast, for northward IMF orientation, the 'four-cell' potential distribution predicted in the ionosphere imposes a temporary ion drift toward higher L shells in the central polar cap. In this case, while the light ions can escape into the magnetotail, the heavy ions can remain trapped, featuring more intense acceleration (from a few electron volts up to the keV range) followed by precipitation at high invariant latitudes, as a consequence of their further travel into the tail.

  8. Assessment of implant position after total knee arthroplasty by dual-energy computed tomography.

    PubMed

    Ferrara, Ferdinando; Cipriani, Antonio; Rapisarda, Santi; Iacobucci, Marta; Magarelli, Nicola; Leone, Antonello; Bonomo, Lorenzo

    2016-05-01

    Correct alignment of prosthetic components is the most important factor for the success of total knee arthroplasty (TKA). Dual-energy computed tomography (DECT) may be a reliable method in determining implant position after TKA. To evaluate the accuracy and reproducibility of DECT in determining implant position after TKA. Institutional review board approval was obtained. Forty-five patients (age 75.2 ± 6.4 years) prospectively underwent TKA at our institution between May and December 2012. DECT was performed 1 year after surgery, using an alignment similar to a standing position and generating images at an extrapolated energy of 120 kVp, in order to reduce metal artifacts. Implant position was evaluated by two independent readers. Intra- and inter-observer agreements were calculated. DECT measurements on implant position were compared with the preoperative planning based on radiographs. Additional clinical and DECT findings were taken into account. Metal artifact reduction was judged satisfactory in all cases. Regarding implant position assessed with DECT, good to excellent intra-observer (k: 0.74-0.87 and k: 0.75-0.88, respectively), and inter-observer agreement (k: 0.72-0.82) were found. In the comparison with preoperative planning, the widest limits of agreement were within 3.9° for the sagittal orientation of tibial component. A single patient with postoperative knee pain and stiffness had periprosthetic osteopenia, quadriceps femoris tendon calcifications, articular effusion, and excessive intrarotation of the femoral component. DECT is an accurate and reproducible tool for determining implant position after TKA. © The Foundation Acta Radiologica 2015.

  9. An urban energy performance evaluation system and its computer implementation.

    PubMed

    Wang, Lei; Yuan, Guan; Long, Ruyin; Chen, Hong

    2017-12-15

    To improve the urban environment and effectively reflect and promote urban energy performance, an urban energy performance evaluation system was constructed, thereby strengthening urban environmental management capabilities. From the perspectives of internalization and externalization, a framework of evaluation indicators and key factors that determine urban energy performance and explore the reasons for differences in performance was proposed according to established theory and previous studies. Using the improved stochastic frontier analysis method, an urban energy performance evaluation and factor analysis model was built that brings performance evaluation and factor analysis into the same stage for study. According to data obtained for the Chinese provincial capitals from 2004 to 2013, the coefficients of the evaluation indicators and key factors were calculated by the urban energy performance evaluation and factor analysis model. These coefficients were then used to compile the program file. The urban energy performance evaluation system developed in this study was designed in three parts: a database, a distributed component server, and a human-machine interface. Its functions were designed as login, addition, edit, input, calculation, analysis, comparison, inquiry, and export. On the basis of these contents, an urban energy performance evaluation system was developed using Microsoft Visual Studio .NET 2015. The system can effectively reflect the status of and any changes in urban energy performance. Beijing was considered as an example to conduct an empirical study, which further verified the applicability and convenience of this evaluation system. Copyright © 2017 Elsevier Ltd. All rights reserved.

  10. Computer Reduction Of Aerial Thermograms For Large Scale Energy Audits

    NASA Astrophysics Data System (ADS)

    Hazard, William R.

    1981-01-01

    A 32 kilobyte microcomputer is used for merging radiant (IR) temperatures of roof sections and building enclosures with meteorological data to produce per unit Energy Intensity Factors (EIFs) that are required for Comprehensive Energy planning. The EIFs can also be used as building blocks for a low cost RCS-type energy audit that has been shown to approximate the DOE model audit in terms of accuracy and completeness. The Type I or "Interactive Energy Audit" utilizes EIFs that are calculated from diffuse density levels of aerial IR recordings, supplemented by resident-supplied information concerning structural charac-teristics of a house and energy life-style of its occupants. Results of a statistical comparison between ASHRAE-based and IR audits of 175 single family homes in Garland, Texas show that, on the average, the aerial based heat loss estimates fall within a 10 percent error envelope around the true BTUH losses 90 percent of the time. The combination of an aerial infrared picture and an Interactive Energy Audit print-out have proven effective in (a) providing homeowners with the information they want from an energy audit; (b) persuading them to take appropriate remedial weatherization actions, and (c) screening out the homes that do not need a Class A audit, thereby eliminating the cost and bother of an on-site inspection.

  11. Computation of Adsorption Energies of Some Interstellar Species

    NASA Astrophysics Data System (ADS)

    Sil, Milan; Chakrabarti, Sandip Kumar; Das, Ankan; Majumdar, Liton; Gorai, Prasanta; Etim, Emmanuel; Arunan, Elangannan

    2016-07-01

    Adsorption energies of surface species are most crucial for chemical complexity of interstellar grain mantle. Aim of this work is to study the variation of the adsorption energies depending upon the nature of adsorbent. We use silicate and carbonaceous grains for the absorbents. For silicate grains, we use very simple crystalline ones, namely, Enstatite (MgSiO_3)_n, Ferrosilite (FeSiO_3)_n, Forsterite (Mg_2SiO_4)_n and Fayalite (Fe_2SiO_4)_n. We use n=1, 2, 4, 8 to study the variation of adsorption energies with the increase in cluster size. For carbonaceous grain, we use Coronene (polyaromatic hydrocarbon surface). Adsorption energy of all these species are calculated by means of quantum chemical calculation using self consistent density functional theory (DFT). MPWB1K hybrid meta-functional is employed since it has been proven useful to study the systems with weak interactions such as van der Waals interactions. Optimization are also carried out with MPWB1K/6-311g(d) and MPWB1K/6311g(d,p) and a comparison of adsorption energies are discussed for these two different basis sets. We use crystalline structure of the adsorbent. The adsorbate is placed in the different site of the grain with a suitable distance. The energy of adsorption for a species on the grain surface is defined as follows: E_a_d_s = E_s_s - (E_s_u_r_f_a_c_e + E_s_p_e_c_i_e_s), where E_a_d_s is the adsorption energy, E_s_s is the optimized energy for species placed in a suitable distance from the grain surface, E_s_u_r_f_a_c_e and E_s_p_e_c_i_e_s respectively are the optimized energies of the surface and species separately.

  12. Development of problem-oriented software packages for numerical studies and computer-aided design (CAD) of gyrotrons

    NASA Astrophysics Data System (ADS)

    Damyanova, M.; Sabchevski, S.; Zhelyazkov, I.; Vasileva, E.; Balabanova, E.; Dankov, P.; Malinov, P.

    2016-03-01

    Gyrotrons are the most powerful sources of coherent CW (continuous wave) radiation in the frequency range situated between the long-wavelength edge of the infrared light (far-infrared region) and the microwaves, i.e., in the region of the electromagnetic spectrum which is usually called the THz-gap (or T-gap), since the output power of other devices (e.g., solid-state oscillators) operating in this interval is by several orders of magnitude lower. In the recent years, the unique capabilities of the sub-THz and THz gyrotrons have opened the road to many novel and future prospective applications in various physical studies and advanced high-power terahertz technologies. In this paper, we present the current status and functionality of the problem-oriented software packages (most notably GYROSIM and GYREOSS) used for numerical studies, computer-aided design (CAD) and optimization of gyrotrons for diverse applications. They consist of a hierarchy of codes specialized to modelling and simulation of different subsystems of the gyrotrons (EOS, resonant cavity, etc.) and are based on adequate physical models, efficient numerical methods and algorithms.

  13. Effect of the interplanetary magnetic field orientation and intensity in the mass and energy deposition on the Hermean surface

    NASA Astrophysics Data System (ADS)

    Varela, J.; Pantellini, F.; Moncuquet, M.

    2016-09-01

    The aim of the present study is to simulate the interaction between the solar wind and the Hermean magnetosphere. We use the MHD code PLUTO in spherical coordinates with an axisymmetric multipolar expansion of the Hermean magnetic field, to perform a set of simulations with different interplanetary magnetic field orientations and intensities. We fix the hydrodynamic parameters of the solar wind to study the distortions driven by the interplanetary magnetic field in the topology of the Hermean magnetosphere, leading to variations of the mass and energy deposition distributions, the integrated mass deposition, the oval aperture, the area covered by open magnetic field lines and the regions of efficient particle sputtering on the planet surface. The simulations show a correlation between the reconnection regions and the local maxima of plasma inflow and energy deposition on the planet surface.

  14. Förster resonance energy transfer: Role of diffusion of fluorophore orientation and separation in observed shifts of FRET efficiency

    PubMed Central

    Wallace, Bram

    2017-01-01

    Förster resonance energy transfer (FRET) is a widely used single-molecule technique for measuring nanoscale distances from changes in the non-radiative transfer of energy between donor and acceptor fluorophores. For macromolecules and complexes this observed transfer efficiency is used to infer changes in molecular conformation under differing experimental conditions. However, sometimes shifts are observed in the FRET efficiency even when there is strong experimental evidence that the molecular conformational state is unchanged. We investigate ways in which such discrepancies can arise from kinetic effects. We show that significant shifts can arise from the interplay between excitation kinetics, orientation diffusion of fluorophores, separation diffusion of fluorophores, and non-emitting quenching. PMID:28542211

  15. Förster resonance energy transfer: Role of diffusion of fluorophore orientation and separation in observed shifts of FRET efficiency

    DOE PAGES

    Wallace, Bram; Atzberger, Paul J.; D’Auria, Sabato

    2017-05-19

    Forster resonance energy transfer (FRET) is a widely used single-molecule technique for measuring nanoscale distances from changes in the non-radiative transfer of energy between donor and acceptor fluorophores. For macromolecules and complexes this observed transfer efficiency is used to infer changes in molecular conformation under differing experimental conditions. But, sometimes shifts are observed in the FRET efficiency even when there is strong experimental evidence that the molecular conformational state is unchanged. Here, we investigate ways in which such discrepancies can arise from kinetic effects. We show that significant shifts can arise from the interplay between excitation kinetics, orientation diffusion ofmore » fluorophores, separation diffusion of fluorophores, and non-emitting quenching.« less

  16. Analysis of Different Methods for Computing Source Energy in the Context of Zero Energy Buildings

    SciTech Connect

    Torcellini, Paul A.; Bonnema, Eric; Goldwasser, David; Pless, Shanti

    2016-08-26

    Building energy consumption can only be measured at the site or at the point of utility interconnection with a building. Often, to evaluate the total energy impact, this site-based energy consumption is translated into source energy, that is, the energy at the point of fuel extraction. Consistent with this approach, the U.S. Department of Energy's (DOE) definition of zero energy buildings uses source energy as the metric to account for energy losses from the extraction, transformation, and delivery of energy. Other organizations, as well, use source energy to characterize the energy impacts. Four methods of making the conversion from site energy to source energy were investigated in the context of the DOE definition of zero energy buildings. These methods were evaluated based on three guiding principles--improve energy efficiency, reduce and stabilize power demand, and use power from nonrenewable energy sources as efficiently as possible. This study examines relative trends between strategies as they are implemented on very low-energy buildings to achieve zero energy. A typical office building was modeled and variations to this model performed. The photovoltaic output that was required to create a zero energy building was calculated. Trends were examined with these variations to study the impacts of the calculation method on the building's ability to achieve zero energy status. The paper will highlight the different methods and give conclusions on the advantages and disadvantages of the methods studied.

  17. Computational Evaluation of a Latent Heat Energy Storage System

    DTIC Science & Technology

    2013-01-01

    Release; Distribution Unlimited. PA#13098 13. SUPPLEMENTARY NOTES Journal Article submitted to Solar Energy Materials and Solar Cells. 14. ABSTRACT...A system capable of receiving, absorbing, and converting solar energy was designed for use on a satellite in low Earth orbit. The proposed system, an...fronts the amount of solar irradiation required to fully utilize the phase change material was determined to be between 4 and 5 kW depending on the orbit

  18. Systematic parameter study of a nonlinear electromagnetic energy harvester with matched magnetic orientation: Numerical simulation and experimental investigation

    NASA Astrophysics Data System (ADS)

    Deng, Wei; Wang, Ya

    2017-02-01

    This paper reports the systematic parameter study of a tristable nonlinear electromagnetic energy harvester for ambient low-frequency vibration. Numerical simulations and experimental investigations are performed on the harvester which consists of a cantilever beam, a tip coil, two tip magnets and two external side magnets. The external side magnets are deployed symmetrically along a concave surface parallel to the trajectory of the cantilever tip with a controllable distance so that the magnetic orientation of the tip magnets are matched with that of the side magnets. Therefore, instead of the ternary position parameters (d, h, α), a binary parameters pair (d0, d) is used to characterize the position of the side magnets and the performance of the energy harvester. The magnetic force and magnetic field on the cantilever tip therefore depend on the relative distance in the tip displacement direction between the tip magnets and side magnets, but is independent of the position of the side magnets on the concave surface. The magnetic force (field)-distance relationship is measured experimentally and curve fitted to obtain explicit expressions, in order to characterize the magnetic force (field) when the side magnets are placed at varied positions along the concave surface. Numerical simulation is, then, performed to predict the electromagnetic voltage output and the bandwidth of the energy harvester. The simulation results coincided with the measured data. Significant broadband response is obtained experimentally and the maximum RMS power output is 40.2 mW at 0.45g of excitation. The proposed structure showcasing the matched magnetic orientation is characterized by the binary parameters pair (d0, d) and the systematic parametric approach could contribute to the design and study of nonlinear broadband energy harvesters.

  19. PNNL Data-Intensive Computing for a Smarter Energy Grid

    ScienceCinema

    Carol Imhoff; Zhenyu (Henry) Huang; Daniel Chavarria

    2016-07-12

    The Middleware for Data-Intensive Computing (MeDICi) Integration Framework, an integrated platform to solve data analysis and processing needs, supports PNNL research on the U.S. electric power grid. MeDICi is enabling development of visualizations of grid operations and vulnerabilities, with goal of near real-time analysis to aid operators in preventing and mitigating grid failures.

  20. ND6600 computer in fusion-energy research

    SciTech Connect

    Young, K.G.

    1982-12-01

    The ND6600, a computer-based multichannel analyzer with eight ADCs, is used to acquire x-ray data. This manual introduces a user to the Nuclear Data system and contains the information necessary for the user to acquire, display, and record data. The manual also guides the programmer in the hardware and software maintenance of the system.

  1. PNNL Data-Intensive Computing for a Smarter Energy Grid

    SciTech Connect

    Carol Imhoff; Zhenyu Huang; Daniel Chavarria

    2009-11-01

    The Middleware for Data-Intensive Computing (MeDICi) Integration Framework, an integrated platform to solve data analysis and processing needs, supports PNNL research on the U.S. electric power grid. MeDICi is enabling development of visualizations of grid operations and vulnerabilities, with goal of near real-time analysis to aid operators in preventing and mitigating grid failures.

  2. Large Scale Computing and Storage Requirements for Fusion Energy Sciences: Target 2017

    SciTech Connect

    Gerber, Richard

    2014-05-02

    The National Energy Research Scientific Computing Center (NERSC) is the primary computing center for the DOE Office of Science, serving approximately 4,500 users working on some 650 projects that involve nearly 600 codes in a wide variety of scientific disciplines. In March 2013, NERSC, DOE?s Office of Advanced Scientific Computing Research (ASCR) and DOE?s Office of Fusion Energy Sciences (FES) held a review to characterize High Performance Computing (HPC) and storage requirements for FES research through 2017. This report is the result.

  3. CLiBE: a database of computed ligand binding energy for ligand-receptor complexes.

    PubMed

    Chen, X; Ji, Z L; Zhi, D G; Chen, Y Z

    2002-11-01

    Consideration of binding competitiveness of a drug candidate against natural ligands and other drugs that bind to the same receptor site may facilitate the rational development of a candidate into a potent drug. A strategy that can be applied to computer-aided drug design is to evaluate ligand-receptor interaction energy or other scoring functions of a designed drug with that of the relevant ligands known to bind to the same binding site. As a tool to facilitate such a strategy, a database of ligand-receptor interaction energy is developed from known ligand-receptor 3D structural entries in the Protein Databank (PDB). The Energy is computed based on a molecular mechanics force field that has been used in the prediction of therapeutic and toxicity targets of drugs. This database also contains information about ligand function and other properties and it can be accessed at http://xin.cz3.nus.edu.sg/group/CLiBE.asp. The computed energy components may facilitate the probing of the mode of action and other profiles of binding. A number of computed energies of some PDB ligand-receptor complexes in this database are studied and compared to experimental binding affinity. A certain degree of correlation between the computed energy and experimental binding affinity is found, which suggests that the computed energy may be useful in facilitating a qualitative analysis of drug binding competitiveness.

  4. GPU-enabled Computational Model of Electrochemical Energy Storage Systems

    NASA Astrophysics Data System (ADS)

    Andersen, Charles; Qiu, Gang; Kandasamy, Nagarajan; Sun, Ying

    2013-11-01

    We present a computational model of a Redox Flow Battery (RFB), which uses real pore-scale fiber geometry obtained through X-ray computed tomography (XCT). Our pore-scale approach is in contrast to the more common volume-averaged model, which considers the domain as a homogenous medium of uniform porosity. We apply a finite volume method to solve the coupled species and charge transport equations. The flow field in our system is evaluated using the Lattice Boltzmann method (LBM). To resolve the governing equations at the pore-scale of carbon fibers, which are on the order of tens of microns, is a highly computationally expensive task. To overcome this challenge, in lieu of traditional implementation with Message Passing Interface (MPI), we employ the use of Graphics Processing Units (GPUs) as a means of parallelization. The Butler-Volmer equation provides a coupling between the species and charge equations on the fiber surface. Scalability of the GPU implementation is examined along with the effects of fiber geometry, porosity, and flow rate on battery performance.

  5. Quantum mechanical electronic structure calculation reveals orientation dependence of hydrogen bond energy in proteins.

    PubMed

    Mondal, Abhisek; Datta, Saumen

    2017-06-01

    Hydrogen bond plays a unique role in governing macromolecular interactions with exquisite specificity. These interactions govern the fundamental biological processes like protein folding, enzymatic catalysis, molecular recognition. Despite extensive research work, till date there is no proper report available about the hydrogen bond's energy surface with respect to its geometric parameters, directly derived from proteins. Herein, we have deciphered the potential energy landscape of hydrogen bond directly from the macromolecular coordinates obtained from Protein Data Bank using quantum mechanical electronic structure calculations. The findings unravel the hydrogen bonding energies of proteins in parametric space. These data can be used to understand the energies of such directional interactions involved in biological molecules. Quantitative characterization has also been performed using Shannon entropic calculations for atoms participating in hydrogen bond. Collectively, our results constitute an improved way of understanding hydrogen bond energies in case of proteins and complement the knowledge-based potential. Proteins 2017; 85:1046-1055. © 2017 Wiley Periodicals, Inc. © 2017 Wiley Periodicals, Inc.

  6. Ion neutralization and high-energy electron emission in He+ scattering by a highly oriented pyrolitic graphite surface

    NASA Astrophysics Data System (ADS)

    Iglesias-García, A.; Bonetto, F.; Vidal, R.; Ferrón, J.; Goldberg, E. C.

    2014-04-01

    We report results of ion neutralization of low-energy positive He ions interacting with a surface of highly oriented pyrolitic graphite as a function of the impinging energy. We found a neutralization probability close to unity for a wide energy range. This behavior is reproduced by our theory only if we take into account the electronic correlation introduced by the He first excited states considered as possible neutralization channels. The finite occupation of these excited states opens the Auger deexcitation process as a source of emitted electrons. The calculation of this electron emitted spectrum is complex as it requires the knowledge of the energies and occupations of the atomic configurations as a function of the ion trajectory. Our calculation shows the presence of high energetic secondary electrons contributing to the Auger electron emission spectra of this system [N. Bajales, L. Cristina, S. Mendoza, R. A. Baragiola, E. C. Goldberg, and J. Ferrón, Phys. Rev. Lett. 100, 227604 (2008), 10.1103/PhysRevLett.100.227604].

  7. Computational Research Challenges and Opportunities for the Optimization of Fossil Energy Power Generation System

    SciTech Connect

    Zitney, S.E.

    2007-06-01

    Emerging fossil energy power generation systems must operate with unprecedented efficiency and near-zero emissions, while optimizing profitably amid cost fluctuations for raw materials, finished products, and energy. To help address these challenges, the fossil energy industry will have to rely increasingly on the use advanced computational tools for modeling and simulating complex process systems. In this paper, we present the computational research challenges and opportunities for the optimization of fossil energy power generation systems across the plant lifecycle from process synthesis and design to plant operations. We also look beyond the plant gates to discuss research challenges and opportunities for enterprise-wide optimization, including planning, scheduling, and supply chain technologies.

  8. Solving difficult problems creatively: a role for energy optimised deterministic/stochastic hybrid computing

    PubMed Central

    Palmer, Tim N.; O’Shea, Michael

    2015-01-01

    How is the brain configured for creativity? What is the computational substrate for ‘eureka’ moments of insight? Here we argue that creative thinking arises ultimately from a synergy between low-energy stochastic and energy-intensive deterministic processing, and is a by-product of a nervous system whose signal-processing capability per unit of available energy has become highly energy optimised. We suggest that the stochastic component has its origin in thermal (ultimately quantum decoherent) noise affecting the activity of neurons. Without this component, deterministic computational models of the brain are incomplete. PMID:26528173

  9. Surface-Parallel Sensor Orientation for Assessing Energy Balance Components on Mountain Slopes

    NASA Astrophysics Data System (ADS)

    Serrano-Ortiz, P.; Sánchez-Cañete, E. P.; Olmo, F. J.; Metzger, S.; Pérez-Priego, O.; Carrara, A.; Alados-Arboledas, L.; Kowalski, A. S.

    2016-03-01

    The consistency of eddy-covariance measurements is often evaluated in terms of the degree of energy balance closure. Even over sloping terrain, instrumentation for measuring energy balance components is commonly installed horizontally, i.e. perpendicular to the geo-potential gradient. Subsequently, turbulent fluxes of sensible and latent heat are rotated perpendicular to the mean streamlines using tilt-correction algorithms. However, net radiation (Rn) and soil heat fluxes ( G) are treated differently, and typically only Rn is corrected to account for slope. With an applied case study, we show and argue several advantages of installing sensors surface-parallel to measure surface-normal Rn and G. For a 17 % south-west-facing slope, our results show that horizontal installation results in hysteresis in the energy balance closure and errors of up to 25 %. Finally, we propose an approximation to estimate the surface-normal Rn, when only vertical Rn measurements are available.

  10. Energy Drain by Computers Stifles Efforts at Cost Control

    ERIC Educational Resources Information Center

    Keller, Josh

    2009-01-01

    The high price of storing and processing data is hurting colleges and universities across the country. In response, some institutions are embracing greener technologies to keep costs down and help the environment. But compared with other industries, colleges and universities have been slow to understand the problem and to adopt energy-saving…

  11. Dual-energy computed tomography of canine uroliths.

    PubMed

    Nykamp, Stephanie G

    2017-10-01

    OBJECTIVE To determine whether dual-energy CT (DECT) could accurately differentiate the composition of common canine uroliths in a phantom model. SAMPLE 30 canine uroliths with pure compositions. PROCEDURES Each urolith was composed of ≥ 70% struvite (n = 10), urate (8), cystine (5), calcium oxalate (4), or brushite (3) as determined by standard laboratory methods performed at the Canadian Veterinary Urolith Centre. Uroliths were suspended in an agar phantom, and DECT was performed at low (80 kV) and high (140 kV) energies. The ability of low- and high-energy CT numbers, DECT number, and DECT ratio to distinguish uroliths on the basis of composition was assessed with multivariate ANOVA. RESULTS No single DECT measure differentiated all urolith types. The DECT ratio differentiated urate uroliths from all other types of uroliths. The DECT and low-energy CT numbers were able to differentiate between 8 and 7 pairs of urolith types, respectively. CONCLUSIONS AND CLINICAL RELEVANCE Results indicated that DECT was unable to differentiate common types of canine uroliths in an in vitro model; therefore, it is unlikely to be clinically useful for determining urolith composition in vivo. Given that the primary reasons for determining urolith composition in vivo are to predict response to shock wave lithotripsy and develop a treatment plan, future research should focus on the correlation between DECT measurements and urolith fragility rather than urolith composition.

  12. Energy Drain by Computers Stifles Efforts at Cost Control

    ERIC Educational Resources Information Center

    Keller, Josh

    2009-01-01

    The high price of storing and processing data is hurting colleges and universities across the country. In response, some institutions are embracing greener technologies to keep costs down and help the environment. But compared with other industries, colleges and universities have been slow to understand the problem and to adopt energy-saving…

  13. Exploiting Lipid Permutation Symmetry to Compute Membrane Remodeling Free Energies

    NASA Astrophysics Data System (ADS)

    Bubnis, Greg; Risselada, Herre Jelger; Grubmüller, Helmut

    2016-10-01

    A complete physical description of membrane remodeling processes, such as fusion or fission, requires knowledge of the underlying free energy landscapes, particularly in barrier regions involving collective shape changes, topological transitions, and high curvature, where Canham-Helfrich (CH) continuum descriptions may fail. To calculate these free energies using atomistic simulations, one must address not only the sampling problem due to high free energy barriers, but also an orthogonal sampling problem of combinatorial complexity stemming from the permutation symmetry of identical lipids. Here, we solve the combinatorial problem with a permutation reduction scheme to map a structural ensemble into a compact, nondegenerate subregion of configuration space, thereby permitting straightforward free energy calculations via umbrella sampling. We applied this approach, using a coarse-grained lipid model, to test the CH description of bending and found sharp increases in the bending modulus for curvature radii below 10 nm. These deviations suggest that an anharmonic bending term may be required for CH models to give quantitative energetics of highly curved states.

  14. An accurate and efficient computation method of the hydration free energy of a large, complex molecule.

    PubMed

    Yoshidome, Takashi; Ekimoto, Toru; Matubayasi, Nobuyuki; Harano, Yuichi; Kinoshita, Masahiro; Ikeguchi, Mitsunori

    2015-05-07

    The hydration free energy (HFE) is a crucially important physical quantity to discuss various chemical processes in aqueous solutions. Although an explicit-solvent computation with molecular dynamics (MD) simulations is a preferable treatment of the HFE, huge computational load has been inevitable for large, complex solutes like proteins. In the present paper, we propose an efficient computation method for the HFE. In our method, the HFE is computed as a sum of 〈UUV〉/2 (〈UUV〉 is the ensemble average of the sum of pair interaction energy between solute and water molecule) and the water reorganization term mainly reflecting the excluded volume effect. Since 〈UUV〉 can readily be computed through a MD of the system composed of solute and water, an efficient computation of the latter term leads to a reduction of computational load. We demonstrate that the water reorganization term can quantitatively be calculated using the morphometric approach (MA) which expresses the term as the linear combinations of the four geometric measures of a solute and the corresponding coefficients determined with the energy representation (ER) method. Since the MA enables us to finish the computation of the solvent reorganization term in less than 0.1 s once the coefficients are determined, the use of the MA enables us to provide an efficient computation of the HFE even for large, complex solutes. Through the applications, we find that our method has almost the same quantitative performance as the ER method with substantial reduction of the computational load.

  15. Ion range estimation by using dual energy computed tomography.

    PubMed

    Hünemohr, Nora; Krauss, Bernhard; Dinkel, Julien; Gillmann, Clarissa; Ackermann, Benjamin; Jäkel, Oliver; Greilich, Steffen

    2013-12-01

    Inaccurate conversion of CT data to water-equivalent path length (WEPL) is one of the most important uncertainty sources in ion treatment planning. Dual energy CT (DECT) imaging might help to reduce CT number ambiguities with the additional information. In our study we scanned a series of materials (tissue substitutes, aluminum, PMMA, and other polymers) in the dual source scanner (Siemens Somatom Definition Flash). Based on the 80kVp/140SnkVp dual energy images, the electron densities ϱe and effective atomic numbers Zeff were calculated. We introduced a new lookup table that translates the ϱe to the WEPL. The WEPL residuals from the calibration were significantly reduced for the investigated tissue surrogates compared to the empirical Hounsfield-look-up table (single energy CT imaging) from (-1.0±1.8)% to (0.1±0.7)% and for non-tissue equivalent PMMA from -7.8% to -1.0%. To assess the benefit of the new DECT calibration, we conducted a treatment planning study for three different idealized cases based on tissue surrogates and PMMA. The DECT calibration yielded a significantly higher target coverage in tissue surrogates and phantom material (i.e. PMMA cylinder, mean target coverage improved from 62% to 98%). To verify the DECT calibration for real tissue, ion ranges through a frozen pig head were measured and compared to predictions calculated by the standard single energy CT calibration and the novel DECT calibration. By using this method, an improvement of ion range estimation from -2.1% water-equivalent thickness deviation (single energy CT) to 0.3% (DECT) was achieved. If one excludes raypaths located on the edge of the sample accompanied with high uncertainties, no significant difference could be observed. Copyright © 2013. Published by Elsevier GmbH.

  16. Energy Use and Power Levels in New Monitors and Personal Computers

    SciTech Connect

    Roberson, Judy A.; Homan, Gregory K.; Mahajan, Akshay; Nordman, Bruce; Webber, Carrie A.; Brown, Richard E.; McWhinney, Marla; Koomey, Jonathan G.

    2002-07-23

    Our research was conducted in support of the EPA ENERGY STAR Office Equipment program, whose goal is to reduce the amount of electricity consumed by office equipment in the U.S. The most energy-efficient models in each office equipment category are eligible for the ENERGY STAR label, which consumers can use to identify and select efficient products. As the efficiency of each category improves over time, the ENERGY STAR criteria need to be revised accordingly. The purpose of this study was to provide reliable data on the energy consumption of the newest personal computers and monitors that the EPA can use to evaluate revisions to current ENERGY STAR criteria as well as to improve the accuracy of ENERGY STAR program savings estimates. We report the results of measuring the power consumption and power management capabilities of a sample of new monitors and computers. These results will be used to improve estimates of program energy savings and carbon emission reductions, and to inform rev isions of the ENERGY STAR criteria for these products. Our sample consists of 35 monitors and 26 computers manufactured between July 2000 and October 2001; it includes cathode ray tube (CRT) and liquid crystal display (LCD) monitors, Macintosh and Intel-architecture computers, desktop and laptop computers, and integrated computer systems, in which power consumption of the computer and monitor cannot be measured separately. For each machine we measured power consumption when off, on, and in each low-power level. We identify trends in and opportunities to reduce power consumption in new personal computers and monitors. Our results include a trend among monitor manufacturers to provide a single very low low-power level, well below the current ENERGY STAR criteria for sleep power consumption. These very low sleep power results mean that energy consumed when monitors are off or in active use has become more important in terms of contribution to the overall unit energy consumption (UEC

  17. Synthesis of titania thin films with controlled mesopore orientation: Nanostructure for energy conversion and storage

    NASA Astrophysics Data System (ADS)

    Nagpure, Suraj R.

    This dissertation addresses the synthesis mechanism of mesoporous titania thin films with 2D Hexagonal Close Packed (HCP) cylindrical nanopores by an evaporation-induced self-assembly (EISA) method with Pluronic surfactants P123 and F127 as structure directing agents, and their applications in photovoltaics and lithium ion batteries. To provide orthogonal alignment of the pores, surface modification of substrates with crosslinked surfactant has been used to provide a chemically neutral surface. GISAXS studies show not only that aging at 4 °C facilitates ordered mesostructure development, but also that aging at this temperature helps to provide orthogonal orientation of the cylindrical micelles which assemble into an ordered mesophase directly by a disorder-order transition. These films provide pores with 8-9 nm diameter, which is precisely the structure expected to provide short carrier diffusion length and high hole conductivity required for efficient bulk heterojunction solar cells. In addition, anatase titania is a n-type semiconductor with a band gap of +3.2 eV. Therefore, titania readily absorbs UV light with a wavelength below 387 nm. Because of this, these titania films can be used as window layers with a p-type semiconductor incorporated into the pores and at the top surface of the device to synthesize a photovoltaic cell. The pores provide opportunities to increase the surface area for contact between the two semiconductors, to align a p-type semiconductor at the junction, and to induce quantum confinement effects. These titania films with hexagonal phase are infiltrated with a hole conducting polymer, poly(3-hexylthiophene) (P3HT), in order to create a p-n junctions for organic-inorganic hybrid solar cells, by spin coating followed by thermal annealing. This assembly is hypothesized to give better photovoltaic performance compared to disordered or bicontinuous cubic nanopore arrangements; confinement in cylindrical nanopores is expected to provide

  18. Computing and Systems Applied in Support of Coordinated Energy, Environmental, and Climate Planning

    EPA Science Inventory

    This talk focuses on how Dr. Loughlin is applying Computing and Systems models, tools and methods to more fully understand the linkages among energy systems, environmental quality, and climate change. Dr. Loughlin will highlight recent and ongoing research activities, including: ...

  19. Recovery Act - CAREER: Sustainable Silicon -- Energy-Efficient VLSI Interconnect for Extreme-Scale Computing

    SciTech Connect

    Chiang, Patrick

    2014-01-31

    The research goal of this CAREER proposal is to develop energy-efficient, VLSI interconnect circuits and systems that will facilitate future massively-parallel, high-performance computing. Extreme-scale computing will exhibit massive parallelism on multiple vertical levels, from thou­ sands of computational units on a single processor to thousands of processors in a single data center. Unfortunately, the energy required to communicate between these units at every level (on­ chip, off-chip, off-rack) will be the critical limitation to energy efficiency. Therefore, the PI's career goal is to become a leading researcher in the design of energy-efficient VLSI interconnect for future computing systems.

  20. Computing and Systems Applied in Support of Coordinated Energy, Environmental, and Climate Planning

    EPA Science Inventory

    This talk focuses on how Dr. Loughlin is applying Computing and Systems models, tools and methods to more fully understand the linkages among energy systems, environmental quality, and climate change. Dr. Loughlin will highlight recent and ongoing research activities, including: ...

  1. Free energy computations employing Jarzynski identity and Wang – Landau algorithm

    SciTech Connect

    Kalyan, M. Suman; Murthy, K. P. N.; Sastry, V. S. S.

    2016-05-23

    We introduce a simple method to compute free energy differences employing Jarzynski identity in conjunction with Wang – Landau algorithm. We demonstrate this method on Ising spin system by comparing the results with those obtained from canonical sampling.

  2. Orientation of contravariant and covariant polymers and associated energy transfer in elasto-inertial turbulence

    NASA Astrophysics Data System (ADS)

    Horiuti, Kiyosi; Suzuki, Aoi

    2016-11-01

    It is generally assumed that the polymers in viscoelastic turbulence are advected affinely with the macroscopically-imposed deformation, while de Gennes (1986) hypothesized that stretched polymers may exhibit rigidity. We conduct assessment on this hypothesis in homogeneous isotropic turbulence by connecting mesoscopic Brownian description of elastic dumbbells to macroscopic DNS. The dumbbells are advected either affinely (contravariant) or non-affinely (covariant). We consider the elasto-inertial regime (Valente et al. 2014). Using the approximate solution of the constitutive equation for the polymer stress, we show that when the dumbbells are highly stretched, -SikSklSli term (Sij is strain-rate tensor) governs the transfer of solvent energy either to dissipation or to the elastic energy stored in the polymers. In the contravariant polymer, the elastic energy production term Pe < 0 and the dissipation production term Pɛ > 0 . The elastic energy is transferred backwardly into the solvent and dissipation is enhanced. In the covariant polymer, Pe > 0 and Pɛ > 0 . When the dumbbells are aligned with one of eigenvectors of Sij, Pe predominates Pɛ, and marked reduction of drag is achieved.

  3. Effectiveness of Conceptual Change Text-Oriented Instruction on Students' Understanding of Energy in Chemical Reactions

    ERIC Educational Resources Information Center

    Tastan, Ozgecan; Yalcinkaya, Eylem; Boz, Yezdan

    2008-01-01

    The aim of this study is to compare the effectiveness of conceptual change text instruction (CCT) in the context of energy in chemical reactions. The subjects of the study were 60, 10th grade students at a high school, who were in two different classes and taught by the same teacher. One of the classes was randomly selected as the experimental…

  4. Effectiveness of Conceptual Change Text-Oriented Instruction on Students' Understanding of Energy in Chemical Reactions

    ERIC Educational Resources Information Center

    Tastan, Ozgecan; Yalcinkaya, Eylem; Boz, Yezdan

    2008-01-01

    The aim of this study is to compare the effectiveness of conceptual change text instruction (CCT) in the context of energy in chemical reactions. The subjects of the study were 60, 10th grade students at a high school, who were in two different classes and taught by the same teacher. One of the classes was randomly selected as the experimental…

  5. Computational Investigation of Impact Energy Absorption Capability of Polyurea Coatings via Deformation-Induced Glass Transition

    DTIC Science & Technology

    2010-01-01

    homepage: www.e lsev ier .com/ locate /msea Computational investigation of impact energy absorption capability of polyurea coatings via deformation-induced...Keywords: Polyurea Computational analysis Glass transition Blast/impact energy absorption coating a b s t r a c t A number of experimental investigations...reported in the open literature have indicated that the applica- tion of polyurea coatings can substantially improve blast and ballistic impact

  6. Computer Simulation of a Traveling-Wave Direct Energy Converter

    NASA Astrophysics Data System (ADS)

    Katayama, Hideaki; Sato, Kunihiro; Miyawaki, Fujio

    Beam-circuit code is presented to simulate a Traveling-Wave Direct Energy Converter (TWDEC), which recovers the energy of fusion protons escaping from a FRC/D3He fusion reactor. A transmission line loop for propagation of the electrostatic traveling wave is designed using lumped constant elements L.C.R. Electrostatic coupling between proton beam and circuits is treated by directly solving Poisson’s equation. Circuit equations are transformed to temporal finite-difference equations, which are solved following the leap-flog scheme. Simulation results display desirable performance characteristics. Traveling wave with a fixed frequency is excited spontaneously without any external power supply. The wave is kept its equilibrium state under loading, and the wave is stable to variation of the load.

  7. Reverse energy partitioning-An efficient algorithm for computing the density of states, partition functions, and free energy of solids.

    PubMed

    Do, Hainam; Wheatley, Richard J

    2016-08-28

    A robust and model free Monte Carlo simulation method is proposed to address the challenge in computing the classical density of states and partition function of solids. Starting from the minimum configurational energy, the algorithm partitions the entire energy range in the increasing energy direction ("upward") into subdivisions whose integrated density of states is known. When combined with the density of states computed from the "downward" energy partitioning approach [H. Do, J. D. Hirst, and R. J. Wheatley, J. Chem. Phys. 135, 174105 (2011)], the equilibrium thermodynamic properties can be evaluated at any temperature and in any phase. The method is illustrated in the context of the Lennard-Jones system and can readily be extended to other molecular systems and clusters for which the structures are known.

  8. The use of intraoperative computed tomography navigation in pituitary surgery promises a better intraoperative orientation in special cases

    PubMed Central

    Linsler, Stefan; Antes, Sebastian; Senger, Sebastian; Oertel, Joachim

    2016-01-01

    Objective: The safety of endoscopic skull base surgery can be enhanced by accurate navigation in preoperative computed tomography (CT) and magnetic resonance imaging (MRI). Here, we report our initial experience of real-time intraoperative CT-guided navigation surgery for pituitary tumors in childhood. Materials and Methods: We report the case of a 15-year-old girl with a huge growth hormone-secreting pituitary adenoma with supra- and perisellar extension. Furthermore, the skull base was infiltrated. In this case, we performed an endonasal transsphenoidal approach for debulking the adenoma and for chiasma decompression. We used an MRI neuronavigation (Medtronic Stealth Air System) which was registered via intraoperative CT scan (Siemens CT Somatom). Preexisting MRI studies (navigation protocol) were fused with the intraoperative CT scans to enable three-dimensional navigation based on MR and CT imaging data. Intraoperatively, we did a further CT scan for resection control. Results: The intraoperative accuracy of the neuronavigation was excellent. There was an adjustment of <1 mm. The navigation was very helpful for orientation on the destroyed skull base in the sphenoid sinus. After opening the sellar region and tumor debulking, we did a CT scan for resection control because the extent of resection was not credible evaluable in this huge infiltrating adenoma. Thereby, we were able to demonstrate a sufficient decompression of the chiasma and complete resection of the medial part of the adenoma in the intraoperative CT images. Conclusions: The use of intraoperative CT/MRI-guided neuronavigation for transsphenoidal surgery is a time-effective, safe, and technically beneficial technique for special cases. PMID:27695249

  9. The use of intraoperative computed tomography navigation in pituitary surgery promises a better intraoperative orientation in special cases.

    PubMed

    Linsler, Stefan; Antes, Sebastian; Senger, Sebastian; Oertel, Joachim

    2016-01-01

    The safety of endoscopic skull base surgery can be enhanced by accurate navigation in preoperative computed tomography (CT) and magnetic resonance imaging (MRI). Here, we report our initial experience of real-time intraoperative CT-guided navigation surgery for pituitary tumors in childhood. We report the case of a 15-year-old girl with a huge growth hormone-secreting pituitary adenoma with supra- and perisellar extension. Furthermore, the skull base was infiltrated. In this case, we performed an endonasal transsphenoidal approach for debulking the adenoma and for chiasma decompression. We used an MRI neuronavigation (Medtronic Stealth Air System) which was registered via intraoperative CT scan (Siemens CT Somatom). Preexisting MRI studies (navigation protocol) were fused with the intraoperative CT scans to enable three-dimensional navigation based on MR and CT imaging data. Intraoperatively, we did a further CT scan for resection control. The intraoperative accuracy of the neuronavigation was excellent. There was an adjustment of <1 mm. The navigation was very helpful for orientation on the destroyed skull base in the sphenoid sinus. After opening the sellar region and tumor debulking, we did a CT scan for resection control because the extent of resection was not credible evaluable in this huge infiltrating adenoma. Thereby, we were able to demonstrate a sufficient decompression of the chiasma and complete resection of the medial part of the adenoma in the intraoperative CT images. The use of intraoperative CT/MRI-guided neuronavigation for transsphenoidal surgery is a time-effective, safe, and technically beneficial technique for special cases.

  10. Intrinsic gas production kinetics of selected intermediates in anaerobic filters for demand-orientated energy supply.

    PubMed

    Krümpel, Johannes Hagen; Illi, Lukas; Lemmer, Andreas

    2017-04-11

    As a consequence of a growing share of solar and wind power, recent research on biogas production highlighted a need for demand-orientated, flexible gas production to provide grid services and enable a decentralized stabilization of the electricity infrastructure. Two-staged anaerobic digestion is particularly suitable for shifting the methane production into times of higher demand due to the spatio-temporal separation of hydrolysis and methanogenesis. To provide a basis for predicting gas production in an anaerobic filter, kinetic parameters of gas production have been determined experimentally in this study. A new methodology is used, enabling their determination during continuous operation. An order in methane production rate could be established by comparing the half lives of methane production. The order was beginning with the fastest: acetic acid>ethanol>butyric acid>iso-butyric acid>valeric acid>propionic acid>1,2propanediol>lactic acid. However, the mixture of a natural hydrolysate from the acidification tank appeared to produce methane faster than all single components tested.

  11. Computed Minimum Energy Pathway for Isomerization in Ketene

    NASA Technical Reports Server (NTRS)

    Walch, Stephen P.; Lee, Timothy J.; Langhoff, S. R. (Technical Monitor)

    1994-01-01

    A minimum energy pathway for interchange of the CH groups in ketene via a C2v structure has been obtained using complete active space self consistent field (CASSCF) derivative methods with a polarized valence double zeta basis set to define the reaction pathway followed by multi-reference internally contracted configuration interaction (ICCI) calculations with a [3s3p2d/3s2p] basis set to determine the energetics. Qualitatively, the C2v structure is found to be a shallow minimum on the potential energy surface separated from ketene by a small barrier (0.2 kcal/mol), a second minimum, and a larger barrier (3.0 kcal/mol). The minimum energy pathway leading from the C2v minimum to ketene starts by simultaneous rotation of the farther CH group out of the plane and away from the oxygen followed by increase of the CCO angle and subsequent 1,2-migration of the H of the nearer CH group toward the carbon of the farther CH group.

  12. Minimizing the Free Energy: A Computer Method for Teaching Chemical Equilibrium Concepts.

    ERIC Educational Resources Information Center

    Heald, Emerson F.

    1978-01-01

    Presents a computer method for teaching chemical equilibrium concepts using material balance conditions and the minimization of the free energy. Method for the calculation of chemical equilibrium, the computer program used to solve equilibrium problems and applications of the method are also included. (HM)

  13. On-line computer system for use with low- energy nuclear physics experiments is reported

    NASA Technical Reports Server (NTRS)

    Gemmell, D. S.

    1969-01-01

    Computer program handles data from low-energy nuclear physics experiments which utilize the ND-160 pulse-height analyzer and the PHYLIS computing system. The program allows experimenters to choose from about 50 different basic data-handling functions and to prescribe the order in which these functions will be performed.

  14. Minimizing the Free Energy: A Computer Method for Teaching Chemical Equilibrium Concepts.

    ERIC Educational Resources Information Center

    Heald, Emerson F.

    1978-01-01

    Presents a computer method for teaching chemical equilibrium concepts using material balance conditions and the minimization of the free energy. Method for the calculation of chemical equilibrium, the computer program used to solve equilibrium problems and applications of the method are also included. (HM)

  15. Monte Carlo Computational Modeling of the Energy Dependence of Atomic Oxygen Undercutting of Protected Polymers

    NASA Technical Reports Server (NTRS)

    Banks, Bruce A.; Stueber, Thomas J.; Norris, Mary Jo

    1998-01-01

    A Monte Carlo computational model has been developed which simulates atomic oxygen attack of protected polymers at defect sites in the protective coatings. The parameters defining how atomic oxygen interacts with polymers and protective coatings as well as the scattering processes which occur have been optimized to replicate experimental results observed from protected polyimide Kapton on the Long Duration Exposure Facility (LDEF) mission. Computational prediction of atomic oxygen undercutting at defect sites in protective coatings for various arrival energies was investigated. The atomic oxygen undercutting energy dependence predictions enable one to predict mass loss that would occur in low Earth orbit, based on lower energy ground laboratory atomic oxygen beam systems. Results of computational model prediction of undercut cavity size as a function of energy and defect size will be presented to provide insight into expected in-space mass loss of protected polymers with protective coating defects based on lower energy ground laboratory testing.

  16. Solar energy conversion systems engineering and economic analysis radiative energy input/thermal electric output computation. Volume III

    SciTech Connect

    Russo, G.

    1982-09-01

    The direct energy flux analytical model, an analysis of the results, and a brief description of a non-steady state model of a thermal solar energy conversion system implemented on a code, SIRR2, as well as the coupling of CIRR2 which computes global solar flux on a collector and SIRR2 are presented. It is shown how the CIRR2 and, mainly, the SIRR2 codes may be used for a proper design of a solar collector system. (LEW)

  17. Final rotational state distributions from NO(vi = 11) in collisions with Au(111): the magnitude of vibrational energy transfer depends on orientation in molecule-surface collisions.

    PubMed

    Krüger, Bastian C; Bartels, Nils; Wodtke, Alec M; Schäfer, Tim

    2016-06-01

    When NO molecules collide at a Au(111) surface, their interaction is controlled by several factors; especially important are the molecules' orientation with respect to the surface (N-first vs. O-first) and their distance of closest approach. In fact, the former may control the latter as N-first orientations are attractive and O-first orientations are repulsive. In this work, we employ electric fields to control the molecules' incidence orientation in combination with rotational rainbow scattering detection. Specifically, we report final rotational state distributions of oriented NO(vi = 11) molecules scattered from Au(111) for final vibrational states between vf = 4 and 11. For O-first collisions, the interaction potential is highly repulsive preventing the close approach and scattering results in high-J rainbows. By contrast, these rainbows are not seen for the more intimate collisions possible for attractive N-first orientations. In this way, we reveal the influence of orientation and the distance of closest approach on vibrational relaxation of NO(vi = 11) in collisions with a Au(111) surface. We also elucidate the influence of steering forces which cause the O-first oriented molecules to rotate to an N-first orientation during their approach to the surface. The experiments show that when NO collides at the surface with the N-atom first, on average more than half of the initial vibrational energy is lost; whereas O-first oriented collisions lose much less vibrational energy. These observations qualitatively confirm theoretical predictions of electronically non-adiabatic NO interactions at Au(111).

  18. Effectiveness of Conceptual Change Text-oriented Instruction on Students' Understanding of Energy in Chemical Reactions

    NASA Astrophysics Data System (ADS)

    Taştan, Özgecan; Yalçınkaya, Eylem; Boz, Yezdan

    2008-10-01

    The aim of this study is to compare the effectiveness of conceptual change text instruction (CCT) in the context of energy in chemical reactions. The subjects of the study were 60, 10th grade students at a high school, who were in two different classes and taught by the same teacher. One of the classes was randomly selected as the experimental group in which CCT instruction was applied, and the other as the control group in which traditional teaching method was used. The data were obtained through the use of Energy Concept Test (ECT), the Attitude Scale towards Chemistry (ASC) and Science Process Skill Test (SPST). In order to find out the effect of the conceptual change text on students' learning of energy concept, independent sample t-tests, ANCOVA (analysis of covariance) and ANOVA (analysis of variance) were used. Results revealed that there was a statistically significant mean difference between the experimental and control group in terms of students' ECT total mean scores; however, there was no statistically significant difference between the experimental and control group in terms of students' attitude towards chemistry. These findings suggest that conceptual change text instruction enhances the understanding and achievement.

  19. Computer aided optimal design of compressed air energy storage systems

    NASA Astrophysics Data System (ADS)

    Ahrens, F. W.; Sharma, A.; Ragsdell, K. M.

    1980-07-01

    An automated procedure for the design of Compressed Air Energy Storage (CAES) systems is presented. The procedure relies upon modern nonlinear programming algorithms, decomposition theory, and numerical models of the various system components. Two modern optimization methods are employed; BIAS, a Method of Multipliers code and OPT, a Generalized Reduced Gradient code. The procedure is demonstrated by the design of a CAES facility employing the Media, Illinois Galesville aquifer as the reservoir. The methods employed produced significant reduction in capital and operating cost, and in number of aquifer wells required.

  20. Topology of surfaces for molecular Stark energy, alignment, and orientation generated by combined permanent and induced electric dipole interactions

    SciTech Connect

    Schmidt, Burkhard; Friedrich, Bretislav

    2014-02-14

    We show that combined permanent and induced electric dipole interactions of linear polar and polarizable molecules with collinear electric fields lead to a sui generis topology of the corresponding Stark energy surfaces and of other observables – such as alignment and orientation cosines – in the plane spanned by the permanent and induced dipole interaction parameters. We find that the loci of the intersections of the surfaces can be traced analytically and that the eigenstates as well as the number of their intersections can be characterized by a single integer index. The value of the index, distinctive for a particular ratio of the interaction parameters, brings out a close kinship with the eigenproperties obtained previously for a class of Stark states via the apparatus of supersymmetric quantum mechanics.

  1. Topology of surfaces for molecular Stark energy, alignment, and orientation generated by combined permanent and induced electric dipole interactions

    NASA Astrophysics Data System (ADS)

    Schmidt, Burkhard; Friedrich, Bretislav

    2014-02-01

    We show that combined permanent and induced electric dipole interactions of linear polar and polarizable molecules with collinear electric fields lead to a sui generis topology of the corresponding Stark energy surfaces and of other observables - such as alignment and orientation cosines - in the plane spanned by the permanent and induced dipole interaction parameters. We find that the loci of the intersections of the surfaces can be traced analytically and that the eigenstates as well as the number of their intersections can be characterized by a single integer index. The value of the index, distinctive for a particular ratio of the interaction parameters, brings out a close kinship with the eigenproperties obtained previously for a class of Stark states via the apparatus of supersymmetric quantum mechanics.

  2. Study of shock shape and strength as a function of plasma energy using background oriented schlieren and shadowgraph

    NASA Astrophysics Data System (ADS)

    Singh, Bhavini; Rajendran, Lalit; Giarra, Matthew; Bane, Sally; Vlachos, Pavlos

    2016-11-01

    The formation of a spark is a random, chaotic process. The flow field generated by this spark can be used in flow control and plasma assisted combustion applications. In order to understand the flow field some time after spark discharge (approximately 1 microsecond), it is important to observe the shape and strength of the shockwave immediately following the plasma discharge. It is also important to understand the effect that the energy deposited in the spark gap has on the shock strength and shock shape. We therefore propose a background oriented schlieren (BOS) technique to measure density gradients associated with the spark discharge and hence quantify shock strength. Simultaneous shadowgraph measurements will be used to observe the shape of the shock and compare it with the reconstructed density gradients obtained from BOS measurements.

  3. Low-energy D{sup +} and H{sup +} ion irradiation effects on highly oriented pyrolytic graphite

    SciTech Connect

    Kue Park, Jun; Won Lee, Kyu; Hee Han, Jun; Jung Kweon, Jin; Kim, Dowan; Eui Lee, Cheol; Lim, Sun-Taek; Kim, Gon-Ho; Noh, S. J.; Kim, H. S.

    2013-12-07

    We have investigated the low-energy (100 eV) D{sup +} and H{sup +} ion irradiation effects on the structural and chemical properties of highly oriented pyrolytic graphite (HOPG). Structural disorder due to the ion irradiation was identified by the Raman spectroscopy, the D{sup +} irradiation giving rise to greater structural disorder than the H{sup +} irradiation. Only sp{sup 2} bonding was identified in the X-ray photoemission spectroscopy of the D{sup +}-irradiated HOPG, indicating no change in the surface chemical structure. The H{sup +} irradiation, on the other hand, gave rise to sp{sup 3} bonding and π−π{sup *} transition, the sp{sup 3} bonding increasing with increasing irradiation dose. It is thus shown that the chemical properties of the HOPG surface may be sensitively modified by the low-energy H{sup +} ion irradiation, but not by the low-energy D{sup +} ion irradiation.

  4. Effects of excluded volume and correlated molecular orientations on Förster resonance energy transfer in liquid water

    SciTech Connect

    Yang, Mino

    2014-04-14

    Förster theory for the survival probability of excited chromophores is generalized to include the effects of excluded volume and orientation correlation in the molecular distribution. An analytical expression for survival probability was derived and written in terms of a few simple elementary functions. Because of the excluded volume, the survival probability exhibits exponential decay at early times and stretched exponential decay at later times. Experimental schemes to determine the size of the molecular excluded volume are suggested. With the present generalization of theory, we analyzed vibrational resonance energy transfer kinetics in neat water. Excluded volume effects prove to be important and slow down the kinetics at early times. The majority of intermolecular resonance energy transfer was found to occur with exponential kinetics, as opposed to the stretched exponential behavior predicted by Förster theory. Quantum yields of intra-molecular vibrational relaxation, intra-, and intermolecular energy transfer were calculated to be 0.413, 0.167, and 0.420, respectively.

  5. Theoretical studies of potential energy surfaces and computational methods

    SciTech Connect

    Shepard, R.

    1993-12-01

    This project involves the development, implementation, and application of theoretical methods for the calculation and characterization of potential energy surfaces involving molecular species that occur in hydrocarbon combustion. These potential energy surfaces require an accurate and balanced treatment of reactants, intermediates, and products. This difficult challenge is met with general multiconfiguration self-consistent-field (MCSCF) and multireference single- and double-excitation configuration interaction (MRSDCI) methods. In contrast to the more common single-reference electronic structure methods, this approach is capable of describing accurately molecular systems that are highly distorted away from their equilibrium geometries, including reactant, fragment, and transition-state geometries, and of describing regions of the potential surface that are associated with electronic wave functions of widely varying nature. The MCSCF reference wave functions are designed to be sufficiently flexible to describe qualitatively the changes in the electronic structure over the broad range of geometries of interest. The necessary mixing of ionic, covalent, and Rydberg contributions, along with the appropriate treatment of the different electron-spin components (e.g. closed shell, high-spin open-shell, low-spin open shell, radical, diradical, etc.) of the wave functions, are treated correctly at this level. Further treatment of electron correlation effects is included using large scale multireference CI wave functions, particularly including the single and double excitations relative to the MCSCF reference space. This leads to the most flexible and accurate large-scale MRSDCI wave functions that have been used to date in global PES studies.

  6. Factors Affecting Energy Barriers for Pyramidal Inversion in Amines and Phosphines: A Computational Chemistry Lab Exercise

    ERIC Educational Resources Information Center

    Montgomery, Craig D.

    2013-01-01

    An undergraduate exercise in computational chemistry that investigates the energy barrier for pyramidal inversion of amines and phosphines is presented. Semiempirical calculations (PM3) of the ground-state and transition-state energies for NR[superscript 1]R[superscript 2]R[superscript 3] and PR[superscript 1]R[superscript 2]R[superscript 3] allow…

  7. Factors Affecting Energy Barriers for Pyramidal Inversion in Amines and Phosphines: A Computational Chemistry Lab Exercise

    ERIC Educational Resources Information Center

    Montgomery, Craig D.

    2013-01-01

    An undergraduate exercise in computational chemistry that investigates the energy barrier for pyramidal inversion of amines and phosphines is presented. Semiempirical calculations (PM3) of the ground-state and transition-state energies for NR[superscript 1]R[superscript 2]R[superscript 3] and PR[superscript 1]R[superscript 2]R[superscript 3] allow…

  8. BigData and computing challenges in high energy and nuclear physics

    NASA Astrophysics Data System (ADS)

    Klimentov, A.; Grigorieva, M.; Kiryanov, A.; Zarochentsev, A.

    2017-06-01

    In this contribution we discuss the various aspects of the computing resource needs experiments in High Energy and Nuclear Physics, in particular at the Large Hadron Collider. This will evolve in the future when moving from LHC to HL-LHC in ten years from now, when the already exascale levels of data we are processing could increase by a further order of magnitude. The distributed computing environment has been a great success and the inclusion of new super-computing facilities, cloud computing and volunteering computing for the future is a big challenge, which we are successfully mastering with a considerable contribution from many super-computing centres around the world, academic and commercial cloud providers. We also discuss R&D computing projects started recently in National Research Center ``Kurchatov Institute''

  9. Spin-neurons: A possible path to energy-efficient neuromorphic computers

    NASA Astrophysics Data System (ADS)

    Sharad, Mrigank; Fan, Deliang; Roy, Kaushik

    2013-12-01

    Recent years have witnessed growing interest in the field of brain-inspired computing based on neural-network architectures. In order to translate the related algorithmic models into powerful, yet energy-efficient cognitive-computing hardware, computing-devices beyond CMOS may need to be explored. The suitability of such devices to this field of computing would strongly depend upon how closely their physical characteristics match with the essential computing primitives employed in such models. In this work, we discuss the rationale of applying emerging spin-torque devices for bio-inspired computing. Recent spin-torque experiments have shown the path to low-current, low-voltage, and high-speed magnetization switching in nano-scale magnetic devices. Such magneto-metallic, current-mode spin-torque switches can mimic the analog summing and "thresholding" operation of an artificial neuron with high energy-efficiency. Comparison with CMOS-based analog circuit-model of a neuron shows that "spin-neurons" (spin based circuit model of neurons) can achieve more than two orders of magnitude lower energy and beyond three orders of magnitude reduction in energy-delay product. The application of spin-neurons can therefore be an attractive option for neuromorphic computers of future.

  10. Spin-neurons: A possible path to energy-efficient neuromorphic computers

    SciTech Connect

    Sharad, Mrigank; Fan, Deliang; Roy, Kaushik

    2013-12-21

    Recent years have witnessed growing interest in the field of brain-inspired computing based on neural-network architectures. In order to translate the related algorithmic models into powerful, yet energy-efficient cognitive-computing hardware, computing-devices beyond CMOS may need to be explored. The suitability of such devices to this field of computing would strongly depend upon how closely their physical characteristics match with the essential computing primitives employed in such models. In this work, we discuss the rationale of applying emerging spin-torque devices for bio-inspired computing. Recent spin-torque experiments have shown the path to low-current, low-voltage, and high-speed magnetization switching in nano-scale magnetic devices. Such magneto-metallic, current-mode spin-torque switches can mimic the analog summing and “thresholding” operation of an artificial neuron with high energy-efficiency. Comparison with CMOS-based analog circuit-model of a neuron shows that “spin-neurons” (spin based circuit model of neurons) can achieve more than two orders of magnitude lower energy and beyond three orders of magnitude reduction in energy-delay product. The application of spin-neurons can therefore be an attractive option for neuromorphic computers of future.

  11. Energy-Efficient Computational Chemistry: Comparison of x86 and ARM Systems.

    PubMed

    Keipert, Kristopher; Mitra, Gaurav; Sunriyal, Vaibhav; Leang, Sarom S; Sosonkina, Masha; Rendell, Alistair P; Gordon, Mark S

    2015-11-10

    The computational efficiency and energy-to-solution of several applications using the GAMESS quantum chemistry suite of codes is evaluated for 32-bit and 64-bit ARM-based computers, and compared to an x86 machine. The x86 system completes all benchmark computations more quickly than either ARM system and is the best choice to minimize time to solution. The ARM64 and ARM32 computational performances are similar to each other for Hartree-Fock and density functional theory energy calculations. However, for memory-intensive second-order perturbation theory energy and gradient computations the lower ARM32 read/write memory bandwidth results in computation times as much as 86% longer than on the ARM64 system. The ARM32 system is more energy efficient than the x86 and ARM64 CPUs for all benchmarked methods, while the ARM64 CPU is more energy efficient than the x86 CPU for some core counts and molecular sizes.

  12. Estimation of free-energy differences from computed work distributions: an application of Jarzynski's equality.

    PubMed

    Echeverria, Ignacia; Amzel, L Mario

    2012-09-13

    Equilibrium free-energy differences can be computed from nonequilibrium molecular dynamics (MD) simulations using Jarzynski's equality (Jarzynski, C. Phys. Rev. Lett.1997, 78, 2690) by combining a large set of independent trajectories (path ensemble). Here we present the multistep trajectory combination (MSTC) method to compute free-energy differences, which by combining trajectories significantly reduces the number of trajectories necessary to generate a representative path ensemble. This method generates well-sampled work distributions, even for large systems, by combining parts of a relatively small number of trajectories carried out in steps. To assess the efficiency of the MSTC method, we derived analytical expressions and used them to compute the bias and the variance of the free-energy estimates along with numerically calculated values. We show that the MSTC method significantly reduces both the bias and variance of the free-energy estimates compared to the estimates obtained using single-step trajectories. In addition, because in the MSTC method the process is divided into steps, it is feasible to compute the reverse transition. By combining the forward and reverse processes, the free-energy difference can be computed using the Crooks' fluctuation theorem (Crooks, G. E. J. Stat. Phys.1998, 90, 1481 and Crooks, G. E. Phys. Rev. E 2000, 61, 2361) or Bennett's acceptance ratio (Bennett, C. H. J. Comput. Phys. 1976, 22, 245), which further reduces the bias and variance of the estimates.

  13. A Variable Refrigerant Flow Heat Pump Computer Model in EnergyPlus

    SciTech Connect

    Raustad, Richard A.

    2013-01-01

    This paper provides an overview of the variable refrigerant flow heat pump computer model included with the Department of Energy's EnergyPlusTM whole-building energy simulation software. The mathematical model for a variable refrigerant flow heat pump operating in cooling or heating mode, and a detailed model for the variable refrigerant flow direct-expansion (DX) cooling coil are described in detail.

  14. Connecting Free Energy Surfaces in Implicit and Explicit Solvent: an Efficient Method to Compute Conformational and Solvation Free Energies

    PubMed Central

    Deng, Nanjie; Zhang, Bin W.; Levy, Ronald M.

    2015-01-01

    The ability to accurately model solvent effects on free energy surfaces is important for understanding many biophysical processes including protein folding and misfolding, allosteric transitions and protein-ligand binding. Although all-atom simulations in explicit solvent can provide an accurate model for biomolecules in solution, explicit solvent simulations are hampered by the slow equilibration on rugged landscapes containing multiple basins separated by barriers. In many cases, implicit solvent models can be used to significantly speed up the conformational sampling; however, implicit solvent simulations do not fully capture the effects of a molecular solvent, and this can lead to loss of accuracy in the estimated free energies. Here we introduce a new approach to compute free energy changes in which the molecular details of explicit solvent simulations are retained while also taking advantage of the speed of the implicit solvent simulations. In this approach, the slow equilibration in explicit solvent, due to the long waiting times before barrier crossing, is avoided by using a thermodynamic cycle which connects the free energy basins in implicit solvent and explicit solvent using a localized decoupling scheme. We test this method by computing conformational free energy differences and solvation free energies of the model system alanine dipeptide in water. The free energy changes between basins in explicit solvent calculated using fully explicit solvent paths agree with the corresponding free energy differences obtained using the implicit/explicit thermodynamic cycle to within 0.3 kcal/mol out of ~3 kcal/mol at only ~8 % of the computational cost. We note that WHAM methods can be used to further improve the efficiency and accuracy of the explicit/implicit thermodynamic cycle. PMID:26236174

  15. Connecting free energy surfaces in implicit and explicit solvent: an efficient method to compute conformational and solvation free energies.

    PubMed

    Deng, Nanjie; Zhang, Bin W; Levy, Ronald M

    2015-06-09

    The ability to accurately model solvent effects on free energy surfaces is important for understanding many biophysical processes including protein folding and misfolding, allosteric transitions, and protein–ligand binding. Although all-atom simulations in explicit solvent can provide an accurate model for biomolecules in solution, explicit solvent simulations are hampered by the slow equilibration on rugged landscapes containing multiple basins separated by barriers. In many cases, implicit solvent models can be used to significantly speed up the conformational sampling; however, implicit solvent simulations do not fully capture the effects of a molecular solvent, and this can lead to loss of accuracy in the estimated free energies. Here we introduce a new approach to compute free energy changes in which the molecular details of explicit solvent simulations are retained while also taking advantage of the speed of the implicit solvent simulations. In this approach, the slow equilibration in explicit solvent, due to the long waiting times before barrier crossing, is avoided by using a thermodynamic cycle which connects the free energy basins in implicit solvent and explicit solvent using a localized decoupling scheme. We test this method by computing conformational free energy differences and solvation free energies of the model system alanine dipeptide in water. The free energy changes between basins in explicit solvent calculated using fully explicit solvent paths agree with the corresponding free energy differences obtained using the implicit/explicit thermodynamic cycle to within 0.3 kcal/mol out of ∼3 kcal/mol at only ∼8% of the computational cost. We note that WHAM methods can be used to further improve the efficiency and accuracy of the implicit/explicit thermodynamic cycle.

  16. Impact of office productivity cloud computing on energy consumption and greenhouse gas emissions.

    PubMed

    Williams, Daniel R; Tang, Yinshan

    2013-05-07

    Cloud computing is usually regarded as being energy efficient and thus emitting less greenhouse gases (GHG) than traditional forms of computing. When the energy consumption of Microsoft's cloud computing Office 365 (O365) and traditional Office 2010 (O2010) software suites were tested and modeled, some cloud services were found to consume more energy than the traditional form. The developed model in this research took into consideration the energy consumption at the three main stages of data transmission; data center, network, and end user device. Comparable products from each suite were selected and activities were defined for each product to represent a different computing type. Microsoft provided highly confidential data for the data center stage, while the networking and user device stages were measured directly. A new measurement and software apportionment approach was defined and utilized allowing the power consumption of cloud services to be directly measured for the user device stage. Results indicated that cloud computing is more energy efficient for Excel and Outlook which consumed less energy and emitted less GHG than the standalone counterpart. The power consumption of the cloud based Outlook (8%) and Excel (17%) was lower than their traditional counterparts. However, the power consumption of the cloud version of Word was 17% higher than its traditional equivalent. A third mixed access method was also measured for Word which emitted 5% more GHG than the traditional version. It is evident that cloud computing may not provide a unified way forward to reduce energy consumption and GHG. Direct conversion from the standalone package into the cloud provision platform can now consider energy and GHG emissions at the software development and cloud service design stage using the methods described in this research.

  17. Emotion recognition (sometimes) depends on horizontal orientations

    PubMed Central

    Huynh, Carol M; Balas, Benjamin

    2014-01-01

    Face recognition depends critically on horizontal orientations (Goffaux & Dakin, 2010). Face images that lack horizontal features are harder to recognize than those that have that information preserved. Presently, we asked if facial emotional recognition also exhibits this dependency by asking observers to categorize orientation-filtered happy and sad expressions. Furthermore, we aimed to dissociate image-based orientation energy from object-based orientation by rotating images 90-degrees in the picture-plane. In our first experiment, we showed that the perception of emotional expression does depend on horizontal orientations and that object-based orientation constrained performance more than image-based orientation. In Experiment 2 we showed that mouth openness (i.e. open versus closed-mouths) also influenced the emotion-dependent reliance on horizontal information. Lastly, we describe a simple computational analysis that demonstrates that the impact of mouth openness was not predicted by variation in the distribution of orientation energy across horizontal and vertical orientation bands. Overall, our results suggest that emotion recognition does largely depend on horizontal information defined relative to the face, but that this bias is modulated by multiple factors that introduce variation in appearance across and within distinct emotions. PMID:24664854

  18. Large Scale Computing and Storage Requirements for Basic Energy Sciences Research

    SciTech Connect

    Gerber, Richard; Wasserman, Harvey

    2011-03-31

    The National Energy Research Scientific Computing Center (NERSC) is the leading scientific computing facility supporting research within the Department of Energy's Office of Science. NERSC provides high-performance computing (HPC) resources to approximately 4,000 researchers working on about 400 projects. In addition to hosting large-scale computing facilities, NERSC provides the support and expertise scientists need to effectively and efficiently use HPC systems. In February 2010, NERSC, DOE's Office of Advanced Scientific Computing Research (ASCR) and DOE's Office of Basic Energy Sciences (BES) held a workshop to characterize HPC requirements for BES research through 2013. The workshop was part of NERSC's legacy of anticipating users future needs and deploying the necessary resources to meet these demands. Workshop participants reached a consensus on several key findings, in addition to achieving the workshop's goal of collecting and characterizing computing requirements. The key requirements for scientists conducting research in BES are: (1) Larger allocations of computational resources; (2) Continued support for standard application software packages; (3) Adequate job turnaround time and throughput; and (4) Guidance and support for using future computer architectures. This report expands upon these key points and presents others. Several 'case studies' are included as significant representative samples of the needs of science teams within BES. Research teams scientific goals, computational methods of solution, current and 2013 computing requirements, and special software and support needs are summarized in these case studies. Also included are researchers strategies for computing in the highly parallel, 'multi-core' environment that is expected to dominate HPC architectures over the next few years. NERSC has strategic plans and initiatives already underway that address key workshop findings. This report includes a brief summary of those relevant to issues

  19. Benefits of texture analysis of dual energy CT for Computer-Aided pulmonary embolism detection.

    PubMed

    Foncubierta-Rodríguez, Antonio; Jiménez del Toro, Óscar Alfonso; Platon, Alexandra; Poletti, Pierre-Alexandre; Müller, Henning; Depeursinge, Adrien

    2013-01-01

    Pulmonary embolism is an avoidable cause of death if treated immediately but delays in diagnosis and treatment lead to an increased risk. Computer-assisted image analysis of both unenhanced and contrast-enhanced computed tomography (CT) have proven useful for diagnosis of pulmonary embolism. Dual energy CT provides additional information over the standard single energy scan by generating four-dimensional (4D) data, in our case with 11 energy levels in 3D. In this paper a 4D texture analysis method capable of detecting pulmonary embolism in dual energy CT is presented. The method uses wavelet-based visual words together with an automatic geodesic-based region of interest detection algorithm to characterize the texture properties of each lung lobe. Results show an increase in performance with respect to the single energy CT analysis, as well as an accuracy gain compared to preliminary work on a small dataset.

  20. Ermod: fast and versatile computation software for solvation free energy with approximate theory of solutions.

    PubMed

    Sakuraba, Shun; Matubayasi, Nobuyuki

    2014-08-05

    ERmod is a software package to efficiently and approximately compute the solvation free energy using the method of energy representation. Molecular simulation is to be conducted at two condensed-phase systems of the solution of interest and the reference solvent with test-particle insertion of the solute. The subprogram ermod in ERmod then provides a set of energy distribution functions from the simulation trajectories, and another subprogram slvfe determines the solvation free energy from the distribution functions through an approximate functional. This article describes the design and implementation of ERmod, and illustrates its performance in solvent water for two organic solutes and two protein solutes. Actually, the free-energy computation with ERmod is not restricted to the solvation in homogeneous medium such as fluid and polymer and can treat the binding into weakly ordered system with nano-inhomogeneity such as micelle and lipid membrane. ERmod is available on web at http://sourceforge.net/projects/ermod.

  1. Evaluation of reinitialization-free nonvolatile computer systems for energy-harvesting Internet of things applications

    NASA Astrophysics Data System (ADS)

    Onizawa, Naoya; Tamakoshi, Akira; Hanyu, Takahiro

    2017-08-01

    In this paper, reinitialization-free nonvolatile computer systems are designed and evaluated for energy-harvesting Internet of things (IoT) applications. In energy-harvesting applications, as power supplies generated from renewable power sources cause frequent power failures, data processed need to be backed up when power failures occur. Unless data are safely backed up before power supplies diminish, reinitialization processes are required when power supplies are recovered, which results in low energy efficiencies and slow operations. Using nonvolatile devices in processors and memories can realize a faster backup than a conventional volatile computer system, leading to a higher energy efficiency. To evaluate the energy efficiency upon frequent power failures, typical computer systems including processors and memories are designed using 90 nm CMOS or CMOS/magnetic tunnel junction (MTJ) technologies. Nonvolatile ARM Cortex-M0 processors with 4 kB MRAMs are evaluated using a typical computing benchmark program, Dhrystone, which shows a few order-of-magnitude reductions in energy in comparison with a volatile processor with SRAM.

  2. Optimization of energy level for coronary angiography with dual-energy and dual-source computed tomography.

    PubMed

    Okayama, Satoshi; Seno, Ayako; Soeda, Tsunenari; Takami, Yasuhiro; Kawakami, Rika; Somekawa, Satoshi; Ishigami, Ken-Ichi; Takeda, Yukiji; Kawata, Hiroyuki; Horii, Manabu; Uemura, Shiro; Saito, Yoshihiko

    2012-04-01

    Dual-energy computed tomography (DE-CT) uses polyenergetic X-rays at 100- and 140-kVp tube energy, and generates 120-kVp composite images that are referred to as polyenergetic images (PEIs). Moreover, DE-CT can produce monoenergetic images (MEIs) at any effective energy level. We evaluated whether the image quality of coronary angiography is improved by optimizing the energy levels of DE-CT. We retrospectively evaluated data sets obtained from 24 consecutive patients using cardiac DE-CT at 100- and 140-kVp tube energy with a dual-source scanner. Signal-to-noise ratios (SNRs) were evaluated in the left ascending coronary artery in PEIs, and in MEIs reconstructed at 40, 50, 60, 70, 80, 90, 100, 130, 160 and 190 keV. Energy levels of 100, 120 and 140 kVp generated the highest SNRs in PEIs from 10, 12 and 2 patients, respectively, at 60, 70 and 80 keV in MEIs from 2, 10 and 10 patients, respectively, and at 90 and 100 keV in those from one patient each. Optimization of the energy level for each patient increased the SNR by 16.6% in PEIs (P < 0.0001) and by 18.2% in MEIs (P < 0.05), compared with 120-kVp composite images. The image quality of coronary angiography using DE-CT can be improved by optimizing the energy level for individual patients.

  3. Computer control of the energy output of a klystron in the SLC

    SciTech Connect

    Jobe, R.K.; Browne, M.J.; Flores, M.; Phinney, N.; Schwarz, H.D.; Sheppard, J.C.

    1987-02-01

    Hardware and software have been developed to permit computer control of the output of high power klystrons on a pulsed basis. Control of the klystron output is accomplished by varying the input drive via a pulsed rf attenuator. Careful power calibrations permit accurate calculation of the available energy, as seen by the beam, over the full range of the klystron output. The ability to control precisely the energy output allows for energy feed-forward as well as energy feedback applications. Motivation for this work has been the need to adjust the energy of beams launched into various regions of the SLC. Vernier klystrons play a crucial role in the energy delivered from the SLC injector, linac, and positron source. This paper discusses the hardware development, energy calculations, and software implementation. Operational results are presented.

  4. The Energy Systems Optimization Computer Program /ESOP/ developed for Modular Integrated Utility Systems /MIUS/ analysis

    NASA Technical Reports Server (NTRS)

    Ferden, S. L.; Rochelle, W. C.; Stallings, R. D.; Brandli, A. E.; Lively, C. F., Jr.

    1974-01-01

    A significant energy and cost savings can be obtained by integrating various utility services (space heating and cooling, electrical power generation, solid waste disposal, potable water, and waste water treatment) into a single unit which provides buildings or groups of buildings with these services. This paper presents a description of a computer program, called the Energy Systems Optimization Program (ESOP). This program predicts the loads, energy requirements, equipment sizes, and life-cycle costs of alternative methods of meeting these utility requirements. The program has been used extensively for performing energy analyses of Modular Integrated Utility Systems (MIUS).

  5. The Energy Systems Optimization Computer Program /ESOP/ developed for Modular Integrated Utility Systems /MIUS/ analysis

    NASA Technical Reports Server (NTRS)

    Ferden, S. L.; Rochelle, W. C.; Stallings, R. D.; Brandli, A. E.; Lively, C. F., Jr.

    1974-01-01

    A significant energy and cost savings can be obtained by integrating various utility services (space heating and cooling, electrical power generation, solid waste disposal, potable water, and waste water treatment) into a single unit which provides buildings or groups of buildings with these services. This paper presents a description of a computer program, called the Energy Systems Optimization Program (ESOP). This program predicts the loads, energy requirements, equipment sizes, and life-cycle costs of alternative methods of meeting these utility requirements. The program has been used extensively for performing energy analyses of Modular Integrated Utility Systems (MIUS).

  6. EDITORIAL: Optical orientation Optical orientation

    NASA Astrophysics Data System (ADS)

    SAME ADDRESS *, Yuri; Landwehr, Gottfried

    2008-11-01

    priority of the discovery in the literature, which was partly caused by the existence of the Iron Curtain. I had already enjoyed contact with Boris in the 1980s when the two volumes of Landau Level Spectroscopy were being prepared [2]. He was one of the pioneers of magneto-optics in semiconductors. In the 1950s the band structure of germanium and silicon was investigated by magneto-optical methods, mainly in the United States. No excitonic effects were observed and the band structure parameters were determined without taking account of excitons. However, working with cuprous oxide, which is a direct semiconductor with a relative large energy gap, Zakharchenya and his co-worker Seysan showed that in order to obtain correct band structure parameters, it is necessary to take excitons into account [3]. About 1970 Boris started work on optical orientation. Early work by Hanle in Germany in the 1920s on the depolarization of luminescence in mercury vapour by a transverse magnetic field was not appreciated for a long time. Only in the late 1940s did Kastler and co-workers in Paris begin a systematic study of optical pumping, which led to the award of a Nobel prize. The ideas of optical pumping were first applied by Georges Lampel to solid state physics in 1968. He demonstrated optical orientation of free carriers in silicon. The detection method was nuclear magnetic resonance; optically oriented free electrons dynamically polarized the 29Si nuclei of the host lattice. The first optical detection of spin orientation was demonstrated by with the III-V semiconductor GaSb by Parsons. Due to the various interaction mechanisms of spins with their environment, the effects occurring in semiconductors are naturally more complex than those in atoms. Optical detection is now the preferred method to detect spin alignment in semiconductors. The orientation of spins in crystals pumped with circularly polarized light is deduced from the degree of circular polarization of the recombination

  7. Parallel computers

    SciTech Connect

    Treveaven, P.

    1989-01-01

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

  8. Ultra-low-energy non-volatile straintronic computing using single multiferroic composites

    NASA Astrophysics Data System (ADS)

    Roy, Kuntal

    2013-10-01

    The primary impediment to continued downscaling of traditional charge-based electronic devices in accordance with Moore's law is the excessive energy dissipation that takes place in the device during switching of bits. One very promising solution is to utilize multiferroic heterostructures, comprised of a single-domain magnetostrictive nanomagnet strain-coupled to a piezoelectric layer, in which the magnetization can be switched between its two stable states while dissipating minuscule amount of energy. However, no efficient and viable means of computing is proposed so far. Here we show that such single multiferroic composites can act as universal logic gates for computing purposes, which we demonstrate by solving the stochastic Landau-Lifshitz-Gilbert equation of magnetization dynamics in the presence of room-temperature thermal fluctuations. The proposed concept can overwhelmingly simplify the design of large-scale circuits and portend a highly dense yet an ultra-low-energy computing paradigm for our future information processing systems.

  9. Life-cycle energy demand and global warming potential of computational logic.

    PubMed

    Boyd, Sarah B; Horvath, Arpad; Dornfeld, David

    2009-10-01

    Computational logic, in the form of semiconductor chips of the complementary metal oxide semiconductor (CMOS) transistor structure, is used in personal computers, wireless devices, IT network infrastructure, and nearly all modem electronics. This study provides a life-cycle energy analysis for CMOS chips over 7 technology generations with the purpose of comparing energy demand and global warming potential (GWP) impacts of the life-cycle stages, examining trends in these impacts over time and evaluating their sensitivity to data uncertainty and changes in production metrics such as yield. A hybrid life-cycle assessment (LCA) model is used. While life-cycle energy and GWP of emissions have increased on the basis of a wafer or die, these impacts have been reducing per unit of computational power. Sensitivity analysis of the model shows that impacts have the highest relative sensitivity to wafer yield, line yield, and die size and largest absolute sensitivity to the use-phase power demand of the chip.

  10. Free energy minimization to predict RNA secondary structures and computational RNA design.

    PubMed

    Churkin, Alexander; Weinbrand, Lina; Barash, Danny

    2015-01-01

    Determining the RNA secondary structure from sequence data by computational predictions is a long-standing problem. Its solution has been approached in two distinctive ways. If a multiple sequence alignment of a collection of homologous sequences is available, the comparative method uses phylogeny to determine conserved base pairs that are more likely to form as a result of billions of years of evolution than by chance. In the case of single sequences, recursive algorithms that compute free energy structures by using empirically derived energy parameters have been developed. This latter approach of RNA folding prediction by energy minimization is widely used to predict RNA secondary structure from sequence. For a significant number of RNA molecules, the secondary structure of the RNA molecule is indicative of its function and its computational prediction by minimizing its free energy is important for its functional analysis. A general method for free energy minimization to predict RNA secondary structures is dynamic programming, although other optimization methods have been developed as well along with empirically derived energy parameters. In this chapter, we introduce and illustrate by examples the approach of free energy minimization to predict RNA secondary structures.

  11. A computation method of dual-energy x-ray imaging

    NASA Astrophysics Data System (ADS)

    Mou, Xuanqin; Tang, Shaojie; Hong, Wei

    2006-03-01

    Dual-energy X-ray imaging is an important method of medical imaging, capable of not only obtaining spatial information of imaging object but also disclosing its chemical components, and has many applications in clinic. The current computation methods of dual-energy imaging are still based on the model of mono-energy spectrum imaging with some linear calibration, while they are incapable to reflect correctly the physical characteristics of dual-energy imaging and obstruct deeper research in this field. The article presents a new medical X-ray imaging model in accordance with physics of imaging and its corresponding computational method. The computation process includes two steps: first, to compute two attenuation parameters that have clear physical meaning: equivalent electron density and attenuation parameter of photoemission; then to compute the components of high- and low-density mass through a group of simple equation with two variables. Experiments showed that such method has quite a satisfactory precision in theory, that is, the solutions of parameters under different exposure voltages and thickness of tissue for several main tissues of human body are much low in deviations, whose quotient of standard deviation divided by mean are mostly under 0.1%, and at most 0.32%. The method provides not only a new computational way for dual-energy X-ray imaging, but also a feasible analysis for its nature. In addition, the method can be used to linearly rectify data of dual-energy CT and analyze the chemical component of reconstructed object by means of parameters clear in physics.

  12. A dual-energy approach for improvement of the measurement consistency in computed tomography

    NASA Astrophysics Data System (ADS)

    Jansson, Anton; Pejryd, Lars

    2016-11-01

    Computed tomography is increasingly adopted by industries for metrological and material evaluation. The technology enables new measurement possibilities, while also challenging old measurement methods in their established territories. There are, however, uncertainties related with the computed tomography method. Investigation of multi-material components with, in particular, varying material thickness can result in unreliable measurements. In this paper the effects of multi-materials, and differing material thickness, on computed tomography measurement consistency has been studied. The aim of the study was to identify measurement inconsistencies and attempt to correct these with a dual-energy computed tomography approach. In this pursuit, a multi-material phantom was developed, containing reliable measurement points and custom-ability with regards to material combinations. A dual-energy method was developed and implemented using sequential acquisition and pre-reconstruction fusing of projections. It was found that measurements made on the multi-material phantom with a single computed tomography scan were highly inconsistent. It was also found that the dual-energy approach was able to reduce the measurement inconsistencies. However, more work is required with the automation of the dual-energy approach presented in this paper since it is highly operator dependant.

  13. Cloud computing for energy management in smart grid - an application survey

    NASA Astrophysics Data System (ADS)

    Naveen, P.; Kiing Ing, Wong; Kobina Danquah, Michael; Sidhu, Amandeep S.; Abu-Siada, Ahmed

    2016-03-01

    The smart grid is the emerging energy system wherein the application of information technology, tools and techniques that make the grid run more efficiently. It possesses demand response capacity to help balance electrical consumption with supply. The challenges and opportunities of emerging and future smart grids can be addressed by cloud computing. To focus on these requirements, we provide an in-depth survey on different cloud computing applications for energy management in the smart grid architecture. In this survey, we present an outline of the current state of research on smart grid development. We also propose a model of cloud based economic power dispatch for smart grid.

  14. A biomolecular implementation of logically reversible computation with minimal energy dissipation.

    PubMed

    Klein, J P; Leete, T H; Rubin, H

    1999-10-01

    Energy dissipation associated with logic operations imposes a fundamental physical limit on computation and is generated by the entropic cost of information erasure, which is a consequence of irreversible logic elements. We show how to encode information in DNA and use DNA amplification to implement a logically reversible gate that comprises a complete set of operators capable of universal computation. We also propose a method using this design to connect, or 'wire', these gates together in a biochemical fashion to create a logic network, allowing complex parallel computations to be executed. The architecture of the system permits highly parallel operations and has properties that resemble well known genetic regulatory systems.

  15. CALCULATION OF GAMMA SPECTRA IN A PLASTIC SCINTILLATOR FOR ENERGY CALIBRATIONAND DOSE COMPUTATION.

    PubMed

    Kim, Chankyu; Yoo, Hyunjun; Kim, Yewon; Moon, Myungkook; Kim, Jong Yul; Kang, Dong Uk; Lee, Daehee; Kim, Myung Soo; Cho, Minsik; Lee, Eunjoong; Cho, Gyuseong

    2016-09-01

    Plastic scintillation detectors have practical advantages in the field of dosimetry. Energy calibration of measured gamma spectra is important for dose computation, but it is not simple in the plastic scintillators because of their different characteristics and a finite resolution. In this study, the gamma spectra in a polystyrene scintillator were calculated for the energy calibration and dose computation. Based on the relationship between the energy resolution and estimated energy broadening effect in the calculated spectra, the gamma spectra were simply calculated without many iterations. The calculated spectra were in agreement with the calculation by an existing method and measurements. © The Author 2016. Published by Oxford University Press. All rights reserved. For Permissions, please email: journals.permissions@oup.com.

  16. Path Integral Computation of Quantum Free Energy Differences Due to Alchemical Transformations Involving Mass and Potential.

    PubMed

    Pérez, Alejandro; von Lilienfeld, O Anatole

    2011-08-09

    Thermodynamic integration, perturbation theory, and λ-dynamics methods were applied to path integral molecular dynamics calculations to investigate free energy differences due to "alchemical" transformations. Several estimators were formulated to compute free energy differences in solvable model systems undergoing changes in mass and/or potential. Linear and nonlinear alchemical interpolations were used for the thermodynamic integration. We find improved convergence for the virial estimators, as well as for the thermodynamic integration over nonlinear interpolation paths. Numerical results for the perturbative treatment of changes in mass and electric field strength in model systems are presented. We used thermodynamic integration in ab initio path integral molecular dynamics to compute the quantum free energy difference of the isotope transformation in the Zundel cation. The performance of different free energy methods is discussed.

  17. Computational chemistry for graphene-based energy applications: progress and challenges.

    PubMed

    Hughes, Zak E; Walsh, Tiffany R

    2015-04-28

    Research in graphene-based energy materials is a rapidly growing area. Many graphene-based energy applications involve interfacial processes. To enable advances in the design of these energy materials, such that their operation, economy, efficiency and durability is at least comparable with fossil-fuel based alternatives, connections between the molecular-scale structure and function of these interfaces are needed. While it is experimentally challenging to resolve this interfacial structure, molecular simulation and computational chemistry can help bridge these gaps. In this Review, we summarise recent progress in the application of computational chemistry to graphene-based materials for fuel cells, batteries, photovoltaics and supercapacitors. We also outline both the bright prospects and emerging challenges these techniques face for application to graphene-based energy materials in future.

  18. Computational chemistry for graphene-based energy applications: progress and challenges

    NASA Astrophysics Data System (ADS)

    Hughes, Zak E.; Walsh, Tiffany R.

    2015-04-01

    Research in graphene-based energy materials is a rapidly growing area. Many graphene-based energy applications involve interfacial processes. To enable advances in the design of these energy materials, such that their operation, economy, efficiency and durability is at least comparable with fossil-fuel based alternatives, connections between the molecular-scale structure and function of these interfaces are needed. While it is experimentally challenging to resolve this interfacial structure, molecular simulation and computational chemistry can help bridge these gaps. In this Review, we summarise recent progress in the application of computational chemistry to graphene-based materials for fuel cells, batteries, photovoltaics and supercapacitors. We also outline both the bright prospects and emerging challenges these techniques face for application to graphene-based energy materials in future.

  19. Accurate ab initio potential energy computations for the H sub 4 system: Tests of some analytic potential energy surfaces

    SciTech Connect

    Boothroyd, A.I. ); Dove, J.E.; Keogh, W.J. ); Martin, P.G. ); Peterson, M.R. )

    1991-09-15

    The interaction potential energy surface (PES) of H{sub 4} is of great importance for quantum chemistry, as a test case for molecule--molecule interactions. It is also required for a detailed understanding of certain astrophysical processes, namely, collisional excitation and dissociation of H{sub 2} in molecular clouds, at densities too low to be accessible experimentally. Accurate {ital ab} {ital initio} energies were computed for 6046 conformations of H{sub 4}, using a multiple reference (single and) double excitation configuration interaction (MRD-CI) program. Both systematic and random'' errors were estimated to have an rms size of 0.6 mhartree, for a total rms error of about 0.9 mhartree (or 0.55 kcal/mol) in the final {ital ab} {ital initio} energy values. It proved possible to include in a self-consistent way {ital ab} {ital initio} energies calculated by Schwenke, bringing the number of H{sub 4} conformations to 6101. {ital Ab} {ital initio} energies were also computed for 404 conformations of H{sub 3}; adding {ital ab} {ital initio} energies calculated by other authors yielded a total of 772 conformations of H{sub 3}. (The H{sub 3} results, and an improved analytic PES for H{sub 3}, are reported elsewhere.) {ital Ab} {ital initio} energies are tabulated in this paper only for a sample of H{sub 4} conformations; a full list of all 6101 conformations of H{sub 4} (and 772 conformations of H{sub 3} ) is available from Physics Auxiliary Publication Service (PAPS), or from the authors.

  20. Report of the Subpanel on Theoretical Computing of the High Energy Physics Advisory Panel

    SciTech Connect

    Not Available

    1984-09-01

    The Subpanel on Theoretical Computing of the High Energy Physics Advisory Panel (HEPAP) was formed in July 1984 to make recommendations concerning the need for state-of-the-art computing for theoretical studies. The specific Charge to the Subpanel is attached as Appendix A, and the full membership is listed in Appendix B. For the purposes of this study, theoretical computing was interpreted as encompassing both investigations in the theory of elementary particles and computation-intensive aspects of accelerator theory and design. Many problems in both areas are suited to realize the advantages of vectorized processing. The body of the Subpanel Report is organized as follows. The Introduction, Section I, explains some of the goals of computational physics as it applies to elementary particle theory and accelerator design. Section II reviews the availability of mainframe supercomputers to researchers in the United States, in Western Europe, and in Japan. Other promising approaches to large-scale computing are summarized in Section III. Section IV details the current computing needs for problems in high energy theory, and for beam dynamics studies. The Subpanel Recommendations appear in Section V. The Appendices attached to this Report give the Charge to the Subpanel, the Subpanel membership, and some background information on the financial implications of establishing a supercomputer center.

  1. Energy conservation and analysis and evaluation. [specifically at Slidell Computer Complex

    NASA Technical Reports Server (NTRS)

    1976-01-01

    The survey assembled and made recommendations directed at conserving utilities and reducing the use of energy at the Slidell Computer Complex. Specific items included were: (1) scheduling and controlling the use of gas and electricity, (2) building modifications to reduce energy, (3) replacement of old, inefficient equipment, (4) modifications to control systems, (5) evaluations of economizer cycles in HVAC systems, and (6) corrective settings for thermostats, ductstats, and other temperature and pressure control devices.

  2. The Clinical Impact of Accurate Cystine Calculi Characterization Using Dual-Energy Computed Tomography.

    PubMed

    Haley, William E; Ibrahim, El-Sayed H; Qu, Mingliang; Cernigliaro, Joseph G; Goldfarb, David S; McCollough, Cynthia H

    2015-01-01

    Dual-energy computed tomography (DECT) has recently been suggested as the imaging modality of choice for kidney stones due to its ability to provide information on stone composition. Standard postprocessing of the dual-energy images accurately identifies uric acid stones, but not other types. Cystine stones can be identified from DECT images when analyzed with advanced postprocessing. This case report describes clinical implications of accurate diagnosis of cystine stones using DECT.

  3. Surface modifications and optical variations of (−1 1 1) lattice oriented CuO nanofilms for solar energy applications

    SciTech Connect

    Dhanasekaran, V.; Mahalingam, T.

    2013-09-01

    Graphical abstract: - Highlights: • The films are grown using a low cost SILAR method. • The pH value is found to play a significant role in the property of the resulting films. • The fabrication of band pass filters between 450 nm and 1000 nm is envisaged. • Electrical conductivity and optical band gap values were found to be 68.1 × 10{sup −3} Ω{sup −1} cm{sup −1} and 1.08 eV. • Coating may aid the small band of frequencies could pave way for enhancing the efficiency. - Abstract: This paper reports on the preparation and characterization of Successive Ionic Layer by Adsorption and Reaction (SILAR) grown CuO thin films. The films were deposited onto glass substrates at various solution pH values. The thickness of the film is increased with increase of solution pH values. X-ray diffraction analysis revealed that the prepared films exhibited the monoclinic structure with (−1 1 1) predominant orientation. The optimized pH value is 11 ± 0.1. The microstructure, morphology, optical and electrical properties are studied and reported. The transmission spectra (T) at normal incidence revealed that the films exhibit indirect transitions and may be tailored for passing selected bands of frequencies in visible near IR range. The activation energy is estimated to be about 0.29 eV.

  4. Dual-energy computed tomography for the detection of focal liver lesions.

    PubMed

    Lago, K N; Vallejos, J; Capuñay, C; Salas, E; Reynoso, E; Carpio, J B; Carrascosa, P M

    To qualitatively and quantitatively explore the spectral study of focal liver lesions, comparing it with the usual polychromatic assessment with single-energy computed tomography. We prospectively studied 50 patients with at least one focal liver lesion who were referred for abdominal multidetector computed tomography with intravenous contrast material. The portal phase was acquired with dual energy sources. The density of the lesions and of the surrounding liver parenchyma was measured both in the baseline polychromatic acquisition and in the posterior monochromatic reconstructions at 40 keV, 70 keV, and 140 keV. Spectral curves were traced and the dual-energy indices and contrast-to-noise ratio were calculated. Lastly, the quality of the images and the detectability of the lesions were assessed qualitatively. Densitometric differences between the different types of lesions (avascular and vascularized) and the liver were greater at low energy levels (left side of the spectral curve) than in the polychromatic evaluation. In the subjective assessment, the 40keV energy level had the greatest lesion detectability. Monochromatic spectral study with dual-energy computed tomography provides better lesion detectability at 40keV compared to that provided by the ordinary polychromatic evaluation. Copyright © 2017 SERAM. Publicado por Elsevier España, S.L.U. All rights reserved.

  5. Computing Alchemical Free Energy Differences with Hamiltonian Replica Exchange Molecular Dynamics (H-REMD) Simulations.

    PubMed

    Meng, Yilin; Dashti, Danial Sabri; Roitberg, Adrian E

    2011-09-13

    Alchemical free energy calculations play a very important role in the field of molecular modeling. Efforts have been made to improve the accuracy and precision of those calculations. One of the efforts is to employ a Hamiltonian replica exchange molecular dynamics (H-REMD) method to enhance conformational sampling. In this paper, we demonstrated that HREMD method not only improves convergence in alchemical free energy calculations but also can be used to compute free energy differences directly via the Free Energy Perturbation (FEP)algorithm. We show a direct mapping between the H-REMD and the usual FEP equations, which are then used directly to compute free energies. The H-REMD alchemical free energy calculation (Replica exchange Free Energy Perturbation, REFEP) was tested on predicting the pK(a) value of the buried Asp26 in thioredoxin. We compare the results of REFEP with TI and regular FEP simulations. REFEP calculations converged faster than those from TI and regular FEP simulations. The final predicted pK(a) value from the H-REMD simulation was also very accurate, only 0.4 pK(a) unit above the experimental value. Utilizing the REFEP algorithm significantly improves conformational sampling, and this in turn improves the convergence of alchemical free energy simulations.

  6. Computing Alchemical Free Energy Differences with Hamiltonian Replica Exchange Molecular Dynamics (H-REMD) Simulations

    PubMed Central

    Meng, Yilin; Dashti, Danial Sabri; Roitberg, Adrian E.

    2011-01-01

    Alchemical free energy calculations play a very important role in the field of molecular modeling. Efforts have been made to improve the accuracy and precision of those calculations. One of the efforts is to employ a Hamiltonian replica exchange molecular dynamics (H-REMD) method to enhance conformational sampling. In this paper, we demonstrated that HREMD method not only improves convergence in alchemical free energy calculations but also can be used to compute free energy differences directly via the Free Energy Perturbation (FEP)algorithm. We show a direct mapping between the H-REMD and the usual FEP equations, which are then used directly to compute free energies. The H-REMD alchemical free energy calculation (Replica exchange Free Energy Perturbation, REFEP) was tested on predicting the pKa value of the buried Asp26 in thioredoxin. We compare the results of REFEP with TI and regular FEP simulations. REFEP calculations converged faster than those from TI and regular FEP simulations. The final predicted pKa value from the H-REMD simulation was also very accurate, only 0.4 pKa unit above the experimental value. Utilizing the REFEP algorithm significantly improves conformational sampling, and this in turn improves the convergence of alchemical free energy simulations. PMID:22125475

  7. Orientation dependant charge transfer at fullerene/Zn-phthalocyanine (C60/ZnPc) interface: Implications for energy level alignment and photovoltaic properties

    SciTech Connect

    Javaid, Saqib; Javed Akhtar, M.

    2016-08-01

    Recently, experimental results have shown that photovoltaic properties of Fullerene (C60)/Phthalocyanine based devices improve considerably as molecular orientation is changed from edge-on to face-on. In this work, we have studied the impact of molecular orientation on C60/ZnPc interfacial properties, particularly focusing on experimentally observed face-on and edge-on configuration, using density functional theory based simulations. The results show that the interfacial electronic properties are strongly anisotropic: direction of charge transfer and interface dipole fluctuates as molecular orientation is switched. As a result of orientation dependant interface dipole, difference between acceptor LUMO and donor HOMO increases as the orientation is changed from edge-on to face-on, suggesting a consequent increase in open circuit voltage (V{sub OC}). Moreover, adsorption and electronic properties indicate that the interfacial interactions are much stronger in the face-on configuration which should further facilitate the charge-separation process. These findings elucidate the energy level alignment at C60/ZnPc interface and help to identify interface dipole as the origin of the orientation dependence of V{sub OC}.

  8. Computational Plasma Physics at the Bleeding Edge: Simulating Kinetic Turbulence Dynamics in Fusion Energy Sciences

    NASA Astrophysics Data System (ADS)

    Tang, William

    2013-04-01

    Advanced computing is generally recognized to be an increasingly vital tool for accelerating progress in scientific research in the 21st Century. The imperative is to translate the combination of the rapid advances in super-computing power together with the emergence of effective new algorithms and computational methodologies to help enable corresponding increases in the physics fidelity and the performance of the scientific codes used to model complex physical systems. If properly validated against experimental measurements and verified with mathematical tests and computational benchmarks, these codes can provide more reliable predictive capability for the behavior of complex systems, including fusion energy relevant high temperature plasmas. The magnetic fusion energy research community has made excellent progress in developing advanced codes for which computer run-time and problem size scale very well with the number of processors on massively parallel supercomputers. A good example is the effective usage of the full power of modern leadership class computational platforms from the terascale to the petascale and beyond to produce nonlinear particle-in-cell simulations which have accelerated progress in understanding the nature of plasma turbulence in magnetically-confined high temperature plasmas. Illustrative results provide great encouragement for being able to include increasingly realistic dynamics in extreme-scale computing campaigns to enable predictive simulations with unprecedented physics fidelity. Some illustrative examples will be presented of the algorithmic progress from the magnetic fusion energy sciences area in dealing with low memory per core extreme scale computing challenges for the current top 3 supercomputers worldwide. These include advanced CPU systems (such as the IBM-Blue-Gene-Q system and the Fujitsu K Machine) as well as the GPU-CPU hybrid system (Titan).

  9. Computationally efficient characterization of potential energy surfaces based on fingerprint distances

    NASA Astrophysics Data System (ADS)

    Schaefer, Bastian; Goedecker, Stefan

    2016-07-01

    An analysis of the network defined by the potential energy minima of multi-atomic systems and their connectivity via reaction pathways that go through transition states allows us to understand important characteristics like thermodynamic, dynamic, and structural properties. Unfortunately computing the transition states and reaction pathways in addition to the significant energetically low-lying local minima is a computationally demanding task. We here introduce a computationally efficient method that is based on a combination of the minima hopping global optimization method and the insight that uphill barriers tend to increase with increasing structural distances of the educt and product states. This method allows us to replace the exact connectivity information and transition state energies with alternative and approximate concepts. Without adding any significant additional cost to the minima hopping global optimization approach, this method allows us to generate an approximate network of the minima, their connectivity, and a rough measure for the energy needed for their interconversion. This can be used to obtain a first qualitative idea on important physical and chemical properties by means of a disconnectivity graph analysis. Besides the physical insight obtained by such an analysis, the gained knowledge can be used to make a decision if it is worthwhile or not to invest computational resources for an exact computation of the transition states and the reaction pathways. Furthermore it is demonstrated that the here presented method can be used for finding physically reasonable interconversion pathways that are promising input pathways for methods like transition path sampling or discrete path sampling.

  10. Computer Series 41: Potential-Energy Surfaces and Transition-State Theory.

    ERIC Educational Resources Information Center

    Moss, S. J.; Coady, C. J.

    1983-01-01

    Describes computer programs involving the London-Eyring-Polany-Sato method (LEPS). The programs provide a valuable means of introducing students to potential energy surfaces and to the foundations of transition state theory. Program listings (with copies of student scripts) or programs on DOS 3.3 disc are available from authors. (JN)

  11. Computer Series 41: Potential-Energy Surfaces and Transition-State Theory.

    ERIC Educational Resources Information Center

    Moss, S. J.; Coady, C. J.

    1983-01-01

    Describes computer programs involving the London-Eyring-Polany-Sato method (LEPS). The programs provide a valuable means of introducing students to potential energy surfaces and to the foundations of transition state theory. Program listings (with copies of student scripts) or programs on DOS 3.3 disc are available from authors. (JN)

  12. The use of symbolic computation in radiative, energy, and neutron transport calculations. Final report

    SciTech Connect

    Frankel, J.I.

    1997-09-01

    This investigation used sysmbolic manipulation in developing analytical methods and general computational strategies for solving both linear and nonlinear, regular and singular integral and integro-differential equations which appear in radiative and mixed-mode energy transport. Contained in this report are seven papers which present the technical results as individual modules.

  13. Federal High Performance Computing and Communications Program. The Department of Energy Component.

    ERIC Educational Resources Information Center

    Department of Energy, Washington, DC. Office of Energy Research.

    This report, profusely illustrated with color photographs and other graphics, elaborates on the Department of Energy (DOE) research program in High Performance Computing and Communications (HPCC). The DOE is one of seven agency programs within the Federal Research and Development Program working on HPCC. The DOE HPCC program emphasizes research in…

  14. Computational modelling of panchromatic porphyrins with strong NIR absorptions for solar energy capture

    NASA Astrophysics Data System (ADS)

    Agnihotri, Neha

    2016-11-01

    Five potential push-pull porphyrin dyes (PR1-PR5) substituted with extended rylene anhydride units (n = 1-5) as electron acceptors and (4-dimethylamino) phenyl ethynylene as an electron donor have been investigated computationally using density functional theory and time dependent-density functional theory. Their molecular orbital energies are reported together with their singlet and triplet electronic transition energies, oscillator strengths and charge transfer characteristics. These sensitizers are panchromatic, their fully-allowed charge transfer transitions extend well into the near infrared and their HOMO and LUMO energies appear well-matched to the band gap and electrochemical potential requirements of dye-sensitized solar cells (DSSCs).

  15. Computer-Controlled System for Plasma Ion Energy Auto-Analyzer

    NASA Astrophysics Data System (ADS)

    Wu, Xian-qiu; Chen, Jun-fang; Jiang, Zhen-mei; Zhong, Qing-hua; Xiong, Yu-ying; Wu, Kai-hua

    2003-02-01

    A computer-controlled system for plasma ion energy auto-analyzer was technically studied for rapid and online measurement of plasma ion energy distribution. The system intelligently controls all the equipments via a RS-232 port, a printer port and a home-built circuit. The software designed by Lab VIEW G language automatically fulfils all of the tasks such as system initializing, adjustment of scanning-voltage, measurement of weak-current, data processing, graphic export, etc. By using the system, a few minutes are taken to acquire the whole ion energy distribution, which rapidly provides important parameters of plasma process techniques based on semiconductor devices and microelectronics.

  16. A simplified approach to strain energy release rate computations for interlaminar fracture of composites

    NASA Technical Reports Server (NTRS)

    Armanios, Erian A.; Rehfield, Lawrence W.

    1989-01-01

    A simple approach for the strain energy release rate computations based on the finite element method and a singular fitting model is presented. The model uses the stress and displacement distributions at the delamination front. The method is applied to a mixed-mode double cracked-lap-shear composite configuration. The strain energy release rate components predicted by the model are compared with the finite element crack-closure method. The effect of the mesh size on the stress and displacement distribution is isolated. The strain energy release rates predicted by relatively coarse mesh sizes are in good agreement with the finite element crack closure method.

  17. PREFACE: International Conference on Computing in High Energy and Nuclear Physics (CHEP'07)

    NASA Astrophysics Data System (ADS)

    Sobie, Randall; Tafirout, Reda; Thomson, Jana

    2007-07-01

    The 2007 International Conference on Computing in High Energy and Nuclear Physics (CHEP) was held on 2-7 September 2007 in Victoria, British Columbia, Canada. CHEP is a major series of international conferences for physicists and computing professionals from the High Energy and Nuclear Physics community, Computer Science and Information Technology. The CHEP conference provides an international forum to exchange information on computing experience and needs for the community, and to review recent, ongoing, and future activities. The CHEP'07 conference had close to 500 attendees with a program that included plenary sessions of invited oral presentations, a number of parallel sessions comprising oral and poster presentations, and an industrial exhibition. Conference tracks covered topics in Online Computing, Event Processing, Software Components, Tools and Databases, Software Tools and Information Systems, Computing Facilities, Production Grids and Networking, Grid Middleware and Tools, Distributed Data Analysis and Information Management and Collaborative Tools. The conference included a successful whale-watching excursion involving over 200 participants and a banquet at the Royal British Columbia Museum. The next CHEP conference will be held in Prague in March 2009. We would like thank the sponsors of the conference and the staff at the TRIUMF Laboratory and the University of Victoria who made the CHEP'07 a success. Randall Sobie and Reda Tafirout CHEP'07 Conference Chairs

  18. Evaluation of Emerging Energy-Efficient Heterogeneous Computing Platforms for Biomolecular and Cellular Simulation Workloads

    PubMed Central

    Stone, John E.; Hallock, Michael J.; Phillips, James C.; Peterson, Joseph R.; Luthey-Schulten, Zaida; Schulten, Klaus

    2016-01-01

    Many of the continuing scientific advances achieved through computational biology are predicated on the availability of ongoing increases in computational power required for detailed simulation and analysis of cellular processes on biologically-relevant timescales. A critical challenge facing the development of future exascale supercomputer systems is the development of new computing hardware and associated scientific applications that dramatically improve upon the energy efficiency of existing solutions, while providing increased simulation, analysis, and visualization performance. Mobile computing platforms have recently become powerful enough to support interactive molecular visualization tasks that were previously only possible on laptops and workstations, creating future opportunities for their convenient use for meetings, remote collaboration, and as head mounted displays for immersive stereoscopic viewing. We describe early experiences adapting several biomolecular simulation and analysis applications for emerging heterogeneous computing platforms that combine power-efficient system-on-chip multi-core CPUs with high-performance massively parallel GPUs. We present low-cost power monitoring instrumentation that provides sufficient temporal resolution to evaluate the power consumption of individual CPU algorithms and GPU kernels. We compare the performance and energy efficiency of scientific applications running on emerging platforms with results obtained on traditional platforms, identify hardware and algorithmic performance bottlenecks that affect the usability of these platforms, and describe avenues for improving both the hardware and applications in pursuit of the needs of molecular modeling tasks on mobile devices and future exascale computers. PMID:27516922

  19. Evaluation of Emerging Energy-Efficient Heterogeneous Computing Platforms for Biomolecular and Cellular Simulation Workloads.

    PubMed

    Stone, John E; Hallock, Michael J; Phillips, James C; Peterson, Joseph R; Luthey-Schulten, Zaida; Schulten, Klaus

    2016-05-01

    Many of the continuing scientific advances achieved through computational biology are predicated on the availability of ongoing increases in computational power required for detailed simulation and analysis of cellular processes on biologically-relevant timescales. A critical challenge facing the development of future exascale supercomputer systems is the development of new computing hardware and associated scientific applications that dramatically improve upon the energy efficiency of existing solutions, while providing increased simulation, analysis, and visualization performance. Mobile computing platforms have recently become powerful enough to support interactive molecular visualization tasks that were previously only possible on laptops and workstations, creating future opportunities for their convenient use for meetings, remote collaboration, and as head mounted displays for immersive stereoscopic viewing. We describe early experiences adapting several biomolecular simulation and analysis applications for emerging heterogeneous computing platforms that combine power-efficient system-on-chip multi-core CPUs with high-performance massively parallel GPUs. We present low-cost power monitoring instrumentation that provides sufficient temporal resolution to evaluate the power consumption of individual CPU algorithms and GPU kernels. We compare the performance and energy efficiency of scientific applications running on emerging platforms with results obtained on traditional platforms, identify hardware and algorithmic performance bottlenecks that affect the usability of these platforms, and describe avenues for improving both the hardware and applications in pursuit of the needs of molecular modeling tasks on mobile devices and future exascale computers.

  20. Updated energy budgets for neural computation in the neocortex and cerebellum

    PubMed Central

    Howarth, Clare; Gleeson, Padraig; Attwell, David

    2012-01-01

    The brain's energy supply determines its information processing power, and generates functional imaging signals. The energy use on the different subcellular processes underlying neural information processing has been estimated previously for the grey matter of the cerebral and cerebellar cortex. However, these estimates need reevaluating following recent work demonstrating that action potentials in mammalian neurons are much more energy efficient than was previously thought. Using this new knowledge, this paper provides revised estimates for the energy expenditure on neural computation in a simple model for the cerebral cortex and a detailed model of the cerebellar cortex. In cerebral cortex, most signaling energy (50%) is used on postsynaptic glutamate receptors, 21% is used on action potentials, 20% on resting potentials, 5% on presynaptic transmitter release, and 4% on transmitter recycling. In the cerebellar cortex, excitatory neurons use 75% and inhibitory neurons 25% of the signaling energy, and most energy is used on information processing by non-principal neurons: Purkinje cells use only 15% of the signaling energy. The majority of cerebellar signaling energy use is on the maintenance of resting potentials (54%) and postsynaptic receptors (22%), while action potentials account for only 17% of the signaling energy use. PMID:22434069

  1. Outer Membrane Protein Folding and Topology from a Computational Transfer Free Energy Scale.

    PubMed

    Lin, Meishan; Gessmann, Dennis; Naveed, Hammad; Liang, Jie

    2016-03-02

    Knowledge of the transfer free energy of amino acids from aqueous solution to a lipid bilayer is essential for understanding membrane protein folding and for predicting membrane protein structure. Here we report a computational approach that can calculate the folding free energy of the transmembrane region of outer membrane β-barrel proteins (OMPs) by combining an empirical energy function with a reduced discrete state space model. We quantitatively analyzed the transfer free energies of 20 amino acid residues at the center of the lipid bilayer of OmpLA. Our results are in excellent agreement with the experimentally derived hydrophobicity scales. We further exhaustively calculated the transfer free energies of 20 amino acids at all positions in the TM region of OmpLA. We found that the asymmetry of the Gram-negative bacterial outer membrane as well as the TM residues of an OMP determine its functional fold in vivo. Our results suggest that the folding process of an OMP is driven by the lipid-facing residues in its hydrophobic core, and its NC-IN topology is determined by the differential stabilities of OMPs in the asymmetrical outer membrane. The folding free energy is further reduced by lipid A and assisted by general depth-dependent cooperativities that exist between polar and ionizable residues. Moreover, context-dependency of transfer free energies at specific positions in OmpLA predict regions important for protein function as well as structural anomalies. Our computational approach is fast, efficient and applicable to any OMP.

  2. Dual energy computed tomography quantification of carotid plaques calcification: comparison between monochromatic and polychromatic energies with pathology correlation.

    PubMed

    Mannelli, Lorenzo; MacDonald, Lawrence; Mancini, Marcello; Ferguson, Marina; Shuman, William P; Ragucci, Monica; Monti, Serena; Xu, Dongxiang; Yuan, Chun; Mitsumori, Lee M

    2015-05-01

    We compared carotid plaque calcification detection sensitivity and apparent cross-sectional area on CT as a function of CT beam energy using conventional CT techniques and virtual mono-energetic CT images generated from dual-energy acquisitions. Five ex-vivo carotid endarterectomy (CEA) specimens were imaged with dual-energy computed tomography. Virtual monochromatic spectrum (VMS) CT images were reconstructed at energies between 40-140 keV. The same specimens were imaged using conventional polyenergetic spectrum (PS) CT with peak beam energies 80, 100, 120, and 140 kVp. The histological calcium areas on each corresponding CEA specimen were traced manually on digitized images of Toluidine-Blue/Basic-Fuchsin stained plastic sections. 40 keV VMS CT images provided high detection sensitivity (97 %) similar to conventional PS CT images (~96 %). The calcification size measured on CT decreased systematically with increasing CT beam energy; the rate of change was larger for the VMS images than for PS images. From a single dual-energy CT, multiple VMS-CT images can be generated, yielding equivalent detection sensitivity and size correlations as conventional PS-CT in CEA calcification imaging. VMS-CT at 80-100 keV provided the most accurate estimates of calcification size, as compared to histology, but detection sensitivity was reduced for smaller calcifications on these images. • Calcifications depicted at 80-100 keV were most similar to the histology standard. • Conventional polychromatic images demonstrated excellent correlation with plaque size at pathology. • Conventional polychromatic images systematically overestimate plaque size. • Plaque calcifications can be missed on high energy monochromatic images.

  3. Computation of free energy differences through nonequilibrium stochastic dynamics: The reaction coordinate case

    SciTech Connect

    Lelievre, Tony . E-mail: lelievre@cermics.enpc.fr; Rousset, Mathias . E-mail: rousset@cermics.enpc.fr; Stoltz, Gabriel . E-mail: stoltz@cermics.enpc.fr

    2007-03-20

    The computation of free energy differences through an exponential weighting of out-of-equilibrium paths (known as the Jarzynski equality [C. Jarzynski, Equilibrium free energy differences from nonequilibrium measurements: a master equation approach, Phys. Rev. E 56 (5) (1997) 5018-5035, C. Jarzynski, Nonequilibrium equality for free energy differences, Phys. Rev. Lett. 78 (14) (1997) 2690-2693]) is often used for transitions between states described by an external parameter in the Hamiltonian. An extension to transitions between states defined by different values of some reaction coordinate is presented here, using a projected Brownian dynamics. In contrast with other approaches (see e.g. [S. Park, F. Khalili-Araghi, E. Tajkhorshid, K. Schulten, Free energy calculation from steered molecular dynamics simulations using Jarzynski's equality, J. Chem. Phys. 119 (6) (2003) 3559-3566]), a projection is used rather than a constraining potential to let the constraints associated with the reaction coordinate evolve. It is shown how to use the Lagrange multipliers associated with these constraints to compute the work associated with a given trajectory. Appropriate discretizations are proposed. Some numerical results demonstrate the applicability of the method for the computation of free energy difference profiles.

  4. Methods for Efficiently and Accurately Computing Quantum Mechanical Free Energies for Enzyme Catalysis.

    PubMed

    Kearns, F L; Hudson, P S; Boresch, S; Woodcock, H L

    2016-01-01

    Enzyme activity is inherently linked to free energies of transition states, ligand binding, protonation/deprotonation, etc.; these free energies, and thus enzyme function, can be affected by residue mutations, allosterically induced conformational changes, and much more. Therefore, being able to predict free energies associated with enzymatic processes is critical to understanding and predicting their function. Free energy simulation (FES) has historically been a computational challenge as it requires both the accurate description of inter- and intramolecular interactions and adequate sampling of all relevant conformational degrees of freedom. The hybrid quantum mechanical molecular mechanical (QM/MM) framework is the current tool of choice when accurate computations of macromolecular systems are essential. Unfortunately, robust and efficient approaches that employ the high levels of computational theory needed to accurately describe many reactive processes (ie, ab initio, DFT), while also including explicit solvation effects and accounting for extensive conformational sampling are essentially nonexistent. In this chapter, we will give a brief overview of two recently developed methods that mitigate several major challenges associated with QM/MM FES: the QM non-Boltzmann Bennett's acceptance ratio method and the QM nonequilibrium work method. We will also describe usage of these methods to calculate free energies associated with (1) relative properties and (2) along reaction paths, using simple test cases with relevance to enzymes examples.

  5. Dynamic Voltage Frequency Scaling Simulator for Real Workflows Energy-Aware Management in Green Cloud Computing

    PubMed Central

    Cotes-Ruiz, Iván Tomás; Prado, Rocío P.; García-Galán, Sebastián; Muñoz-Expósito, José Enrique; Ruiz-Reyes, Nicolás

    2017-01-01

    Nowadays, the growing computational capabilities of Cloud systems rely on the reduction of the consumed power of their data centers to make them sustainable and economically profitable. The efficient management of computing resources is at the heart of any energy-aware data center and of special relevance is the adaptation of its performance to workload. Intensive computing applications in diverse areas of science generate complex workload called workflows, whose successful management in terms of energy saving is still at its beginning. WorkflowSim is currently one of the most advanced simulators for research on workflows processing, offering advanced features such as task clustering and failure policies. In this work, an expected power-aware extension of WorkflowSim is presented. This new tool integrates a power model based on a computing-plus-communication design to allow the optimization of new management strategies in energy saving considering computing, reconfiguration and networks costs as well as quality of service, and it incorporates the preeminent strategy for on host energy saving: Dynamic Voltage Frequency Scaling (DVFS). The simulator is designed to be consistent in different real scenarios and to include a wide repertory of DVFS governors. Results showing the validity of the simulator in terms of resources utilization, frequency and voltage scaling, power, energy and time saving are presented. Also, results achieved by the intra-host DVFS strategy with different governors are compared to those of the data center using a recent and successful DVFS-based inter-host scheduling strategy as overlapped mechanism to the DVFS intra-host technique. PMID:28085932

  6. Dynamic Voltage Frequency Scaling Simulator for Real Workflows Energy-Aware Management in Green Cloud Computing.

    PubMed

    Cotes-Ruiz, Iván Tomás; Prado, Rocío P; García-Galán, Sebastián; Muñoz-Expósito, José Enrique; Ruiz-Reyes, Nicolás

    2017-01-01

    Nowadays, the growing computational capabilities of Cloud systems rely on the reduction of the consumed power of their data centers to make them sustainable and economically profitable. The efficient management of computing resources is at the heart of any energy-aware data center and of special relevance is the adaptation of its performance to workload. Intensive computing applications in diverse areas of science generate complex workload called workflows, whose successful management in terms of energy saving is still at its beginning. WorkflowSim is currently one of the most advanced simulators for research on workflows processing, offering advanced features such as task clustering and failure policies. In this work, an expected power-aware extension of WorkflowSim is presented. This new tool integrates a power model based on a computing-plus-communication design to allow the optimization of new management strategies in energy saving considering computing, reconfiguration and networks costs as well as quality of service, and it incorporates the preeminent strategy for on host energy saving: Dynamic Voltage Frequency Scaling (DVFS). The simulator is designed to be consistent in different real scenarios and to include a wide repertory of DVFS governors. Results showing the validity of the simulator in terms of resources utilization, frequency and voltage scaling, power, energy and time saving are presented. Also, results achieved by the intra-host DVFS strategy with different governors are compared to those of the data center using a recent and successful DVFS-based inter-host scheduling strategy as overlapped mechanism to the DVFS intra-host technique.

  7. Reference energy extremal optimization: a stochastic search algorithm applied to computational protein design.

    PubMed

    Zhang, Naigong; Zeng, Chen

    2008-08-01

    We adapt a combinatorial optimization algorithm, extremal optimization (EO), for the search problem in computational protein design. This algorithm takes advantage of the knowledge of local energy information and systematically improves on the residues that have high local energies. Power-law probability distributions are used to select the backbone sites to be improved on and the rotamer choices to be changed to. We compare this method with simulated annealing (SA) and motivate and present an improved method, which we call reference energy extremal optimization (REEO). REEO uses reference energies to convert a problem with a structured local-energy profile to one with more random profile, and extremal optimization proves to be extremely efficient for the latter problem. We show in detail the large improvement we have achieved using REEO as compared to simulated annealing and discuss a number of other heuristics we have attempted to date. 2008 Wiley Periodicals, Inc.

  8. Simple prescription for computing the interparticle potential energy for D-dimensional gravity systems

    NASA Astrophysics Data System (ADS)

    Accioly, Antonio; Helayël-Neto, José; Barone, F. E.; Herdy, Wallace

    2015-02-01

    A straightforward prescription for computing the D-dimensional potential energy of gravitational models, which is strongly based on the Feynman path integral, is built up. Using this method, the static potential energy for the interaction of two masses is found in the context of D-dimensional higher-derivative gravity models, and its behavior is analyzed afterwards in both ultraviolet and infrared regimes. As a consequence, two new gravity systems in which the potential energy is finite at the origin, respectively, in D = 5 and D = 6, are found. Since the aforementioned prescription is equivalent to that based on the marriage between quantum mechanics (to leading order, i.e., in the first Born approximation) and the nonrelativistic limit of quantum field theory, and bearing in mind that the latter relies basically on the calculation of the nonrelativistic Feynman amplitude ({{M}NR}), a trivial expression for computing {{M}NR} is obtained from our prescription as an added bonus.

  9. Analytic computation of energy derivatives - Relationships among partial derivatives of a variationally determined function

    NASA Technical Reports Server (NTRS)

    King, H. F.; Komornicki, A.

    1986-01-01

    Formulas are presented relating Taylor series expansion coefficients of three functions of several variables, the energy of the trial wave function (W), the energy computed using the optimized variational wave function (E), and the response function (lambda), under certain conditions. Partial derivatives of lambda are obtained through solution of a recursive system of linear equations, and solution through order n yields derivatives of E through order 2n + 1, extending Puley's application of Wigner's 2n + 1 rule to partial derivatives in couple perturbation theory. An examination of numerical accuracy shows that the usual two-term second derivative formula is less stable than an alternative four-term formula, and that previous claims that energy derivatives are stationary properties of the wave function are fallacious. The results have application to quantum theoretical methods for the computation of derivative properties such as infrared frequencies and intensities.

  10. Multi-objective approach for energy-aware workflow scheduling in cloud computing environments.

    PubMed

    Yassa, Sonia; Chelouah, Rachid; Kadima, Hubert; Granado, Bertrand

    2013-01-01

    We address the problem of scheduling workflow applications on heterogeneous computing systems like cloud computing infrastructures. In general, the cloud workflow scheduling is a complex optimization problem which requires considering different criteria so as to meet a large number of QoS (Quality of Service) requirements. Traditional research in workflow scheduling mainly focuses on the optimization constrained by time or cost without paying attention to energy consumption. The main contribution of this study is to propose a new approach for multi-objective workflow scheduling in clouds, and present the hybrid PSO algorithm to optimize the scheduling performance. Our method is based on the Dynamic Voltage and Frequency Scaling (DVFS) technique to minimize energy consumption. This technique allows processors to operate in different voltage supply levels by sacrificing clock frequencies. This multiple voltage involves a compromise between the quality of schedules and energy. Simulation results on synthetic and real-world scientific applications highlight the robust performance of the proposed approach.

  11. Analytic computation of energy derivatives - Relationships among partial derivatives of a variationally determined function

    NASA Technical Reports Server (NTRS)

    King, H. F.; Komornicki, A.

    1986-01-01

    Formulas are presented relating Taylor series expansion coefficients of three functions of several variables, the energy of the trial wave function (W), the energy computed using the optimized variational wave function (E), and the response function (lambda), under certain conditions. Partial derivatives of lambda are obtained through solution of a recursive system of linear equations, and solution through order n yields derivatives of E through order 2n + 1, extending Puley's application of Wigner's 2n + 1 rule to partial derivatives in couple perturbation theory. An examination of numerical accuracy shows that the usual two-term second derivative formula is less stable than an alternative four-term formula, and that previous claims that energy derivatives are stationary properties of the wave function are fallacious. The results have application to quantum theoretical methods for the computation of derivative properties such as infrared frequencies and intensities.

  12. Color Doppler energy: computer analysis for detection of volume flow variations.

    PubMed

    Nilsson, A; Olofsson, P A; Lorén, I; Carlstedt, L; Nilsson, P

    1997-10-01

    The aims of this study were to (1) determine whether analysis of a color Doppler energy image can show small differences in volume flow and (2) determine the performance characteristics of color Doppler energy to aid future analyses. Flow through a silicone tube in a waterbath was insonated, and the images were analyzed by computer producing arbitrary values for the different flow volumes at different machine settings. A significant difference in the derived values was found at volume low changes of 10 ml/min. The differences are most pronounced when small amounts of color are shown in the vessel. This region of high sensitivity can be altered by changing the machine settings of filter, scale, or level. The angle of insonation must be taken into account. In conclusion, computer analysis of color Doppler energy can monitor changes in blood flow volume with a high sensitivity.

  13. Computing converged free energy differences between levels of theory via nonequilibrium work methods: Challenges and opportunities.

    PubMed

    Kearns, Fiona L; Hudson, Phillip S; Woodcock, Henry L; Boresch, Stefan

    2017-03-08

    We demonstrate that Jarzynski's equation can be used to reliably compute free energy differences between low and high level representations of systems. The need for such a calculation arises when employing the so-called "indirect" approach to free energy simulations with mixed quantum mechanical/molecular mechanical (QM/MM) Hamiltonians; a popular technique for circumventing extensive simulations involving quantum chemical computations. We have applied this methodology to several small and medium sized organic molecules, both in the gas phase and explicit solvent. Test cases include several systems for which the standard approach; that is, free energy perturbation between low and high level description, fails to converge. Finally, we identify three major areas in which the difference between low and high level representations make the calculation of ΔAlow→high difficult: bond stretching and angle bending, different preferred conformations, and the response of the MM region to the charge distribution of the QM region. © 2016 Wiley Periodicals, Inc.

  14. Applied & Computational MathematicsChallenges for the Design and Control of Dynamic Energy Systems

    SciTech Connect

    Brown, D L; Burns, J A; Collis, S; Grosh, J; Jacobson, C A; Johansen, H; Mezic, I; Narayanan, S; Wetter, M

    2011-03-10

    The Energy Independence and Security Act of 2007 (EISA) was passed with the goal 'to move the United States toward greater energy independence and security.' Energy security and independence cannot be achieved unless the United States addresses the issue of energy consumption in the building sector and significantly reduces energy consumption in buildings. Commercial and residential buildings account for approximately 40% of the U.S. energy consumption and emit 50% of CO{sub 2} emissions in the U.S. which is more than twice the total energy consumption of the entire U.S. automobile and light truck fleet. A 50%-80% improvement in building energy efficiency in both new construction and in retrofitting existing buildings could significantly reduce U.S. energy consumption and mitigate climate change. Reaching these aggressive building efficiency goals will not happen without significant Federal investments in areas of computational and mathematical sciences. Applied and computational mathematics are required to enable the development of algorithms and tools to design, control and optimize energy efficient buildings. The challenge has been issued by the U.S. Secretary of Energy, Dr. Steven Chu (emphasis added): 'We need to do more transformational research at DOE including computer design tools for commercial and residential buildings that enable reductions in energy consumption of up to 80 percent with investments that will pay for themselves in less than 10 years.' On July 8-9, 2010 a team of technical experts from industry, government and academia were assembled in Arlington, Virginia to identify the challenges associated with developing and deploying newcomputational methodologies and tools thatwill address building energy efficiency. These experts concluded that investments in fundamental applied and computational mathematics will be required to build enabling technology that can be used to realize the target of 80% reductions in energy consumption. In addition the

  15. Exploring the controls of soil biogeochemistry in a restored coastal wetland using object-oriented computer simulations of uptake kinetics and thermodynamic optimization in batch reactors

    NASA Astrophysics Data System (ADS)

    Payn, R. A.; Helton, A. M.; Poole, G.; Izurieta, C.; Bernhardt, E. S.; Burgin, A. J.

    2012-12-01

    Many hypotheses have been proposed to predict patterns of biogeochemical redox reactions based on the availability of electron donors and acceptors and the thermodynamic theory of chemistry. Our objective was to develop a computer model that would allow us to test various alternatives of these hypotheses against data gathered from soil slurry batch reactors, experimental soil perfusion cores, and in situ soil profile observations from the restored Timberlake Wetland in coastal North Carolina, USA. Software requirements to meet this objective included the ability to rapidly develop and compare different hypothetical formulations of kinetic and thermodynamic theory, and the ability to easily change the list of potential biogeochemical reactions used in the optimization scheme. For future work, we also required an object pattern that could easily be coupled with an existing soil hydrologic model. These requirements were met using Network Exchange Objects (NEO), our recently developed object-oriented distributed modeling framework that facilitates simulations of multiple interacting currencies moving through network-based systems. An initial implementation of the object pattern was developed in NEO based on maximizing growth of the microbial community from available dissolved organic carbon. We then used this implementation to build a modeling system for comparing results across multiple simulated batch reactors with varied initial solute concentrations, varied biogeochemical parameters, or varied optimization schemes. Among heterotrophic aerobic and anaerobic reactions, we have found that this model reasonably predicts the use of terminal electron acceptors in simulated batch reactors, where reactions with higher energy yields occur before reactions with lower energy yields. However, among the aerobic reactions, we have also found this model predicts dominance of chemoautotrophs (e.g., nitrifiers) when their electron donor (e.g., ammonium) is abundant, despite the

  16. The Nuclear Energy Advanced Modeling and Simulation Enabling Computational Technologies FY09 Report

    SciTech Connect

    Diachin, L F; Garaizar, F X; Henson, V E; Pope, G

    2009-10-12

    In this document we report on the status of the Nuclear Energy Advanced Modeling and Simulation (NEAMS) Enabling Computational Technologies (ECT) effort. In particular, we provide the context for ECT In the broader NEAMS program and describe the three pillars of the ECT effort, namely, (1) tools and libraries, (2) software quality assurance, and (3) computational facility (computers, storage, etc) needs. We report on our FY09 deliverables to determine the needs of the integrated performance and safety codes (IPSCs) in these three areas and lay out the general plan for software quality assurance to meet the requirements of DOE and the DOE Advanced Fuel Cycle Initiative (AFCI). We conclude with a brief description of our interactions with the Idaho National Laboratory computer center to determine what is needed to expand their role as a NEAMS user facility.

  17. Evaluation of linear measurements of implant sites based on head orientation during acquisition: An ex vivo study using cone-beam computed tomography

    PubMed Central

    Sabban, Hanadi; Mahdian, Mina; Dhingra, Ajay; Lurie, Alan G.

    2015-01-01

    Purpose This study evaluated the effect of various head orientations during cone-beam computed tomography (CBCT) image acquisition on linear measurements of potential implant sites. Materials and Methods Six dry human skulls with a total of 28 implant sites were evaluated for seven different head orientations. The scans were acquired using a Hitachi CB-MercuRay CBCT machine. The scanned volumes were reconstructed. Horizontal and vertical measurements were made and were compared to measurements made after simulating the head position to corrected head angulations. Data was analyzed using a two-way ANOVA test. Results Statistical analysis revealed a significant interaction between the mean errors in vertical measurements with a marked difference observed at the extension head position (P<0.05). Statistical analysis failed to yield any significant interaction between the mean errors in horizontal measurements at various head positions. Conclusion Head orientation could significantly affect the vertical measurements in CBCT scans. The main head position influencing the measurements is extension. PMID:26125001

  18. Computer Simulation of Reflection High Energy Electron Diffraction and Low Energy Electron Diffraction

    NASA Astrophysics Data System (ADS)

    Flexner, Soren; Davidson, Bruce; Odonnell, James; Eckstein, J. N.

    2000-03-01

    Simulation software for Reflection High Energy Electron Diffraction (RHEED) and Low Energy Electron Diffraction (LEED) imaging has been developed using the C programming language. This software models experimental electron diffraction patterns obtained in-situ during deposition of oxide films by molecular beam epitaxy in our lab. Using the kinematical approximation the software considers the phase contributions from scatterers via a modifiable, finite, two or three-dimensional real lattice to construct the RHEED and LEED images. We have found quantitative agreement in the positions of diffraction maxima, and proceed to use the software to explore the qualitative aspects of La and Mn termination in LaMnO2, surface Jahn-Teller distortion in perovskites, terracing in various materials, and domain formation in a-axis DBCO resulting from in-plane rotation of the c-axis. In addition the software is used to examine proposed surface reconstructions capable of producing, e.g. the elevated half-order streaks seen along the [100] azimuth during growth of LaMnO2.

  19. Orientation dependence of strained-Ge surface energies near (001): role of dimer-vacancy lines and their interactions with steps.

    PubMed

    Moore, C J; Retford, C M; Beck, M J; Asta, M; Miksis, M J; Voorhees, P W

    2006-03-31

    Recent experiments and calculations have highlighted the important role of surface-energy (gamma) anisotropy in governing island formation in the Ge/Si(001) system. To further elucidate the factors determining this anisotropy, we perform atomistic and continuum calculations of the orientation dependence of gamma for strained-Ge surfaces near (001), accounting for the presence of dimer-vacancy lines (DVLs). The net effect of DVLs is found to be a substantial reduction in the magnitude of the slope of gamma vs orientation angle, relative to the highly negative value derived for non-DVL, dimer-reconstructed, strained-Ge(001) surfaces. The present results thus point to an important role of DVLs in stabilizing the (001) surface orientation of a strained-Ge wetting layer.

  20. Computer usage and national energy consumption: Results from a field-metering study

    SciTech Connect

    Desroches, Louis-Benoit; Fuchs, Heidi; Greenblatt, Jeffery; Pratt, Stacy; Willem, Henry; Claybaugh, Erin; Beraki, Bereket; Nagaraju, Mythri; Price, Sarah; Young, Scott

    2014-12-01

    The electricity consumption of miscellaneous electronic loads (MELs) in the home has grown in recent years, and is expected to continue rising. Consumer electronics, in particular, are characterized by swift technological innovation, with varying impacts on energy use. Desktop and laptop computers make up a significant share of MELs electricity consumption, but their national energy use is difficult to estimate, given uncertainties around shifting user behavior. This report analyzes usage data from 64 computers (45 desktop, 11 laptop, and 8 unknown) collected in 2012 as part of a larger field monitoring effort of 880 households in the San Francisco Bay Area, and compares our results to recent values from the literature. We find that desktop computers are used for an average of 7.3 hours per day (median = 4.2 h/d), while laptops are used for a mean 4.8 hours per day (median = 2.1 h/d). The results for laptops are likely underestimated since they can be charged in other, unmetered outlets. Average unit annual energy consumption (AEC) for desktops is estimated to be 194 kWh/yr (median = 125 kWh/yr), and for laptops 75 kWh/yr (median = 31 kWh/yr). We estimate national annual energy consumption for desktop computers to be 20 TWh. National annual energy use for laptops is estimated to be 11 TWh, markedly higher than previous estimates, likely reflective of laptops drawing more power in On mode in addition to greater market penetration. This result for laptops, however, carries relatively higher uncertainty compared to desktops. Different study methodologies and definitions, changing usage patterns, and uncertainty about how consumers use computers must be considered when interpreting our results with respect to existing analyses. Finally, as energy consumption in On mode is predominant, we outline several energy savings opportunities: improved power management (defaulting to low-power modes after periods of inactivity as well as power scaling), matching the rated power

  1. Computations of Lifshitz-van der Waals interaction energies between irregular particles and surfaces at all separations for resuspension modelling

    NASA Astrophysics Data System (ADS)

    Priye, Aashish; Marlow, William H.

    2013-10-01

    The phenomenon of particle resuspension plays a vital role in numerous fields. Among many aspects of particle resuspension dynamics, a dominant concern is the accurate description and formulation of the van der Waals (vdW) interactions between the particle and substrate. Current models treat adhesion by incorporating a material-dependent Hamaker's constant which relies on the heuristic Hamaker's two-body interactions. However, this assumption of pairwise summation of interaction energies can lead to significant errors in condensed matter as it does not take into account the many-body interaction and retardation effects. To address these issues, an approach based on Lifshitz continuum theory of vdW interactions has been developed to calculate the principal many-body interactions between arbitrary geometries at all separation distances to a high degree of accuracy through Lifshitz's theory. We have applied this numerical implementation to calculate the many-body vdW interactions between spherical particles and surfaces with sinusoidally varying roughness profile and also to non-spherical particles (cubes, cylinders, tetrahedron etc) orientated differently with respect to the surface. Our calculations revealed that increasing the surface roughness amplitude decreases the adhesion force and non-spherical particles adhere to the surfaces more strongly when their flatter sides are oriented towards the surface. Such practical shapes and structures of particle-surface systems have not been previously considered in resuspension models and this rigorous treatment of vdW interactions provides more realistic adhesion forces between the particle and the surface which can then be coupled with computational fluid dynamics models to improve the predictive capabilities of particle resuspension dynamics.

  2. Vertically oriented arrays of ReS2 nanosheets for electrochemical energy storage and electrocatalysis

    SciTech Connect

    Gao, Jian; Li, Lu; Tan, Jiawei; Sun, Hao; Li, Baichang; Idrobo, Juan Carlos; Singh, Chandra Veer; Lu, Toh -Ming; Koratkar, Nikhil

    2016-05-17

    Here, transition-metal dichalcogenide (TMD) nanolayers show potential as high-performance catalysts in energy conversion and storage devices. Synthetic TMDs produced by chemical-vapor deposition (CVD) methods tend to grow parallel to the growth substrate. Here, we show that with the right precursors and appropriate tuning of the CVD growth conditions, ReS2 nanosheets can be made to orient perpendicular to the growth substrate. This accomplishes two important objectives; first, it drastically increases the wetted or exposed surface area of the ReS2 sheets, and second, it exposes the sharp edges and corners of the ReS2 sheets. We show that these structural features of the vertically grown ReS2 sheets can be exploited to significantly improve their performance as polysulfide immobilizers and electrochemical catalysts in lithium–sulfur (Li–S) batteries and in hydrogen evolution reactions (HER). After 300 cycles, the specific capacity of the Li–S battery with vertical ReS2 catalyst is retained above 750 mA h g–1, with only ~0.063% capacity decay per cycle, much better than the baseline battery (without ReS2), which shows ~0.184% capacity decay per cycle under the same test conditions. As a HER catalyst, the vertical ReS2 provides very small onset overpotential (<100 mV) and an exceptional exchange-current density (~67.6 μA/cm2), which is vastly superior to the baseline electrode without ReS2.

  3. Vertically oriented arrays of ReS2 nanosheets for electrochemical energy storage and electrocatalysis

    SciTech Connect

    Gao, Jian; Li, Lu; Tan, Jiawei; Sun, Hao; Li, Baichang; Idrobo, Juan Carlos; Singh, Chandra Veer; Lu, Toh -Ming; Koratkar, Nikhil

    2016-05-17

    Here, transition-metal dichalcogenide (TMD) nanolayers show potential as high-performance catalysts in energy conversion and storage devices. Synthetic TMDs produced by chemical-vapor deposition (CVD) methods tend to grow parallel to the growth substrate. Here, we show that with the right precursors and appropriate tuning of the CVD growth conditions, ReS2 nanosheets can be made to orient perpendicular to the growth substrate. This accomplishes two important objectives; first, it drastically increases the wetted or exposed surface area of the ReS2 sheets, and second, it exposes the sharp edges and corners of the ReS2 sheets. We show that these structural features of the vertically grown ReS2 sheets can be exploited to significantly improve their performance as polysulfide immobilizers and electrochemical catalysts in lithium–sulfur (Li–S) batteries and in hydrogen evolution reactions (HER). After 300 cycles, the specific capacity of the Li–S battery with vertical ReS2 catalyst is retained above 750 mA h g–1, with only ~0.063% capacity decay per cycle, much better than the baseline battery (without ReS2), which shows ~0.184% capacity decay per cycle under the same test conditions. As a HER catalyst, the vertical ReS2 provides very small onset overpotential (<100 mV) and an exceptional exchange-current density (~67.6 μA/cm2), which is vastly superior to the baseline electrode without ReS2.

  4. Feasibility Computer Applications to Mission-Oriented Training in the Aircraft Armament Systems Specialist Career-Field.

    DTIC Science & Technology

    1980-01-01

    as was the training itself, to determine the feasibility of applying state-of-the-art computer technology to the problems of management and...and unit OJT capability and capacity should lead to better management of the total technical training system. Advancements in computer technology ... technology relevant to the management and/or training of OJT students. 3. Conduct a detailed training systems analysis for the weapon system most

  5. yDNA versus yyDNA pyrimidines: computational analysis of the effects of unidirectional ring expansion on the preferred sugar-base orientation, hydrogen-bonding interactions and stacking abilities.

    PubMed

    Sharma, Purshotam; Lait, Linda A; Wetmore, Stacey D

    2013-02-21

    The properties of natural, y- and yy-pyrimidines are compared using computational (B3LYP, MP2) methods. Ring expansion upon incorporation of benzene or naphthalene into the natural pyrimidines affects the preferred orientation of the base about the glycosidic bond in the corresponding nucleoside to a similar extent. Specifically, although the natural pyrimidines preferentially adopt the anti orientation with respect to the 2'-deoxyribose moiety, the expanded analogues will likely display (anti/syn) conformational heterogeneity, which may lead to alternate hydrogen-bonding modes in double-stranded duplexes. Nevertheless, the A:T Watson-Crick hydrogen-bond strengths do not significantly change upon base expansion, while the G:C interaction energy is slightly strengthened upon incorporation of either expanded pyrimidine. The largest effect of base expansion occurs in the stacking energies. Specifically, the maximum (most negative) stacking energies in isolated dimers formed by aligning the nucleobase centers of mass can be increased up to 45% by inclusion of a single y-pyrimidine and up to 55% by consideration of a yy-pyrimidine. Similar increases in the stacking interactions are found when a simplified duplex model composed of two stacked (hydrogen-bonded) base pairs is considered, where both the intrastrand and interstrand stacking interactions can be increased and the effects are more pronounced for the yy-pyrimidines. Moreover, the total stability (sum of all hydrogen-bonding and stacking interactions) is greater for duplexes containing expanded yy-pyrimidines compared to y-pyrimidines, which is mainly due to enhanced stacking interactions. Thus, our calculations suggest that multiple unidirectional increases in the size of the nucleobase spacer can continuously enhance the stability of expanded duplexes.

  6. An anatomic and morphometric analysis of splenic variability using 3D reconstruction and spatial orientation from computed tomography.

    PubMed

    Studer, A-S; Kahn, C J F; Bege, T; Thollon, L; Loundou, A; Chaumoître, K; Coze, S; Berdah, S; Brunet, C

    2015-09-01

    In terms of frequency, the spleen is the first organ affected in abdominal trauma, resulting even today in a high rate of mortality (10%). Nevertheless, very few studies have investigated splenic quantitative morphometry as to shape and spatial orientation. Therefore, we analysed healthy spleen variability in order to integrate it in its environment and to correlate its morphometric parameters to anthropometric characteristics. Ninety abdominopelvic CT-scans performed on patients over 16 years with no splenic pathology were retrospectively selected among a Mediterranean population. Three age groups ([16-30], [30-60] and [over 60 years]), equally distributed among genders, were created. Parameters, such as volume, characteristic checkpoints, orientation, and morphology, were measured on the spleen, the 11th thoracic vertebra and the 10th ribs in three-dimensional reconstructions. Anthropometric parameters were characterised by waist circumference, costo-xiphoid angle, abdominal height and chest depth. Observed variations in splenic morphology were divided into three groups: cupped (66.7%), coiled (17.8%), and flat (15.5%). Splenic morphometry tends to be abdominal-shaped (54.5%) or dorsal-shaped (45.5%). The mean of the angle between the main axis of the spleen and the CT-scan horizontal axis was 40±14°. Correlations were highlighted between volume and gender (p<0.05), splenic morphology and liver morphometry (p<0.05) as well as between orientation of hilar surface and splenic morphometry (p<0.01). Moreover, the spleen is more horizontal in women (p<0.05), in the elderly (p<0.05) and in the obese (p<0.01). This study defines three groups based on shape and highlights correlations between parameters describing healthy splenic variability and its anthropometric characteristics, which are of great importance for numerical modelling in splenic studies. Copyright © 2015 Elsevier GmbH. All rights reserved.

  7. Energy scaling advantages of resistive memory crossbar based computation and its application to sparse coding

    SciTech Connect

    Agarwal, Sapan; Quach, Tu -Thach; Parekh, Ojas; DeBenedictis, Erik P.; James, Conrad D.; Marinella, Matthew J.; Aimone, James B.

    2016-01-06

    In this study, the exponential increase in data over the last decade presents a significant challenge to analytics efforts that seek to process and interpret such data for various applications. Neural-inspired computing approaches are being developed in order to leverage the computational properties of the analog, low-power data processing observed in biological systems. Analog resistive memory crossbars can perform a parallel read or a vector-matrix multiplication as well as a parallel write or a rank-1 update with high computational efficiency. For an N × N crossbar, these two kernels can be O(N) more energy efficient than a conventional digital memory-based architecture. If the read operation is noise limited, the energy to read a column can be independent of the crossbar size (O(1)). These two kernels form the basis of many neuromorphic algorithms such as image, text, and speech recognition. For instance, these kernels can be applied to a neural sparse coding algorithm to give an O(N) reduction in energy for the entire algorithm when run with finite precision. Sparse coding is a rich problem with a host of applications including computer vision, object tracking, and more generally unsupervised learning.

  8. Energy scaling advantages of resistive memory crossbar based computation and its application to sparse coding

    DOE PAGES

    Agarwal, Sapan; Quach, Tu -Thach; Parekh, Ojas; ...

    2016-01-06

    In this study, the exponential increase in data over the last decade presents a significant challenge to analytics efforts that seek to process and interpret such data for various applications. Neural-inspired computing approaches are being developed in order to leverage the computational properties of the analog, low-power data processing observed in biological systems. Analog resistive memory crossbars can perform a parallel read or a vector-matrix multiplication as well as a parallel write or a rank-1 update with high computational efficiency. For an N × N crossbar, these two kernels can be O(N) more energy efficient than a conventional digital memory-basedmore » architecture. If the read operation is noise limited, the energy to read a column can be independent of the crossbar size (O(1)). These two kernels form the basis of many neuromorphic algorithms such as image, text, and speech recognition. For instance, these kernels can be applied to a neural sparse coding algorithm to give an O(N) reduction in energy for the entire algorithm when run with finite precision. Sparse coding is a rich problem with a host of applications including computer vision, object tracking, and more generally unsupervised learning.« less

  9. Energy Scaling Advantages of Resistive Memory Crossbar Based Computation and Its Application to Sparse Coding

    PubMed Central

    Agarwal, Sapan; Quach, Tu-Thach; Parekh, Ojas; Hsia, Alexander H.; DeBenedictis, Erik P.; James, Conrad D.; Marinella, Matthew J.; Aimone, James B.

    2016-01-01

    The exponential increase in data over the last decade presents a significant challenge to analytics efforts that seek to process and interpret such data for various applications. Neural-inspired computing approaches are being developed in order to leverage the computational properties of the analog, low-power data processing observed in biological systems. Analog resistive memory crossbars can perform a parallel read or a vector-matrix multiplication as well as a parallel write or a rank-1 update with high computational efficiency. For an N × N crossbar, these two kernels can be O(N) more energy efficient than a conventional digital memory-based architecture. If the read operation is noise limited, the energy to read a column can be independent of the crossbar size (O(1)). These two kernels form the basis of many neuromorphic algorithms such as image, text, and speech recognition. For instance, these kernels can be applied to a neural sparse coding algorithm to give an O(N) reduction in energy for the entire algorithm when run with finite precision. Sparse coding is a rich problem with a host of applications including computer vision, object tracking, and more generally unsupervised learning. PMID:26778946

  10. Formal Estimation of Errors in Computed Absolute Interaction Energies of Protein-ligand Complexes

    PubMed Central

    Faver, John C.; Benson, Mark L.; He, Xiao; Roberts, Benjamin P.; Wang, Bing; Marshall, Michael S.; Kennedy, Matthew R.; Sherrill, C. David; Merz, Kenneth M.

    2011-01-01

    A largely unsolved problem in computational biochemistry is the accurate prediction of binding affinities of small ligands to protein receptors. We present a detailed analysis of the systematic and random errors present in computational methods through the use of error probability density functions, specifically for computed interaction energies between chemical fragments comprising a protein-ligand complex. An HIV-II protease crystal structure with a bound ligand (indinavir) was chosen as a model protein-ligand complex. The complex was decomposed into twenty-one (21) interacting fragment pairs, which were studied using a number of computational methods. The chemically accurate complete basis set coupled cluster theory (CCSD(T)/CBS) interaction energies were used as reference values to generate our error estimates. In our analysis we observed significant systematic and random errors in most methods, which was surprising especially for parameterized classical and semiempirical quantum mechanical calculations. After propagating these fragment-based error estimates over the entire protein-ligand complex, our total error estimates for many methods are large compared to the experimentally determined free energy of binding. Thus, we conclude that statistical error analysis is a necessary addition to any scoring function attempting to produce reliable binding affinity predictions. PMID:21666841

  11. Computed crystal energy landscapes for understanding and predicting organic crystal structures and polymorphism.

    PubMed

    Price, Sarah Sally L

    2009-01-20

    The phenomenon of polymorphism, the ability of a molecule to adopt more than one crystal structure, is a well-established property of crystalline solids. The possible variations in physical properties between polymorphs make the reliable reproduction of a crystalline form essential for all research using organic materials, as well as quality control in manufacture. Thus, the last two decades have seen both an increase in interest in polymorphism and the availability of the computer power needed to make the computational prediction of organic crystal structures a practical possibility. In the past decade, researchers have made considerable improvements in the theoretical basis for calculating the sets of structures that are within the energy range of possible polymorphism, called crystal energy landscapes. It is common to find that a molecule has a wide variety of ways of packing with lattice energy within a few kilojoules per mole of the most stable structure. However, as we develop methods to search for and characterize "all" solid forms, it is also now usual for polymorphs and solvates to be found. Thus, the computed crystal energy landscape reflects and to an increasing extent "predicts" the emerging complexity of the solid state observed for many organic molecules. This Account will discuss the ways in which the calculation of the crystal energy landscape of a molecule can be used as a complementary technique to solid form screening for polymorphs. Current methods can predict the known crystal structure, even under "blind test" conditions, but such successes are generally restricted to those structures that are the most stable over a wide range of thermodynamic conditions. The other low-energy structures can be alternative polymorphs, which have sometimes been found in later experimental studies. Examining the computed structures reveals the various compromises between close packing, hydrogen bonding, and pi-pi stacking that can result in energetically feasible

  12. Object-oriented programming as a method for developing software in rail-traffic-control computer systems

    NASA Astrophysics Data System (ADS)

    Sumiła, Marek; Lewiński, Andrzej

    2010-01-01

    The paper focuses on a new method for specifying safe software for rail traffic control systems. The presented method is particularly convenient to define typical devices and subsystems used in traffic control, defined as software blocks in which control algorithms are directly applicable. The method uses the object-oriented methodology and the UML language. The program in UML language allows for modelling, verification, functional testing, and simulation in an environment that is typical for rail traffic control. The method takes the software implementation requirements into account, having in mind the safety and control in real time in accordance with the UIC and CENELEC standards and recommendations.

  13. Reaction of NO and CO on a Pt(100) surface as a function of the NO translational energy and of molecular orientation

    NASA Astrophysics Data System (ADS)

    Brandt, M.; Zagatta, G.; Böwering, N.; Heinzmann, U.

    1997-08-01

    The reaction of NO with a CO adsorbate has been studied in a supersonic molecular beam experiment where gas-phase oriented NO molecules strike a CO-precovered Pt(100) surface. By seeding NO in Ar and H 2, the translational energy of the NO molecules in the supersonic beam was varied continuously between 70 and 400 meV. Two quadrupole mass analyzers mounted behind the platinum target recorded the yield of scattered and desorbed NO as well as the reaction product CO 2 as a function of time. The CO 2 signal strongly depends on the translational energy of the incident NO molecules and on the initial NO orientation, i.e. preferential N-end or O-end collisions at normal incidence to the surface. A comparison of the observed steric effects for CO 2 and NO leads to the conclusion that the CO 2 reaction asymmetry induces a NO trapping asymmetry. Angle-resolved time-of-flight measurements of the CO 2 reaction product have been performed to investigate the dynamics of the reaction, especially the reaction mechanism. A cosine-like angular distribution of the CO 2 desorption has been found, indicating that a direct or precursor-mediated reaction mechanism is improbable. A Monte Carlo simulation of the NO + CO reaction models the course of the reaction quite well, and shows that NO dissociation dominates the course of the reaction. The observed shift of the CO 2 peak for different translational energies of the NO molecules can be reproduced by an energy-dependent NO dissociation. A large steric effect in the CO 2 production is found at high translational energies in the experimental data. This cannot be explained solely by an orientation-dependent trapping or sticking of the NO molecules. Consequently, another step in the reaction path, presumably dissociative NO adsorption, is orientation-dependent.

  14. Reducing Vehicle Weight and Improving U.S. Energy Efficiency Using Integrated Computational Materials Engineering

    NASA Astrophysics Data System (ADS)

    Joost, William J.

    2012-09-01

    Transportation accounts for approximately 28% of U.S. energy consumption with the majority of transportation energy derived from petroleum sources. Many technologies such as vehicle electrification, advanced combustion, and advanced fuels can reduce transportation energy consumption by improving the efficiency of cars and trucks. Lightweight materials are another important technology that can improve passenger vehicle fuel efficiency by 6-8% for each 10% reduction in weight while also making electric and alternative vehicles more competitive. Despite the opportunities for improved efficiency, widespread deployment of lightweight materials for automotive structures is hampered by technology gaps most often associated with performance, manufacturability, and cost. In this report, the impact of reduced vehicle weight on energy efficiency is discussed with a particular emphasis on quantitative relationships determined by several researchers. The most promising lightweight materials systems are described along with a brief review of the most significant technical barriers to their implementation. For each material system, the development of accurate material models is critical to support simulation-intensive processing and structural design for vehicles; improved models also contribute to an integrated computational materials engineering (ICME) approach for addressing technical barriers and accelerating deployment. The value of computational techniques is described by considering recent ICME and computational materials science success stories with an emphasis on applying problem-specific methods.

  15. Utility of single-energy and dual-energy computed tomography in clot characterization: An in-vitro study.

    PubMed

    Brinjikji, Waleed; Michalak, Gregory; Kadirvel, Ramanathan; Dai, Daying; Gilvarry, Michael; Duffy, Sharon; Kallmes, David F; McCollough, Cynthia; Leng, Shuai

    2017-06-01

    Background and purpose Because computed tomography (CT) is the most commonly used imaging modality for the evaluation of acute ischemic stroke patients, developing CT-based techniques for improving clot characterization could prove useful. The purpose of this in-vitro study was to determine which single-energy or dual-energy CT techniques provided optimum discrimination between red blood cell (RBC) and fibrin-rich clots. Materials and methods Seven clot types with varying fibrin and RBC densities were made (90% RBC, 99% RBC, 63% RBC, 36% RBC, 18% RBC and 0% RBC with high and low fibrin density) and their composition was verified histologically. Ten of each clot type were created and scanned with a second generation dual source scanner using three single (80 kV, 100 kV, 120 kV) and two dual-energy protocols (80/Sn 140 kV and 100/Sn 140 kV). A region of interest (ROI) was placed over each clot and mean attenuation was measured. Receiver operating characteristic curves were calculated at each energy level to determine the accuracy at differentiating RBC-rich clots from fibrin-rich clots. Results Clot attenuation increased with RBC content at all energy levels. Single-energy at 80 kV and 120 kV and dual-energy 80/Sn 140 kV protocols allowed for distinguishing between all clot types, with the exception of 36% RBC and 18% RBC. On receiver operating characteristic curve analysis, the 80/Sn 140 kV dual-energy protocol had the highest area under the curve for distinguishing between fibrin-rich and RBC-rich clots (area under the curve 0.99). Conclusions Dual-energy CT with 80/Sn 140 kV had the highest accuracy for differentiating RBC-rich and fibrin-rich in-vitro thrombi. Further studies are needed to study the utility of non-contrast dual-energy CT in thrombus characterization in acute ischemic stroke.

  16. A 4-cylinder Stirling engine computer program with dynamic energy equations

    NASA Astrophysics Data System (ADS)

    Daniele, C. J.; Lorenzo, C. F.

    1983-05-01

    A computer program for simulating the steady state and transient performance of a four cylinder Stirling engine is presented. The thermodynamic model includes both continuity and energy equations and linear momentum terms (flow resistance). Each working space between the pistons is broken into seven control volumes. Drive dynamics and vehicle load effects are included. The model contains 70 state variables. Also included in the model are piston rod seal leakage effects. The computer program includes a model of a hydrogen supply system, from which hydrogen may be added to the system to accelerate the engine. Flow charts are provided.

  17. A 4-cylinder Stirling engine computer program with dynamic energy equations

    NASA Technical Reports Server (NTRS)

    Daniele, C. J.; Lorenzo, C. F.

    1983-01-01

    A computer program for simulating the steady state and transient performance of a four cylinder Stirling engine is presented. The thermodynamic model includes both continuity and energy equations and linear momentum terms (flow resistance). Each working space between the pistons is broken into seven control volumes. Drive dynamics and vehicle load effects are included. The model contains 70 state variables. Also included in the model are piston rod seal leakage effects. The computer program includes a model of a hydrogen supply system, from which hydrogen may be added to the system to accelerate the engine. Flow charts are provided.

  18. Dual-energy computed tomography (DECT) in emergency radiology: basic principles, techniques, and limitations.

    PubMed

    Aran, Shima; Shaqdan, Khalid W; Abujudeh, Hani H

    2014-08-01

    Recent advances in computed tomography (CT) technology allow for acquisition of two CT datasets with different X-ray spectra. There are different dual-energy computed tomography (DECT) technical approaches such as: the dual-source CT, the fast kilovoltage-switching method, and the sandwich detectors technique. There are various postprocessing algorithms that are available to provide clinically relevant spectral information. There are several clinical applications of DECT that are easily accessible in the emergency setting. In this review article, we aim to provide the emergency radiologist with a discussion on how this new technology works and how some of its applications can be useful in the emergency room setting.

  19. Application of an object-oriented programming paradigm in three-dimensional computer modeling of mechanically active gastrointestinal tissues.

    PubMed

    Rashev, P Z; Mintchev, M P; Bowes, K L

    2000-09-01

    The aim of this study was to develop a novel three-dimensional (3-D) object-oriented modeling approach incorporating knowledge of the anatomy, electrophysiology, and mechanics of externally stimulated excitable gastrointestinal (GI) tissues and emphasizing the "stimulus-response" principle of extracting the modeling parameters. The modeling method used clusters of class hierarchies representing GI tissues from three perspectives: 1) anatomical; 2) electrophysiological; and 3) mechanical. We elaborated on the first four phases of the object-oriented system development life-cycle: 1) analysis; 2) design; 3) implementation; and 4) testing. Generalized cylinders were used for the implementation of 3-D tissue objects modeling the cecum, the descending colon, and the colonic circular smooth muscle tissue. The model was tested using external neural electrical tissue excitation of the descending colon with virtual implanted electrodes and the stimulating current density distributions over the modeled surfaces were calculated. Finally, the tissue deformations invoked by electrical stimulation were estimated and represented by a mesh-surface visualization technique.

  20. TU-A-12A-08: Computing Longitudinal Material Changes in Bone Metastases Using Dual Energy Computed Tomography

    SciTech Connect

    Schmidtlein, CR; Hwang, S; Veeraraghavan, H; Fehr, D; Humm, J; Deasy, J

    2014-06-15

    Purpose: This study demonstrates a methodology for tracking changes in metastatic bone disease using trajectories in material basis space in serial dual energy computed tomography (DECT) studies. Methods: This study includes patients with bone metastases from breast cancer that had clinical surveillance CT scans using a General Electric CT750HD in dual energy mode. A radiologist defined regions-of-interested (ROI) for bone metastasis, normal bone, and marrow across the serial DECT scans. Our approach employs a Radon transform to forward-projection the basis images, namely, water and iodine, into sinogram space. This data is then repartitioned into fat/bone and effective density/Z image pairs using assumed energy spectrums for the x-ray energies. This approach both helps remove negative material densities and avoids adding spectrum-hardening artifacts. These new basis data sets were then reconstructed via filtered back-projection to create new material basis pair images. The trajectories of these pairs were then plotted in the new basis space providing a means to both visualize and quantitatively measure changes in the material properties of the tumors. Results: ROI containing radiologist defined metastatic bone disease showed well-defined trajectories in both fat/bone and effective density/Z space. ROI that contained radiologist defined normal bone and marrow did not exhibit any discernible trajectories and were stable from scan to scan. Conclusions: The preliminary results show that changes in material composition and effective density/Z image pairs were seen primarily in metastasis and not in normal tissue. This study indicates that by using routine clinical DECT it may be possible to monitor therapy response of bone metastases because healing or worsening bone metastases change material composition of bone. Additional studies are needed to further validate these results and to test for their correlation with outcome.