Science.gov

Sample records for computer oriented energy

  1. Computer Based Library Orientation.

    ERIC Educational Resources Information Center

    Machalow, Robert

    This document presents computer-based lessons used to teach basic library skills to college students at York College of the City University of New York. The information for library orientation has been entered on a disk which must be used in conjunction with a word processing program, the Applewriter IIe, and an Apple IIe microcomputer. The…

  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. Object-oriented numerical computing C++

    NASA Technical Reports Server (NTRS)

    Vanrosendale, John

    1994-01-01

    An object oriented language is one allowing users to create a set of related types and then intermix and manipulate values of these related types. This paper discusses object oriented numerical computing using C++.

  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. Orientations to Curriculum in Computer Art Education.

    ERIC Educational Resources Information Center

    Johnson, Mia

    1997-01-01

    Discusses five curriculum orientations for computer art curricula: (1) cognitive process approach; (2) curriculum as technology; (3) curriculum as self-actualization; (4) curriculum as social reconstruction or relevance; and (5) the academic rationalism approach. Briefly critiques and defines other curricular approaches and concludes with a series…

  6. 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.

  7. A Computer Oriented Problem Solving Unit, Consume. 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 explores U.S. energy consumption; is applicable to Mathematics, Social Studies, and Ecology or Science Studies with Mathematics background; and is intended for use in grades 9 through 14.…

  8. 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.

  9. 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.

  10. 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…

  11. 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)

  12. 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.

  13. 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

  14. A Computer Simulation of the U.S. Energy Crisis, Energy. 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. The computer program, ENERGY, at the base of this unit, simulates the pattern of energy consumption in the United States. The total energy demand is determined by energy use in the various sectors…

  15. 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,…

  16. 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…

  17. Oriented nanostructures for energy conversion and storage.

    PubMed

    Liu, Jun; Cao, Guozhong; Yang, Zhenguo; Wang, Donghai; Dubois, Dan; Zhou, Xiaodong; Graff, Gordon L; Pederson, Larry R; Zhang, Ji-Guang

    2008-01-01

    Recently, the role of nanostructured materials in addressing the challenges in energy and natural resources has attracted wide attention. In particular, oriented nanostructures demonstrate promising properties for energy harvesting, conversion, and storage. In this Review, we highlight the synthesis and application of oriented nanostructures in a few key areas of energy technologies, namely photovoltaics, batteries, supercapacitors, and thermoelectrics. Although the applications differ from field to field, a common fundamental challenge is to improve the generation and transport of electrons and ions. We highlight the role of high surface area to maximize the surface activity and discuss the importance of optimum dimension and architecture, controlled pore channels, and alignment of the nanocrystalline phase to optimize the transport of electrons and ions. Finally, we discuss the challenges in attaining integrated architectures to achieve the desired performance. Brief background information is provided for the relevant technologies, but the emphasis is focused mainly on the nanoscale effects of mostly inorganic-based materials and devices.

  18. Oriented Nanostructures for Energy Conversion and Storage

    SciTech Connect

    Liu, Jun; Cao, Guozhong H.; Yang, Zhenguo; Wang, Donghai; DuBois, Daniel L.; Zhou, Xiao Dong; Graff, Gordon L.; Pederson, Larry R.; Zhang, Jiguang

    2008-08-28

    Recently the role of nanostructured materials in addressing the challenges in energy and natural resources has attracted wide attention. In particular, oriented nanostructures have demonstrated promising properties for energy harvesting, conversion and storage. The purpose of the paper is to review the synthesis and application of oriented nanostructures in a few key areas of energy technologies, namely photovoltaics, batteries, supercapacitors and thermoelectrics. Although the applications differ from field to field, one of the fundamental challenges is to improve the generation and transport of electrons and ions. We will first briefly review the several major approaches to attain oriented nanostructured films that are applicable for energy applications. We will then discuss how such controlled nanostructures can be used in photovoltaics, batteries, capacitors, thermoelectrics, and other unconventional ways of energy conversion. We will highlight the role of high surface area to maximize the surface activity, and the importance of optimum dimension and architecture, controlled pore channels and alignment of the nanocrystalline phase to optimize the electrons and ion transport. Finally, the paper will discuss the challenges in attaining integrated architectures to achieve the desired performance. Brief background information will be provided for the relevant technologies, but the emphasis is focused mainly on the nanoeffects of mostly inorganic based materials and devices.

  19. 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.

  20. An object-oriented library for computational protein design.

    PubMed

    Chowdry, Arnab B; Reynolds, Kimberly A; Hanes, Melinda S; Voorhies, Mark; Pokala, Navin; Handel, Tracy M

    2007-11-15

    Recent advances in computational protein design have established it as a viable technique for the rational generation of stable protein sequences, novel protein folds, and even enzymatic activity. We present a new and object-oriented library of code, written specifically for protein design applications in C(++), called EGAD Library. The modular fashion in which this library is written allows developers to tailor various energy functions and minimizers for a specific purpose. It also allows for the generation of novel protein design applications with a minimal amount of code investment. It is our hope that this will permit labs that have not considered protein design to apply it to their own systems, thereby increasing its potential as a tool in biology. We also present various uses of EGAD Library: in the development of Interaction Viewer, a PyMOL plug-in for viewing interactions between protein residues; in the repacking of protein cores; and in the prediction of protein-protein complex stabilities.

  1. 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.

  2. 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.

  3. Separated topologies—A method for relative binding free energy calculations using orientational restraints

    NASA Astrophysics Data System (ADS)

    Rocklin, Gabriel J.; Mobley, David L.; Dill, Ken A.

    2013-02-01

    Orientational restraints can improve the efficiency of alchemical free energy calculations, but they are not typically applied in relative binding calculations, which compute the affinity difference been two ligands. Here, we describe a new "separated topologies" method, which computes relative binding free energies using orientational restraints and which has several advantages over existing methods. While standard approaches maintain the initial and final ligand in a shared orientation, the separated topologies approach allows the initial and final ligands to have distinct orientations. This avoids a slowly converging reorientation step in the calculation. The separated topologies approach can also be applied to determine the relative free energies of multiple orientations of the same ligand. We illustrate the approach by calculating the relative binding free energies of two compounds to an engineered site in Cytochrome C Peroxidase.

  4. Reviews of computing technology: Object-oriented technology

    SciTech Connect

    Skeen, D.C.

    1993-03-01

    A useful metaphor in introducing object-oriented concepts is the idea of a computer hardware manufacturer assembling products from an existing stock of electronic parts. In this analogy, think of the parts as pieces of computer software and of the finished products as computer applications. Like its counterpart, the object is capable of performing its specific function in a wide variety of different applications. The advantages to assembling hardware using a set of prebuilt parts are obvious. The design process is greatly simplified in this scenario, since the designer needs only to carry the design down to the chip level, rather than to the transistor level. As a result, the designer is free to develop a more reliable and feature rich product. Also, since the component parts are reused in several different products, the parts can be made more robust and subjected to more rigorous testing than would be economically feasible for a part used in only one piece of equipment. Additionally, maintenance on the resulting systems is simplified because of the part-level consistency from one type of equipment to another. The remainder of this document introduces the techniques used to develop objects, the benefits of the technology, outstanding issues that remain with the technology, industry direction for the technology, and the impact that object-oriented technology is likely to have on the organization. While going through this material, the reader will find it useful to remember the parts analogy and to keep in mind that the overall purpose of object-oriented technology is to create software parts and to construct applications using those parts.

  5. APPLICATION OF OBJECT ORIENTED PROGRAMMING TECHNIQUES IN FRONT END COMPUTERS.

    SciTech Connect

    SKELLY,J.F.

    1997-11-03

    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.

  6. 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.

  7. 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.

  8. 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.

  9. Shaking hands with a computer: an examination of two methods of organizational newcomer orientation.

    PubMed

    Wesson, Michael J; Gogus, Celile Itir

    2005-09-01

    The current study investigated the effects of using a computer-based orientation program on organizational socialization and attitudinal outcomes. In a quasi-experimental field study, 261 newcomers either participated in a group, social-based orientation session or an individual, computer-based orientation session. Consistent with hypotheses, results indicated that participation in the computer-based orientation session led to lower levels of socialization in the more socially rich content areas, whereas the more information-based content areas were not affected. Levels of socialization mediated the effects of computer-based orientation on the more distal attitudinal outcomes of affective organizational commitment and job satisfaction. Computer-based orientation participation also negatively affected supervisor ratings of socialization. The results demonstrate the importance of newcomer orientations and socialization outcomes during organizational entry and that training method can be an important moderator of orientation practices.

  10. 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)

  11. 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.

  12. 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.

  13. Dual-energy computed tomography.

    PubMed

    Furlow, Bryant

    2015-01-01

    Dual-energy computed tomography (DECT) yields precise anatomic and functional images by exploiting differences in the interactions of high- and low-energy photon spectra with different tissues' and materials' atomic components to more precisely differentiate the chemistry of tissues and disease processes than is possible with traditional single-energy CT scan acquisitions. This article introduces the history of DECT, its physical basis, scanner designs, radiation dose considerations, and postprocessing techniques. DECT's clinical applications also are described, and this relatively new imaging modality's clinical limitations and future prospects are discussed.

  14. Human vision combines oriented filters to compute edges.

    PubMed

    Georgeson, M A

    1992-09-22

    The experiments examined the perceived spatial structure of plaid patterns, composed of two or three sinusoidal gratings of the same spatial frequency, superimposed at different orientations. Perceived structure corresponded well with the pattern of zero crossings in the output of a circular spatial filter applied to the image. This lends some support to Marr & Hildreth's (Proc. R. Soc. Lond. B 207, 187 (1980)) theory of edge detection as a model for human vision, but with a very different implementation. The perceived structure of two-component plaids was distorted by prior exposure to a masking or adapting grating, in a way that was perceptually equivalent to reducing the contrast of one of the plaid components. This was confirmed by finding that the plaid distortion could be nulled by increasing the contrast of the masked or adapted component. A corresponding reduction of perceived contrast for single gratings was observed after adaptation and in some masking conditions. I propose the outlines of a model for edge finding in human vision. The plaid components are processed through cortical, orientation-selective filters that are subject to attenuation by forward masking and adaptation. The outputs of these oriented filters are then linearly summed to emulate circular filtering, and zero crossings (zcs) in the combined output are used to determine edge locations. Masking or adapting to a grating attenuates some oriented filters more than others, and although this changes only the effective contrast of the components, it results in a geometric distortion at the zc level after different filters have been combined. The orientation of zcs may not correspond at all with the orientation of Fourier components, but they are correctly predicted by this two-stage model. The oriented filters are not 'orientation detectors', but are precursors to a more subtle stage that locates and represents spatial features.

  15. Orientation-dependent binding energy of graphene on palladium

    NASA Astrophysics Data System (ADS)

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

    2013-02-01

    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.

  16. 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.

  17. 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. ~~

  18. 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,…

  19. Emerging energy and environmental applications of vertically-oriented graphenes.

    PubMed

    Bo, Zheng; Mao, Shun; Han, Zhao Jun; Cen, Kefa; Chen, Junhong; Ostrikov, Kostya Ken

    2015-04-21

    Graphene nanosheets arranged perpendicularly to the substrate surface, i.e., vertically-oriented graphenes (VGs), have many unique morphological and structural features that can lead to exciting properties. Plasma-enhanced chemical vapor deposition enables the growth of VGs on various substrates using gas, liquid, or solid precursors. Compared with conventional randomly-oriented graphenes, VGs' vertical orientation on the substrate, non-agglomerated morphology, controlled inter-sheet connectivity, as well as sharp and exposed edges make them very promising for a variety of applications. The focus of this tutorial review is on plasma-enabled simple yet efficient synthesis of VGs and their properties that lead to emerging energy and environmental applications, ranging from energy storage, energy conversion, sensing, to green corona discharges for pollution control.

  20. 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…

  1. Object-oriented particle simulation on parallel computers

    SciTech Connect

    Reynders, J.V.W.; Forslund, D.W.; Hinker, P.J.; Tholburn, M.; Kilman, D.G.; Humphrey, W.F.

    1994-04-01

    A general purpose, object-oriented particle simulation (OOPS) library has been developed for use on a variety of system architectures with a uniform high-level interface. This includes the development of library implementations for the CM5, Intel Paragon, and CRI T3D. Codes written on any of these platforms can be ported to other platforms without modifications by utilizing the high-level library. The general character of the library allows application to such diverse areas as plasma physics, suspension flows, vortex simulations, porous media, and materials science.

  2. 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…

  3. Computer-Oriented Calculus Courses Using Finite Differences.

    ERIC Educational Resources Information Center

    Gordon, Sheldon P.

    The so-called discrete approach in calculus instruction involves introducing topics from the calculus of finite differences and finite sums, both for motivation and as useful tools for applications of the calculus. In particular, it provides an ideal setting in which to incorporate computers into calculus courses. This approach has been…

  4. Our U.S. Energy Future, 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 explores the possible effects of the thirteen main energy-related decisions proposed in President Ford's 1975 State of the Union Address. The computer program at the base of the unit…

  5. A Novel Rule-Based Algorithm for Assigning Myocardial Fiber Orientation to Computational Heart Models

    PubMed Central

    Bayer, J. D.; Blake, R. C.; Plank, G.; Trayanova, N. A.

    2012-01-01

    Electrical waves traveling throughout the myocardium elicit muscle contractions responsible for pumping blood throughout the body. The shape and direction of these waves depend on the spatial arrangement of ventricular myocytes, termed fiber orientation. In computational studies simulating electrical wave propagation or mechanical contraction in the heart, accurately representing fiber orientation is critical so that model predictions corroborate with experimental data. Typically, fiber orientation is assigned to heart models based on Diffusion Tensor Imaging (DTI) data, yet few alternative methodologies exist if DTI data is noisy or absent. Here we present a novel Laplace–Dirichlet Rule-Based (LDRB) algorithm to perform this task with speed, precision, and high usability. We demonstrate the application of the LDRB algorithm in an image-based computational model of the canine ventricles. Simulations of electrical activation in this model are compared to those in the same geometrical model but with DTI-derived fiber orientation. The results demonstrate that activation patterns from simulations with LDRB and DTI-derived fiber orientations are nearly indistinguishable, with relative differences ≤6%, absolute mean differences in activation times ≤3.15 ms, and positive correlations ≥0.99. These results convincingly show that the LDRB algorithm is a robust alternative to DTI for assigning fiber orientation to computational heart models. PMID:22648575

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

    PubMed

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

    2015-10-01

    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. PMID:26480062

  7. Computational modeling of orientation tuning dynamics in monkey primary visual cortex.

    PubMed

    Pugh, M C; Ringach, D L; Shapley, R; Shelley, M J

    2000-01-01

    In the primate visual pathway, orientation tuning of neurons is first observed in the primary visual cortex. The LGN cells that comprise the thalamic input to V1 are not orientation tuned, but some V1 neurons are quite selective. Two main classes of theoretical models have been offered to explain orientation selectivity: feedforward models, in which inputs from spatially aligned LGN cells are summed together by one cortical neuron; and feedback models, in which an initial weak orientation bias due to convergent LGN input is sharpened and amplified by intracortical feedback. Recent data on the dynamics of orientation tuning, obtained by a cross-correlation technique, may help to distinguish between these classes of models. To test this possibility, we simulated the measurement of orientation tuning dynamics on various receptive field models, including a simple Hubel-Wiesel type feedforward model: a linear spatiotemporal filter followed by an integrate-and-fire spike generator. The computational study reveals that simple feedforward models may account for some aspects of the experimental data but fail to explain many salient features of orientation tuning dynamics in V1 cells. A simple feedback model of interacting cells is also considered. This model is successful in explaining the appearance of Mexican-hat orientation profiles, but other features of the data continue to be unexplained. PMID:10798599

  8. Shlaer-Mellor object-oriented analysis and recursive design, an effective modern software development method for development of computing systems for a large physics detector

    SciTech Connect

    Kozlowski, T.; Carey, T.A.; Maguire, C.F.

    1995-10-01

    After evaluation of several modern object-oriented methods for development of the computing systems for the PHENIX detector at RHIC, we selected the Shlaer-Mellor Object-Oriented Analysis and Recursive Design method as the most appropriate for the needs and development environment of a large nuclear or high energy physics detector. This paper discusses our specific needs and environment, our method selection criteria, and major features and components of the Shlaer-Mellor method.

  9. 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.

  10. 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,…

  11. 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…

  12. 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…

  13. 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.

  14. 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 guide supplements a…

  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. 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.

  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. 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.

  19. Advanced Computing Technologies for Rocket Engine Propulsion Systems: Object-Oriented Design with C++

    NASA Technical Reports Server (NTRS)

    Bekele, Gete

    2002-01-01

    This document explores the use of advanced computer technologies with an emphasis on object-oriented design to be applied in the development of software for a rocket engine to improve vehicle safety and reliability. The primary focus is on phase one of this project, the smart start sequence module. The objectives are: 1) To use current sound software engineering practices, object-orientation; 2) To improve on software development time, maintenance, execution and management; 3) To provide an alternate design choice for control, implementation, and performance.

  20. 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.

  1. 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.

  2. Generation of sidelobe-free optical vortices utilizing object-oriented computer generated holograms

    NASA Astrophysics Data System (ADS)

    Huang, Sujuan; He, Chao; Wang, Tingyun

    2014-03-01

    A novel approach for producing sidelobe-free optical vortices is proposed, for the first time, utilizing object-oriented computer generated holograms (CGH). By conjugate-symmetrically extending the complex amplitude of any desired optical vortices prior to performing the discrete Fourier transform, the resulting real-valued number profile is encoded into an object-oriented CGH without having conventional forked-shaped fringes. On the basis of the CGH generated, use is first made of numerical simulations to reconstruct optical vortices with spiral phase profiles. Detailed experimental measurements employing a computer-controlled spatial light modulator and extensive numerical simulations are undertaken to verify the proposed technique. Excellent agreements between numerical simulations and experimental measurements are observed. Results show that optical vortices with a single primary intensity ring are generated without the occurrence of any sidelobes in the periphery for absolute values of topological charges as large as 20.

  3. 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

  4. 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).

  5. 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.

  6. Implementation of a strain energy-based nonlinear finite element in the object-oriented environment

    NASA Astrophysics Data System (ADS)

    Wegner, Tadeusz; Pęczak, Andrzej

    2010-03-01

    The objective of the paper is to describe a novel finite element computational method based on a strain energy density function and to implement it in the object-oriented environment. The original energy-based finite element was put into the known standard framework of classes and handled in a different manner. The nonlinear properties of material are defined with a modified strain energy density function. The local relaxation procedure proposed as a method used to resolve a nonlinear problem is implemented in C++ language. The hexahedral element with eight nodes as well as the adaptation of the nonlinear finite element is introduced. The chosen numerical model is made of nearly incompressible hyperelastic material. The application of the proposed element is shown on the example of a rectangular parallelepiped with a hollow port.

  7. 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 energy…

  8. Computation of orbits using total energy

    NASA Technical Reports Server (NTRS)

    Bond, Victor R.; Mulcihy, David D.

    1988-01-01

    The computation of orbits can be done more efficiently by the use of any of several new formulations of the perturbed two body problem which consider the total energy of the orbital system as one of the dependent variables. The total energy is the osculating two body energy plus the potential energy due to perturbing masses. The use of the total energy as the dependent variable instead of the two body energy is a relatively new idea. The advantage of using total energy arises from the fact that the more perturbing potential energy that is accounted for in the total energy variable, the more nearly constant is the total energy. In fact, except for dissipative forces such as drag, the only reason for the total energy not being constant is the rotation or revolution of the perturbing mass. This near constancy of the total energy has the effect of inhibiting error growth during numerical solution. This paper will present the results of an application of total energy formulation to the problem of the precise computation of orbits.

  9. Computing in high-energy physics

    DOE PAGESBeta

    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.

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

    PubMed Central

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

    2014-01-01

    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

  11. 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.

  12. 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.

  13. Computational study on the interactions and orientation of monoclonal human immunoglobulin G on a polystyrene surface

    PubMed Central

    Javkhlantugs, Namsrai; Bayar, Hexig; Ganzorig, Chimed; Ueda, Kazuyoshi

    2013-01-01

    Having a theoretical understanding of the orientation of immunoglobulin on an immobilized solid surface is important in biomedical pathogen-detecting systems and cellular analysis. Despite the stable adsorption of immunoglobulin on a polystyrene (PS) surface that has been applied in many kinds of immunoassays, there are many uncertainties in antibody-based clinical and biological experimental methods. To understand the binding mechanism and physicochemical interactions between immunoglobulin and the PS surface at the atomic level, we investigated the binding behavior and interactions of the monoclonal immunoglobulin G (IgG) on the PS surface using the computational method. In our docking simulation with the different arrangement of translational and rotational orientation of IgG onto the PS surface, three typical orientation patterns of the immunoglobulin G on the PS surface were found. We precisely analyzed these orientation patterns and clarified how the immunoglobulin G interacts with the PS surface at atomic scale in the beginning of the adsorption process. Major driving forces for the adsorption of IgG onto the PS surface come from serine (Ser), aspartic acid (Asp), and glutamic acid (Glu) residues. PMID:23874096

  14. Sharing personal health information via service-oriented computing: a case of long-term care.

    PubMed

    Lin, Yung-Hsiu; Chen, Rong-Rong; Guo, Sophie Huey-Ming; Chiang, Su-Chien; Chang, Her-Kun

    2012-12-01

    Sharing personal health information among healthcare providers is a crucial business process not only for saving limited healthcare resources but also for increasing patient's healthcare quality. Building an effective personal health information sharing process from established healthcare systems is a challenge in terms of coordination different business operations among healthcare providers and restructuring technical details existed in different healthcare information systems. This study responds this challenge with a service-oriented approach and develops a business software application to describe how the challenge can be alleviated from both managerial and technical perspectives. The software application in this study depicts personal health information sharing process among different providers in a long-term care setting. The information sharing scenario is based on an industrial initiative, such as Integrating the Healthcare Enterprise (IHE) from healthcare domain and the technologies for implementing the scenario are Web Service technologies from Service-oriented computing paradigm. The implementation in this study can inform healthcare researchers and practitioners applying technologies from service-oriented computing to design and develop healthcare collaborative systems to meet the increasing need for personal health information sharing.

  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. 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

  17. 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.

  18. 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}).

  19. Energy consumption of personal computer workstations

    SciTech Connect

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

    1994-08-01

    A field study directly measured the electric demand of 189 personal computer workstations for 1-week intervals, and a survey recorded the connected equipment at 1,846 workstations in six buildings. Each separate workstation component (e.g., computer, monitor, printer, modem, and other peripheral) was individually monitored to obtain detailed electric demand profiles. Other analyses included comparison of nameplate power rating with measured power consumption and the energy savings potential and cost-effectiveness of a controller that automatically turns off computer workstation equipment during inactivity. An important outcome of the work is the development of a standard workstation demand profile and a technique for estimating a whole-building demand profile. Together, these provide a method for transferring this information to utility energy analysts, design engineers, building energy modelers, and others. A life-cycle cost analysis was used to determine the cost-effectiveness of three energy conservation measures: (1) energy awareness education, (2) retrofit power controller installation, and (3) purchase of energy-efficient PCs.

  20. 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.

  1. Computational Approaches to Spatial Orientation: From Transfer Functions to Dynamic Bayesian Inference

    PubMed Central

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

    2008-01-01

    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. PMID:18842952

  2. 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.

  3. 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

  4. An Object-Oriented Network-Centric Software Architecture for Physical Computing

    NASA Astrophysics Data System (ADS)

    Palmer, Richard

    1997-08-01

    Recent developments in object-oriented computer languages and infrastructure such as the Internet, Web browsers, and the like provide an opportunity to define a more productive computational environment for scientific programming that is based more closely on the underlying mathematics describing physics than traditional programming languages such as FORTRAN or C++. In this talk I describe an object-oriented software architecture for representing physical problems that includes classes for such common mathematical objects as geometry, boundary conditions, partial differential and integral equations, discretization and numerical solution methods, etc. In practice, a scientific program written using this architecture looks remarkably like the mathematics used to understand the problem, is typically an order of magnitude smaller than traditional FORTRAN or C++ codes, and hence easier to understand, debug, describe, etc. All objects in this architecture are ``network-enabled,'' which means that components of a software solution to a physical problem can be transparently loaded from anywhere on the Internet or other global network. The architecture is expressed as an ``API,'' or application programmers interface specification, with reference embeddings in Java, Python, and C++. A C++ class library for an early version of this API has been implemented for machines ranging from PC's to the IBM SP2, meaning that phidentical codes run on all architectures.

  5. 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.

  6. Computer-aided engineering of energy systems

    SciTech Connect

    Gaggioli, R.A.

    1986-01-01

    This book presents that papers given at a conference on computer calculations of the thermodynamics of energy systems. Topics considered at the conference included exergy saving, thermoeconomic cost, heat exchanger networks, integrated coal gasification-combined cycle power plants, computer graphics, second law analysis of diesel engines, cogenerating gas turbine plants, exergy analysis of heat transfer, water absorption heat pumps, the thermodynamics of wood combustion, second law efficiency and costing analysis of a combined power and desalination plant, and pressure-driven temperature separation in liquids.

  7. 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…

  8. 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).

  9. Computer-based electric energy cost management

    SciTech Connect

    Grant, D.C.; Gallant, R.W.

    1988-01-01

    Control over electrical energy operating costs and their associated administrative overheads can be greatly improved by using a computer to manage electric service contracts. The electrical power supervision system (EPSS) is particularly effective for oil and gas producers whose electric loads are both diversified and distributed over several geographic areas. The system allows for centralized control under a trained specialist who ensures that for each production facility the contract terms and electrical costs are optimized. In addition, this approach to electric energy management effectively reduces corporate overheads by automating invoice payment procedures and enhancing lines of communication with the electric utilities.

  10. A New Method to Orient Three-Dimensional Computed Tomography Models to the Natural Head Position: A Clinical Feasibility Study

    PubMed Central

    Xia, James J.; McGrory, J. Kevin; Gateno, Jaime; Teichgraeber, John F.; Dawson, Brian C.; Kennedy, Kathleen A.; Lasky, Robert E.; English, Jeryl D.; Kau, Chung H.; McGrory, Kathleen R.

    2010-01-01

    Purpose The purpose of this study was to evaluate the clinical feasibility of a new method to orient three-dimensional (3D) computed tomography (CT) models to the natural head position (NHP). This method utilizes a small and inexpensive digital orientation device to record NHP in 3D. This device consists of a digital orientation sensor attached to the patient via a facebow and an individualized bite jig. The study was designed to answer two questions: 1) whether the weight of the new device can negatively influence the NHP; and 2) wether the new method is as accurate as the gold standard. Materials and Methods Fifteen patients with craniomaxillofacial deformities were included in the study. Each patient’s NHP is recorded 3 times. The 1st NHP was recorded using a laser scanning method without the presence of the digital orientation device. The 2nd NHP was recorded using the digital orientation device. Simultaneously, the 3rd NHP wa also recorded using the laser scanning method. Each recorded NHP measurement was then transferred to the patient’s 3D CT facial model, resulting in 3 different orientations for each patient. They include: the orientation generated using the laser scanning method without the presence of the digital orientation sensor and facebow (Orientation 1); the orientation generated using the laser scanning method with the presence of the digital orientation sensor and facebow (Orientation 2); and the orientation generated using the digital orientation device (Orientation 3). The comparisons are then made between Orientations 1 and 2, and Orientations 2 and 3, respectively. Statistical analyses are performed. Results The results show that in each pair, the delta between the 2 measurements is not statistically significantly different from 0 degrees. In addition, in the 1st pair, Bland and Altman’s lower and upper limits of the delta between the 2 measurements are within 1.5° in pitch and sub-degree in roll and yaw. In the 2nd pair, the limits of

  11. Activating Teacher Energy Through "Inquiry-Oriented" Teacher Education.

    ERIC Educational Resources Information Center

    Zeichner, Kenneth M.

    In an inquiry-oriented teacher education program, prospective teachers are encouraged to examine the origins and consequences of their actions and settings in which they work. Many of the characteristics of the elementary student teaching program at the University of Wisconsin at Madison are similar to this approach. During the students' 15-week…

  12. 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.

  13. Computers As Energy: Rethinking Their Role in Schools.

    ERIC Educational Resources Information Center

    Scriven, Michael

    1986-01-01

    At present computers in schools are misconceived; they are better conceptualized as a source of energy. The energy metaphor is applied to three categories of functions associated with computers in schools: curriculum functions, teaching functions, and learning functions. (IAH)

  14. Computing Free Energy Differences of Configurational Basins.

    PubMed

    Giovannelli, Edoardo; Cardini, Gianni; Gellini, Cristina; Pietraperzia, Giangaetano; Chelli, Riccardo

    2015-08-11

    A simulation-based approach is proposed to estimate free energy differences between configurational states A and B, defined in terms of collective coordinates of the molecular system. The computational protocol is organized into three stages that can be carried on simultaneously. Two of them consist of independent simulations aimed at sampling, in turn, A and B states. In order to limit the evolution of the system around A and B, biased sampling simulations such as umbrella sampling can be employed. These simulations allow us to estimate local configuration integrals associated with A and B, which can be viewed as vibrational contributions to the free energy. Free energy evaluation is completed by the linking-path stage, in which the potential of mean force difference is estimated between two arbitrary points of the configurational surface, located the first around A and the second around B. The linking path in the space of the collective coordinates is arbitrary and can be computed with any method, starting from adaptive biasing potential/force approaches to nonequilibrium techniques. As an illustrative example, we present the calculation of free energy differences between conformational states of the alanine dipeptide in the space of backbone dihedral angles. The basic advantage of this method, that we term "path-linked domains" scheme, is to prevent accurate calculation of the whole free energy hypersurface in the space of the collective coordinates, thus limiting the statistical sampling to a minimum. Path-linked domains schemes can be applied to a variety of biochemical processes, such as protein-ligand complexation or folding-unfolding interconversion.

  15. 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.

  16. 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

  17. 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.

  18. Advances in computational studies of energy materials.

    PubMed

    Catlow, C R A; Guo, Z X; Miskufova, M; Shevlin, S A; Smith, A G H; Sokol, A A; Walsh, A; Wilson, D J; Woodley, S M

    2010-07-28

    We review recent developments and applications of computational modelling techniques in the field of materials for energy technologies including hydrogen production and storage, energy storage and conversion, and light absorption and emission. In addition, we present new work on an Sn2TiO4 photocatalyst containing an Sn(II) lone pair, new interatomic potential models for SrTiO3 and GaN, an exploration of defects in the kesterite/stannite-structured solar cell absorber Cu2ZnSnS4, and report details of the incorporation of hydrogen into Ag2O and Cu2O. Special attention is paid to the modelling of nanostructured systems, including ceria (CeO2, mixed Ce(x)O(y) and Ce2O3) and group 13 sesquioxides. We consider applications based on both interatomic potential and electronic structure methodologies; and we illustrate the increasingly quantitative and predictive nature of modelling in this field. PMID:20566517

  19. Segment Orientation and Optical Birefringence of Amorphous Polymers Under Tensile Deformation: Novel Computational Method applied to Different Glassy Polycarbonates

    NASA Astrophysics Data System (ADS)

    Natarajan, Upendra; Sulatha, M. S.

    2005-03-01

    Orientation dependent optical properties of Bisphenol A polycarbonate and two aliphatic substituted polycarbonates in glassy phase have been studied by atomistic modeling using molecular mechanics simulations under tensile deformation. Probability distributions and orientation functions show that phenylene rings and carbonate groups vectors along the main chain orient towards stretching direction following deformation. Interchain packing of rings and carbonates become ordered with strain. Efficient computational approach for calculation of optical birefringence of amorphous polymers is presented and applied to the polycarbonates in detail. Polarizability anisotropy of the polymer segments and chain as a function of deformation is calculated by combining information on the conformations and group polarizabilities, and used to estimate birefringence during deformation. Simulated and experimental values for segment orientation and bulk birefringence are in very good agreement. Effect of the optical properties of atomic groups on bulk birefringence is brought forth for the first time by molecular simulation for polymers other than polyethylene.

  20. 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…

  1. 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" and…

  2. '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…

  3. 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.

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

    NASA Astrophysics Data System (ADS)

    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.

  6. 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.

  7. Input-output oriented computation algorithms for the control of large flexible structures

    NASA Technical Reports Server (NTRS)

    Minto, K. D.

    1989-01-01

    An overview is given of work in progress aimed at developing computational algorithms addressing two important aspects in the control of large flexible space structures; namely, the selection and placement of sensors and actuators, and the resulting multivariable control law design problem. The issue of sensor/actuator set selection is particularly crucial to obtaining a satisfactory control design, as clearly a poor choice will inherently limit the degree to which good control can be achieved. With regard to control law design, the researchers are driven by concerns stemming from the practical issues associated with eventual implementation of multivariable control laws, such as reliability, limit protection, multimode operation, sampling rate selection, processor throughput, etc. Naturally, the burden imposed by dealing with these aspects of the problem can be reduced by ensuring that the complexity of the compensator is minimized. Our approach to these problems is based on extensions to input/output oriented techniques that have proven useful in the design of multivariable control systems for aircraft engines. In particular, researchers are exploring the use of relative gain analysis and the condition number as a means of quantifying the process of sensor/actuator selection and placement for shape control of a large space platform.

  8. Excitation energy migration in uniaxially oriented polymer films

    NASA Astrophysics Data System (ADS)

    Bojarski, P.; Kamińska, A.; Kułak, L.; Sadownik, M.

    2003-07-01

    Multistep nonradiative excitation energy transport is for the first time studied in uniaxially stretched polymer films. Concentration depolarization studies performed for 3,3 '-diethylthiacarbocyanine iodide (DTCI) for stretched (system I) and unstretched (system II) polyvinyl alcohol films (PVA) yield extremely different results. As expected, disordered system II exhibits strong concentration depolarization due to energy migration between identical fluorophores. However, for stretched films, concentration depolarization effect is much weaker and it occurs at higher dye concentrations compared to system II. This fact is mostly due to strongly modified angular distribution of dipole moments of molecules taking part in the excitation energy migration.

  9. Online self-camera orientation based on laser metrology and computer algorithms

    NASA Astrophysics Data System (ADS)

    Rodríguez, J. Apolinar Muñoz

    2011-12-01

    An online self-camera orientation for mobile vision is presented. In this technique, the camera orientation is determined during the vision task. This procedure is carried out by Bezier networks of a laser line. Here, the camera orientation is calibrated when the camera is turned during the vision task. Also, the networks perform the three-dimensional vision. The network structure is built based on the behavior of the line shifting, which is provided by the surface depth. From this structure, the initial calibration and the online self-camera orientation are deduced. The proposed technique avoids calibrated references and physical measurements, which are used in the traditional calibration of camera orientation. Thus, calibration limitations caused by camera orientation modifications are overcome to perform the three-dimensional vision. Therefore, the proposed self-camera orientation improves the accuracy and performance of the mobile vision. It is because online data of calibrated references are not passed to the vision system. This procedure represents a contribution in the field of the calibration of camera orientation. To elucidate this contribution, an evaluation is performed based on the reported methods of self-calibration of camera orientation. Also, the time processing is described.

  10. 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.

  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. 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.

  13. 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…

  14. Computing molecular correlation energies with guaranteed precision

    NASA Astrophysics Data System (ADS)

    Bischoff, Florian A.; Valeev, Edward F.

    2013-09-01

    We present an approach to compute accurate correlation energies for atoms and molecules in the framework of multiresolution analysis (MRA), using an adaptive discontinuous multiresolution spectral-element representation for the six-dimensional (two-electron) pair function. The key features of our approach that make it feasible, namely (1) low-rank tensor approximations of functions and operators and (2) analytic elimination of operator singularities via explicit correlation, were retained from the previous work [F. A. Bischoff, R. J. Harrison, and E. F. Valeev, J. Chem. Phys. 137, 104103 (2012)]. Here we generalized the working equations to handle general (non-symmetric) many-electron systems at the MP2 level. The numerical performance is shown for the beryllium atom and the water molecule where literature data for the basis set limits could be reproduced to a few tens of μEh. The key advantages of molecular MRA-MP2 are the absence of bias and arbitrariness in the choice of the basis set, high accuracy, and low scaling with respect to the system size.

  15. 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.

  16. 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.

  17. 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. PMID:24427212

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

    ERIC Educational Resources Information Center

    Tecnica Education Corp., San Carlos, CA.

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

  19. Local Orientational Order in Liquids Revealed by Resonant Vibrational Energy Transfer

    NASA Astrophysics Data System (ADS)

    Panman, M. R.; Shaw, D. J.; Ensing, B.; Woutersen, S.

    2014-11-01

    We demonstrate that local orientational ordering in a liquid can be observed in the decay of the vibrational anisotropy caused by resonant transfer of vibrational excitations between its constituent molecules. We show that the functional form of this decay is determined by the (distribution of) angles between the vibrating bonds of the molecules between which energy transfer occurs, and that the initial drop in the decay reflects the average angle between nearest neighbors. We use this effect to observe the difference in local orientational ordering in the two hydrogen-bonded liquids ethanol and N -methylacetamide.

  20. 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. PMID:22122550

  1. 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.

  2. 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.

  3. 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.

  4. 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.

  5. 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…

  6. 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…

  7. Impact of molecule-dipole orientation on energy level alignment at the submolecular scale

    NASA Astrophysics Data System (ADS)

    Huang, Y. L.; Chen, W.; Bussolotti, F.; Niu, T. C.; Wee, A. T. S.; Ueno, N.; Kera, S.

    2013-02-01

    The molecular orientation-dependent electronic properties of monolayer dipolar molecule chloroaluminum phthalocyanine (ClAlPc) on Au(111) are investigated by ultraviolet photoemission spectroscopy and scanning tunneling microscopy. The relation between geometrical and electronic structures has been revealed in the binding energies of the highest occupied molecular orbital states and vacuum level (VL) shifts. Two molecular orientations, Cl-up- and Cl-down-oriented molecules, coexist in the as-grown monolayer ClAlPc films on Au(111) without the formation of staggered molecular pairs to cancel the dipoles and phase separation, as is the case on graphite. After annealing, only the Cl-up-oriented molecules remain on Au(111), as on graphite. Interestingly, an extraordinarily large VL shift of -0.89 eV is observed in the annealed monolayer ClAlPc film on Au(111), which is opposite to that of +0.46 eV on graphite even though the molecular dipoles are oriented similarly.

  8. Computed-tomographic density measurement of supersonic flow field by colored-grid background oriented schlieren (CGBOS) technique

    NASA Astrophysics Data System (ADS)

    Ota, Masanori; Hamada, Kenta; Kato, Hiroko; Maeno, Kazuo

    2011-10-01

    The background oriented schlieren (BOS) technique is one of the visualization techniques that enable the quantitative measurement of density information in the flow field with very simple experimental setup. The principle of BOS is similar to the conventional schlieren technique, which exploits the bending of light caused by refractive index change corresponding to density change in the medium and both techniques are sensible to density gradient. In this report we propose colored-grid background oriented schlieren (CGBOS) technique. The experiments were carried out in a supersonic wind tunnel of test section size 0.6 × 0.6 m2 at JAXA-ISAS. A colored-grid pattern was used as background image and density gradient in vertical and horizontal direction was obtained. Computed tomographic reconstructions of 3D density information of the supersonic flow field around an asymmetric body from multi-directional CGBOS images were examined.

  9. 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.

  10. 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).

  11. 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…

  12. 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. PMID:25498014

  13. An Evaluation-Oriented Approach to Production of Computer-Based Instructional Material.

    ERIC Educational Resources Information Center

    Avner, R. A.

    This manual provides information for the preparation of material for presentation by computer-based instructional systems. The following topics are discussed: the advantages of computer-based education (CBE); the requirements for basic learning; the importance of behavioral objectives in CBE; specific types of CBE systems; use of on-line data;…

  14. Possible Applications of Computer Oriented Problem Solving Methods to Mathematics Education.

    ERIC Educational Resources Information Center

    Hunt, Earl B.; And Others

    This report consists of five separate papers. The first is an extensive review of the "state of the art" in computer simulation and artificial intelligence. This review states that artificial intelligence and computer simulation have accomplished a great deal, with particular attention to findings relevant to psychology. The second paper is an…

  15. 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.

  16. 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).

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

    DOE PAGESBeta

    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 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

  18. 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.

  19. 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.

  20. 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.

  1. Free energy computations employing Jarzynski identity and Wang - Landau algorithm

    NASA Astrophysics Data System (ADS)

    Kalyan, M. Suman; Murthy, K. P. N.; Sastry, V. S. S.

    2016-05-01

    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. 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. PMID:27441149

  3. 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.

  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. 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.

  6. 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. PMID:15593379

  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 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…

  9. 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.

  10. 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.

  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. 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…

  13. 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)

  14. 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...

  15. 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…

  16. 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.

  17. 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

  18. 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.

  19. 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.

  20. Low-energy D+ and H+ ion irradiation effects on highly oriented pyrolytic graphite

    NASA Astrophysics Data System (ADS)

    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.

    2013-12-01

    We have investigated the low-energy (100 eV) D+ and H+ 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+ irradiation giving rise to greater structural disorder than the H+ irradiation. Only sp2 bonding was identified in the X-ray photoemission spectroscopy of the D+-irradiated HOPG, indicating no change in the surface chemical structure. The H+ irradiation, on the other hand, gave rise to sp3 bonding and π -π* transition, the sp3 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+ ion irradiation, but not by the low-energy D+ ion irradiation.

  1. 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.

  2. 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.

  3. 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.

  4. Computational predictions of the tensile properties of electrospun fibre meshes: effect of fibre diameter and fibre orientation.

    PubMed

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

    2008-10-01

    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 fibre scaffolds for tissue engineering. The diameter and relative orientation of fibres affect cell behaviour, 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 fibre diameters and orientations and mechanically tested to determine the dependence of the elastic modulus on the mesh architecture. Concurrently, a multiscale modelling strategy developed for type I collagen networks was employed to predict the mechanical behaviour of the polyurethane meshes. Experimentally, the measured elastic modulus of the meshes varied from 0.56 to 3.0 MPa depending on fibre diameter and the degree of fibre alignment. Model predictions for tensile loading parallel to fibre orientation agreed well with experimental measurements for a wide range of conditions when a fitted fibre modulus of 18 MPa was used. Although the model predictions were less accurate in transverse loading of anisotropic samples, these results indicate that computational modelling can assist in design of electrospun artificial tissue scaffolds. PMID:19627797

  5. 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.

  6. Measured energy savings of an energy-efficient office computer system

    SciTech Connect

    Lapujade, P.G.

    1995-12-01

    Recent surveys have shown that the use of personal computer systems in commercial office buildings is expanding rapidly. In warmer climates, office equipment energy use also has important implications for building cooling loads as well as those directly associated with computing tasks. The U.S. Environmental Protection Agency (EPA) has developed the Energy Star (ES) rating system, intended to endorse more efficient machines. To research the comparative performance of conventional and low-energy computer systems, a test was conducted with the substitution of an ES computer system for the main clerical computer used at a research institution. Separate data on power demand (watts), power factor for the computer/monitor, and power demand for the dedicated laser printer were recorded every 15 minutes to a multichannel datalogger. The current system, a 486DX, 66 MHz computer (8 MB of RAM, and 340 MB hard disk) with a laser printer was monitored for an 86-day period. An ES computer and an ES printer with virtually identical capabilities were then substituted and the changes to power demand and power factor were recorded for an additional 86 days. Computer and printer usage patterns remained essentially constant over the entire monitoring period. The computer user was also interviewed to learn of any perceived shortcomings of the more energy-efficient system. Based on the monitoring, the ES computer system is calculated to produce energy savings of 25.8% (121 kWh) over one year.

  7. Computer simulation of stress-oriented nucleation and growth of {theta}{prime} precipitates in Al-Cu alloys

    SciTech Connect

    Li, D.Y.; Chen, L.Q.

    1998-05-01

    Many structural transformations result in several orientation variants whose volume fractions and distributions can be controlled by applied stresses during nucleation, growth or coarsening. Depending on the type of stress and the coupling between the applied stress and the lattice misfit strain, the precipitate variants may be aligned parallel or perpendicular to the stress axis. This paper reports their studies on the effect of applied stresses on nucleation and growth of coherent {theta}{prime} precipitates in Al-Cu alloys using computer simulations based on a diffuse-interface phase-field kinetic model. In this model, the orientational differences among precipitate variants are distinguished by non-conserved structural field variables, whereas the compositional difference between the precipitate and matrix is described by a conserved field variable. The temporal evolution of the spatially dependent field variables is determined by numerically solving the time-dependent Ginzburg-Landau (TDGL) equations for the structural variables and the Cahn-Hilliard diffusion equation for composition. Random noises were introduced in both the composition and the structural order parameter fields to simulate the nucleation of {theta}{prime} precipitates. It is demonstrated that although an applied stress affects the microstructural development of a two-phase alloy during both the nucleation and growth stages, it is most effective to apply stresses during the initial nucleation stage for producing anisotropic precipitate alignment.

  8. 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.

  9. 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.

  10. Energy star. (Latest citations from the Computer database). Published Search

    SciTech Connect

    1997-02-01

    The bibliography contains citations concerning a collaborative effort between the Environmental Protection Agency (EPA) and private industry to reduce electrical power consumed by personal computers and related peripherals. Manufacturers complying with EPA guidelines are officially recognized by award of a special Energy Star logo, and are referred to in official documents as a vendor of green computers. (Contains 50-250 citations and includes a subject term index and title list.) (Copyright NERAC, Inc. 1995)

  11. Multiple Energy Computer Tomography (MECT) at the NSLS: Status report

    SciTech Connect

    Dilmanian, F.A.; Wu, X.Y.; Chen, Z.; Ren, B.; Slatkin, D.N.; Chapman, D.; Schleifer, M.; Staicu, F.A.; Thomlinson, W.

    1994-09-01

    Status of the synchrotron-based computed tomography (CT) system Multiple Energy Computed Tomography (MECT) system is described. MECT, that uses monochromatic beams from the X17 superconducting wiggler beam line at the National Synchrotron Light Source (NSLS), will be used for imaging the human head and neck. An earlier prototype MECT produced images of phantoms and living rodents. This report summarizes the studies with the prototype, and describes the design, construction, and test results of the Clinical MECT system components.

  12. Can computed crystal energy landscapes help understand pharmaceutical solids?

    PubMed

    Price, Sarah L; Braun, Doris E; Reutzel-Edens, Susan M

    2016-06-01

    Computational crystal structure prediction (CSP) methods can now be applied to the smaller pharmaceutical molecules currently in drug development. We review the recent uses of computed crystal energy landscapes for pharmaceuticals, concentrating on examples where they have been used in collaboration with industrial-style experimental solid form screening. There is a strong complementarity in aiding experiment to find and characterise practically important solid forms and understanding the nature of the solid form landscape. PMID:27067116

  13. The effect of orientation dynamics in melittin as antimicrobial peptide in lipid bilayer calculated by free energy method

    NASA Astrophysics Data System (ADS)

    Natasia, Sri R.; Purqon, Acep

    2016-08-01

    Melittin is a widely studied antimicrobial peptide which has gained interest because of its potential in therapeutic use. To perform its antimicrobial function, the melittin prefer to be in a certain state of membrane. In this study, we simulate the melittin in horizontal orientation towards the surface of membrane and in vertical orientation inside transmembrane state. The free energies are then calculated to asses the most favorable orientation, indicating its stable structure, of this peptide interacting with the lipid bilayer. Umbrella sampling with and without pulling simulations is carried out to obtain the sampling windows which used in observing the free energy changes along the reaction coordinate. From our simulations, we found that melittin in vertical orientation in transmembrane state has smaller free energy value than the horizontal one indicating that melittin is more favorable in this configuration. Our results show that melittin undergoes reorientation process from horizontal to vertical to perform its antimicrobial function.

  14. Orientation-dependence of elastic strain energy in hexagonal and cubic boron nitride layers in energetically deposited BN films

    SciTech Connect

    Cardinale, G.F.; Medlin, D.L.; Mirkarimi, P.B.; McCarty, K.F.; Howitt, D.G.

    1997-01-01

    Using anisotropic elasticity theory, we analyze the relative thermodynamic stabilities of strained graphitic (hexagonal) BN and cubic BN (cBN) single-crystal structures for all orientations of biaxial stress and strain fields relative to the crystallographic directions. In hBN, the most thermodynamically stable orientation has the graphitic basal planes oriented roughly 45{degree} relative to either the plane of stress or strain. For cBN, the lowest-energy configuration differs for the constant stress or constant strain assumptions. Importantly, these most-stable orientations of hBN and cBN differ from those found experimentally for graphitic BN and cBN in polycrystalline BN films produced by energetic deposition processes. Therefore, the observed textures are not those that minimize elastic strain energy. We discuss possible origins other than elastic strain{endash}energy effects for the observed textures. {copyright} {ital 1997 American Vacuum Society.}

  15. 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.

  16. Subject-oriented training for motor imagery brain-computer interfaces.

    PubMed

    Perdikis, Serafeim; Leeb, Robet; Millán, José del R

    2014-01-01

    Successful operation of motor imagery (MI)-based brain-computer interfaces (BCI) requires mutual adaptation between the human subject and the BCI. Traditional training methods, as well as more recent ones based on co-adaptation, have mainly focused on the machine-learning aspects of BCI training. This work presents a novel co-adaptive training protocol shifting the focus on subject-related performances and the optimal accommodation of the interactions between the two learning agents of the BCI loop. Preliminary results with 8 able-bodied individuals demonstrate that the proposed method has been able to bring 3 naive users into control of a MI BCI within a few runs and to improve the BCI performances of 3 experienced BCI users by an average of 0.36 bits/sec.

  17. 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.

  18. 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. PMID:27603692

  19. Excitation energy transfer in partly ordered polymer films differing in donor and acceptor transition moments orientation

    NASA Astrophysics Data System (ADS)

    Synak, A.; Bojarski, P.; Sadownik, M.; Kułak, L.; Gryczynski, I.; Grobelna, B.; Rangełowa-Jankowska, S.; Jankowski, D.; Kubicki, A.

    2016-09-01

    Based on spectroscopic measurements selected properties of nonradiative Förster energy transport are studied in uniaxially stretched polyvinyl alcohol thin films for three systems differing in donor and acceptor transition moments orientation relative to the axis of stretching. In particular, donor - acceptor emission anisotropy spectra yield completely different regularities for these systems in uniaxially stretched films, whereas they are similar in unstretched films. In particular it is shown that acceptor fluorescence can be either strongly polarized after nonradiative energy transfer in stretched films or depolarized depending on the angular distribution of acceptor transition moments in the matrix. Donor and acceptor emission anisotropy decays exhibit similar regularities to those of steady-state measurements. The obtained results are analyzed with the help of Monte Carlo simulations.

  20. 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

  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. A new computer-oriented approach with efficient variables for multibody dynamics with motion constraints

    NASA Astrophysics Data System (ADS)

    Hu, Quan; Jia, Yinghong; Xu, Shijie

    2012-12-01

    This paper presents a new formulation for automatic generation of the motion equations of arbitrary multibody systems. The method is applicable to systems with rigid and flexible bodies. The number of degrees of freedom (DOF) of the bodies' interconnection joints is allowed to vary from 0 to 6. It permits the system to have tree topology or closed structural loops. The formulation is based on Kane's method. Each rigid or flexible body's contribution to the system generalized inertia force is expressed in a similar manner; therefore, it makes the formulation quite amenable to computer solution. All the recursive kinematic relations are developed, and efficient motion variables describing the elastic motion and the hinge motion are adopted to improve modeling efficiency. Motion constraints are handled by the new form of Kane's equation. The final mathematical model has the same dimension with the generalized speeds of the system and involves no Lagrange multipliers, so it is useful for control system design. A sample example is given to interpret several concepts it involves, while the numerical simulations are shown to validate the algorithm's accuracy and efficiency.

  3. Applications of dual energy computed tomography in abdominal imaging.

    PubMed

    Lestra, T; Mulé, S; Millet, I; Carsin-Vu, A; Taourel, P; Hoeffel, C

    2016-06-01

    Dual energy computed tomography (CT) is an imaging technique based on data acquisition at two different energy settings. Recent advances in CT have allowed data acquisition and almost simultaneously analysis of two spectra of X-rays at different energy levels resulting in novel developments in the field of abdominal imaging. This technique is widely used in cardiovascular imaging, especially for pulmonary embolism work-up but is now also increasingly developed in the field of abdominal imaging. With dual-energy CT it is possible to obtain virtual unenhanced images from monochromatic reconstructions as well as attenuation maps of different elements, thereby improving detection and characterization of a variety of renal, adrenal, hepatic and pancreatic abnormalities. Also, dual-energy CT can provide information regarding urinary calculi composition. This article reviews and illustrates the different applications of dual-energy CT in routine abdominal imaging.

  4. New Computer Automated Holo-Photoelastic Method For Measuring Planar Principal Stress Magnitudes And Orientation

    NASA Astrophysics Data System (ADS)

    Brown, G. M.; Sullivan, J. L.

    1987-09-01

    A complete experimental determination of the stress and strain fields in an arbitrary deformed structure is generally unavailable. However, for two dimensional elasticity problems, such determinations are possible since in those cases one needs only to solve for three stresses (two normal and one shear). In fact, such determinations have been conducted quite often. By using isochromatic and isoclinic photoelastic data, the shear difference and numerical iteration techniques (1) and the least squares techniques (2) have been successfully used for complete stress field determinations of two dimensional elasticity problems. Though the shear difference technique can be particularly sensitive to cumulative errors resulting from numerical integration, the least squares technique is not affected by this and appears to yield better accuracy. The methods just cited use both experimental data and one or more mechanics conditions(e.g., the equations of equilibrium) to determine the stress field. However, the stress field can also be obtained from experimental data alone for planar elasticity problems, if there is enough of it to solve for the three stresses. For example, the Moire* technique or the combination of isochromatic, isoclinic, and isopachic data (for transparent models) can be used for such determinations. Further, with the marriage of advanced image processing equipment to computers, such analyses using this type of data can be conveniently conducted. It is even possible that such analyses could be more accurate than those using the combined experimental/numerical techniques cited above. The purposes of this report are two fold: i) to describe a single apparatus for obtaining isochromatic, isopachic, and isoclinic results for complete stress field determinations of two dimensional transparent models, and ii) to compare experimental and theoretical stress field values for an antisymmetrically loaded beam obtained using that apparatus.

  5. 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

  6. Computing Gibbs free energy differences by interface pinning

    NASA Astrophysics Data System (ADS)

    Pedersen, Ulf R.; Hummel, Felix; Kresse, Georg; Kahl, Gerhard; Dellago, Christoph

    2013-09-01

    We propose an approach for computing the Gibbs free energy difference between phases of a material. The method is based on the determination of the average force acting on interfaces that separate the two phases of interest. This force, which depends on the Gibbs free energy difference between the phases, is computed by applying an external harmonic field that couples to a parameter which specifies the two phases. Validated first for the Lennard-Jones model, we demonstrate the flexibility, efficiency, and practical applicability of this approach by computing the melting temperatures of sodium, magnesium, aluminum, and silicon at ambient pressure using density functional theory. Excellent agreement with experiment is found for all four elements, except for silicon, for which the melting temperature is, in agreement with previous simulations, seriously underestimated.

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

    PubMed

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

    2016-08-01

    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

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

    PubMed

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

    2016-08-01

    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

  10. 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.

  11. 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

  12. 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.

  13. 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…

  14. 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.

  15. 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.

  16. Wind Energy Conversion System Analysis Model (WECSAM) computer program documentation

    NASA Astrophysics Data System (ADS)

    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.

  17. Dual-energy computed tomography applications in uroradiology.

    PubMed

    Park, Jong; Chandarana, Hersh; Macari, Michael; Megibow, Alec J

    2012-02-01

    The introduction of dual-energy computed tomography systems (ie, scanners that can simultaneously acquire images at different energies) has significant and unique applications for urologists. Imaging data from these scanners can be used to evaluate composition of urinary calculi and, by "removing" iodine from an image, significantly decrease radiation dose to patients referred for hematuria. Further, the ability to create a virtual noncontrast image obviates the need for repeated scanning in patients with incidentally detected renal and adrenal masses. Finally, the ability to quantify the regional concentration of iodine in a renal neoplasm may provide a method to monitor effectiveness of therapy before size changes become apparent.

  18. 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.

  19. 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).

  20. 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.

  1. 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.

  2. 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'. PMID:27431524

  3. New developments in the multiscale hybrid energy density computational method

    NASA Astrophysics Data System (ADS)

    Min, Sun; Shanying, Wang; Dianwu, Wang; Chongyu, Wang

    2016-01-01

    Further developments in the hybrid multiscale energy density method are proposed on the basis of our previous papers. The key points are as follows. (i) The theoretical method for the determination of the weight parameter in the energy coupling equation of transition region in multiscale model is given via constructing underdetermined equations. (ii) By applying the developed mathematical method, the weight parameters have been given and used to treat some problems in homogeneous charge density systems, which are directly related with multiscale science. (iii) A theoretical algorithm has also been presented for treating non-homogeneous systems of charge density. The key to the theoretical computational methods is the decomposition of the electrostatic energy in the total energy of density functional theory for probing the spanning characteristic at atomic scale, layer by layer, by which the choice of chemical elements and the defect complex effect can be understood deeply. (iv) The numerical computational program and design have also been presented. Project supported by the National Basic Research Program of China (Grant No. 2011CB606402) and the National Natural Science Foundation of China (Grant No. 51071091).

  4. X-ray energy optimisation in computed microtomography.

    PubMed

    Spanne, P

    1989-06-01

    Expressions describing the absorbed dose and the number of incident photons necessary for the detection of a contrasting detail in x-ray transmission CT imaging of a circular phantom are derived as functions of the linear attenuation coefficients of the materials comprising the object and the detail. A shell of a different material can be included to allow simulation of CT imaging of the skulls of small laboratory animals. The equations are used to estimate the optimum photon energy in x-ray transmission computed microtomography. The optimum energy depends on whether the number of incident photons or the absorbed dose at a point in the object is minimised. For a water object of 300 mm diameter the two optimisation criteria yield optimum photon energies differing by an order of magnitude.

  5. 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.

  6. 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

  7. 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.

  8. 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

  9. 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.

  10. 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

  11. 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.

  12. 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.

  13. Computing model independent perturbations in dark energy and modified gravity

    SciTech Connect

    Battye, Richard A.; Pearson, Jonathan A. E-mail: jonathan.pearson@durham.ac.uk

    2014-03-01

    We present a methodology for computing model independent perturbations in dark energy and modified gravity. This is done from the Lagrangian for perturbations, by showing how field content, symmetries, and physical principles are often sufficient ingredients for closing the set of perturbed fluid equations. The fluid equations close once ''equations of state for perturbations'' are identified: these are linear combinations of fluid and metric perturbations which construct gauge invariant entropy and anisotropic stress perturbations for broad classes of theories. Our main results are the proof of the equation of state for perturbations presented in a previous paper, and the development of the required calculational tools.

  14. 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.

  15. 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.

  16. 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

  17. 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. PMID:27239551

  18. 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.

  19. 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).

  20. 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). PMID:26705845

  1. 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.

  2. 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.

  3. Computer simulations of glasses: the potential energy landscape

    NASA Astrophysics Data System (ADS)

    Raza, Zamaan; Alling, Björn; Abrikosov, Igor A.

    2015-07-01

    We review the current state of research on glasses, discussing the theoretical background and computational models employed to describe them. This article focuses on the use of the potential energy landscape (PEL) paradigm to account for the phenomenology of glassy systems, and the way in which it can be applied in simulations and the interpretation of their results. This article provides a broad overview of the rich phenomenology of glasses, followed by a summary of the theoretical frameworks developed to describe this phenomonology. We discuss the background of the PEL in detail, the onerous task of how to generate computer models of glasses, various methods of analysing numerical simulations, and the literature on the most commonly used model systems. Finally, we tackle the problem of how to distinguish a good glass former from a good crystal former from an analysis of the PEL. In summarising the state of the potential energy landscape picture, we develop the foundations for new theoretical methods that allow the ab initio prediction of the glass-forming ability of new materials by analysis of the PEL.

  4. Vertically Oriented Arrays of ReS2 Nanosheets for Electrochemical Energy Storage and Electrocatalysis.

    PubMed

    Gao, Jian; Li, Lu; Tan, Jiawei; Sun, Hao; Li, Baichang; Idrobo, Juan Carlos; Singh, Chandra Veer; Lu, Toh-Ming; Koratkar, Nikhil

    2016-06-01

    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/cm(2)), which is vastly superior to the baseline electrode without ReS2. PMID:27187173

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

    DOE PAGESBeta

    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 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

  6. 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.

  7. Computational efficiences for calculating rare earth f^n energies

    NASA Astrophysics Data System (ADS)

    Beck, Donald R.

    2009-05-01

    RecentlyootnotetextD. R. Beck and E. J. Domeier, Can. J. Phys. Walter Johnson issue, Jan. 2009., we have used new computational strategies to obtain wavefunctions and energies for Gd IV 4f^7 and 4f^65d levels. Here we extend one of these techniques to allow efficent inclusion of 4f^2 pair correlation effects using radial pair energies obtained from much simpler calculationsootnotetexte.g. K. Jankowski et al., Int. J. Quant. Chem. XXVII, 665 (1985). and angular factors which can be simply computedootnotetextD. R. Beck and C. A. Nicolaides, Excited States in Quantum Chemistry, C. A. Nicolaides and D. R. Beck (editors), D. Reidel (1978), p. 105ff.. This is a re-vitalization of an older ideaootnotetextI. Oksuz and O. Sinanoglu, Phys. Rev. 181, 54 (1969).. We display relationships between angular factors involving the exchange of holes and electrons (e.g. f^6 vs f^8, f^13d vs fd^9). We apply the results to Tb IV and Gd IV, whose spectra is largely unknown, but which may play a role in MRI medicine as endohedral metallofullerenes (e.g. Gd3N-C80ootnotetextM. C. Qian and S. N. Khanna, J. Appl. Phys. 101, 09E105 (2007).). Pr III results are in good agreement (910 cm-1) with experiment. Pu I 5f^2 radial pair energies are also presented.

  8. 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

  9. A computer simulation of grain orientation and aspect ratio that promotes the reflection of a pressure wave by elastic rotational stress

    NASA Astrophysics Data System (ADS)

    Kennefick, C. M.; Patillo, C. E.; Kupoluyi, T.; Gomes, C. A.

    2011-02-01

    Optimal orientation angles and aspect ratios of a grain are presented for the attenuation of a longitudinal pressure wave by elastic stresses that arise from the rotation of a grain. A computer program in C++ allows the grain to be a two-dimensional ellipse of several orientations with respect to the incoming load. The program also varies the aspect ratio of the grain. The induced elastic stresses from the rotation of the grain are calculated with complex variable methods that do not require meshes and elements. Low aspect ratios of 5/3, 10/7 and 5/4 were particularly effective in halting the stress from the pressure wave when the major axis of the grain was tilted between 15° and 45° and again above 70° with respect to the line of the incoming load. Attenuation was found to be more sensitive to grain orientation than to aspect ratio. The conclusion is supported by numerous switches in the extent of wave blockage over small angular variations in the orientation of the grain.

  10. 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.

  11. 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.

  12. 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.

  13. Novel clinical applications of dual energy computed tomography.

    PubMed

    Kraśnicki, Tomasz; Podgórski, Przemysław; Guziński, Maciej; Czarnecka, Anna; Tupikowski, Krzysztof; Garcarek, Jerzy; Marek Sąsiadek, Marek

    2012-01-01

    Dual energy CT (DECT) was conceived at the very beginning of the computed tomography era. However the first DECT scanner was developed in 2006. Nowadays there are three different types of DECT available: dual-source CT with 80(100) kVp and 140 kVp tubes (Siemens Medical Solution); dual-layer multi-detector scanner with acquisition 120 or 140kVp (Philips Healthcare); CT unit with one rapid kVp switching source and new detector based on gemstone scintillator materials (GE Healthcare). This article describes the physical background and principles of DECT imaging as well as applications of this innovative method in routine clinical practice (renal stone differentiation, pulmonary perfusion, neuroradiology and metallic implant imaging). The particular applications are illustrated by cases from author's material.

  14. 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

  15. 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

  16. 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.

  17. Neutron Diffraction as a Tool to Explore the Free Energy Landscape in Orientationally Disordered Phases

    NASA Astrophysics Data System (ADS)

    Rovira-Esteva, Muriel; Pardo, Luis C.; Tamarit, Josep LL.; Bermejo, F. Javier

    The temperature dependence of structural parameters of orientational glasses of the halogenomethane family, Freon 112 (FCl2C)-(CCl2F)) and Freon 112a (F2ClC)-(CCl3)) are studied at short- (molecular) intermediate- (orientational correlations) and long-range (lattice parameters) scales by means of neutron diffraction. The two materials which are chemical isomers display strikingly different properties in their ordering patterns resulting from a shift in balance between electrostatic and excluded-volume interaction. The relevance of these findings to our understanding of glassy phenomena is discussed.

  18. 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.

  19. 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

  20. A stoichiometric calibration method for dual energy computed tomography.

    PubMed

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

    2014-04-21

    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

  1. 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.

  2. 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.

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

    SciTech Connect

    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, K{sub EET}, between selected identical pairs of crystalline silicon quantum dots systems, either bare, doped with Al or P, or adsorbed with Ag and Ag{sub 3}, 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 Ag{sub 3} 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) K{sub EET} 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.

  4. Role of laser energy density on growth of highly oriented topological insulator Bi2Se3 thin films

    NASA Astrophysics Data System (ADS)

    Chaturvedi, P.; Saha, B.; Saha, D.; Ganguly, S.

    2016-05-01

    Topological insulators (TIs) are very promising in the field of nanoelectronics due to their exotic properties. Bismuth Selenide, a 3D Topological insulator is considered as reference TI owing to its simple band structure and large bandgap. However, the presence of unintentional doping, which masks the metallic surface states, is still a major concern. In this work, we report the effect of laser energy density on the growth of highly oriented and stoichiometric thin films of Bi2Se3 by pulsed laser deposition (PLD). Structural characterizations by X-ray diffraction (XRD) and Raman Spectroscopy confirms the c-axis orientation and good crystallinity of films. Atomic force microscopy (AFM) study shows the increase in average grain size and rms roughness (from 3.1 nm to 5.1 nm) with the decrease in laser energy density. Compositional study by X-Ray Reflectivity (XRR) measurement is found to be in agreement with AFM results. Energy dispersive x-ray spectroscopy (EDS) measurements confirm the desired stoichiometry of the samples.

  5. The effect of intermolecular donor?acceptor energy transfer on emission anisotropy in uniaxially oriented polymer films

    NASA Astrophysics Data System (ADS)

    Sadownik, M.; Bojarski, Piotr

    2004-10-01

    Excitation energy transport between donors and acceptors is studied for uniaxially stretched and unstretched poly(vinyl) alcohol films. Donor emission anisotropy courses versus acceptor concentration as well as donor-acceptor emission anisotropy spectra occurred quite different in stretched and unstretched films. Upon donor excitation the total emission anisotropy rapidly decreases when passing from the donor to the acceptor fluorescence band in disordered systems. However, such a pronounced effect has not been found in partly ordered films. Donors and acceptors exhibit highly preferential mutual orientation in strongly ordered films resulting in the preservation of acceptor emission anisotropy.

  6. A study of the orientation and energy partition of three-jet events in hadronic Z{sup 0} decays

    SciTech Connect

    The SLD Collaboration

    1995-07-01

    Using hadronic Z{sup 0} decays collected in the SLD experiment at SLAC we have measured the distributions of the jet energies in e{sup +}e{sup -}{yields} Z{sup 0}{yields} three-jet events of the three orientation angles of the event plane. We find that these distributions are well described by perturbative QCD incorporating vector gluons. We have also compared our data with models of scalar and tensor gluon production, and discuss limits on the relative contributions of these particles to three-jet production in e{sup +}e{sup -} annihilation.

  7. 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

  8. Object-oriented design and implementation of CFDLab: a computer-assisted learning tool for fluid dynamics using dual reciprocity boundary element methodology

    NASA Astrophysics Data System (ADS)

    Friedrich, J.

    1999-08-01

    As lecturers, our main concern and goal is to develop more attractive and efficient ways of communicating up-to-date scientific knowledge to our students and facilitate an in-depth understanding of physical phenomena. Computer-based instruction is very promising to help both teachers and learners in their difficult task, which involves complex cognitive psychological processes. This complexity is reflected in high demands on the design and implementation methods used to create computer-assisted learning (CAL) programs. Due to their concepts, flexibility, maintainability and extended library resources, object-oriented modeling techniques are very suitable to produce this type of pedagogical tool. Computational fluid dynamics (CFD) enjoys not only a growing importance in today's research, but is also very powerful for teaching and learning fluid dynamics. For this purpose, an educational PC program for university level called 'CFDLab 1.1' for Windows™ was developed with an interactive graphical user interface (GUI) for multitasking and point-and-click operations. It uses the dual reciprocity boundary element method as a versatile numerical scheme, allowing to handle a variety of relevant governing equations in two dimensions on personal computers due to its simple pre- and postprocessing including 2D Laplace, Poisson, diffusion, transient convection-diffusion.

  9. 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.

  10. 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)

  11. Task-oriented training with computer gaming in people with rheumatoid arthritisor osteoarthritis of the hand: study protocol of a randomized controlled pilot trial

    PubMed Central

    2013-01-01

    Background Significant restriction in the ability to participate in home, work and community life results from pain, fatigue, joint damage, stiffness and reduced joint range of motion and muscle strength in people with rheumatoid arthritis or osteoarthritis of the hand. With modest evidence on the therapeutic effectiveness of conventional hand exercises, a task-oriented training program via real life object manipulations has been developed for people with arthritis. An innovative, computer-based gaming platform that allows a broad range of common objects to be seamlessly transformed into therapeutic input devices through instrumentation with a motion-sense mouse has also been designed. Personalized objects are selected to target specific training goals such as graded finger mobility, strength, endurance or fine/gross dexterous functions. The movements and object manipulation tasks that replicate common situations in everyday living will then be used to control and play any computer game, making practice challenging and engaging. Methods/Design The ongoing study is a 6-week, single-center, parallel-group, equally allocated and assessor-blinded pilot randomized controlled trial. Thirty people with rheumatoid arthritis or osteoarthritis affecting the hand will be randomized to receive either conventional hand exercises or the task-oriented training. The purpose is to determine a preliminary estimation of therapeutic effectiveness and feasibility of the task-oriented training program. Performance based and self-reported hand function, and exercise compliance are the study outcomes. Changes in outcomes (pre to post intervention) within each group will be assessed by paired Student t test or Wilcoxon signed-rank test and between groups (control versus experimental) post intervention using unpaired Student t test or Mann–Whitney U test. Discussion The study findings will inform decisions on the feasibility, safety and completion rate and will also provide preliminary

  12. 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.

  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. 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.

  15. 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). PMID:27193070

  16. 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.

  17. Bessel Fourier Orientation Reconstruction (BFOR): an analytical diffusion propagator reconstruction for hybrid diffusion imaging and computation of q-space indices.

    PubMed

    Hosseinbor, A Pasha; Chung, Moo K; Wu, Yu-Chien; Alexander, Andrew L

    2013-01-01

    The ensemble average propagator (EAP) describes the 3D average diffusion process of water molecules, capturing both its radial and angular contents. The EAP can thus provide richer information about complex tissue microstructure properties than the orientation distribution function (ODF), an angular feature of the EAP. Recently, several analytical EAP reconstruction schemes for multiple q-shell acquisitions have been proposed, such as diffusion propagator imaging (DPI) and spherical polar Fourier imaging (SPFI). In this study, a new analytical EAP reconstruction method is proposed, called Bessel Fourier Orientation Reconstruction (BFOR), whose solution is based on heat equation estimation of the diffusion signal for each shell acquisition, and is validated on both synthetic and real datasets. A significant portion of the paper is dedicated to comparing BFOR, SPFI, and DPI using hybrid, non-Cartesian sampling for multiple b-value acquisitions. Ways to mitigate the effects of Gibbs ringing on EAP reconstruction are also explored. In addition to analytical EAP reconstruction, the aforementioned modeling bases can be used to obtain rotationally invariant q-space indices of potential clinical value, an avenue which has not yet been thoroughly explored. Three such measures are computed: zero-displacement probability (Po), mean squared displacement (MSD), and generalized fractional anisotropy (GFA).

  18. Bessel Fourier Orientation Reconstruction (BFOR): An Analytical Diffusion Propagator Reconstruction for Hybrid Diffusion Imaging and Computation of q-Space Indices

    PubMed Central

    Hosseinbor, A. Pasha; Chung, Moo K.; Wu, Yu-Chien; Alexander, Andrew L.

    2012-01-01

    The ensemble average propagator (EAP) describes the 3D average diffusion process of water molecules, capturing both its radial and angular contents. The EAP can thus provide richer information about complex tissue microstructure properties than the orientation distribution function (ODF), an angular feature of the EAP. Recently, several analytical EAP reconstruction schemes for multiple q-shell acquisitions have been proposed, such as diffusion propagator imaging (DPI) and spherical polar Fourier imaging (SPFI). In this study, a new analytical EAP reconstruction method is proposed, called Bessel Fourier orientation reconstruction (BFOR), whose solution is based on heat equation estimation of the diffusion signal for each shell acquisition, and is validated on both synthetic and real datasets. A significant portion of the paper is dedicated to comparing BFOR, SPFI, and DPI using hybrid, non-Cartesian sampling for multiple b-value acquisitions. Ways to mitigate the effects of Gibbs ringing on EAP reconstruction are also explored. In addition to analytical EAP reconstruction, the aforementioned modeling bases can be used to obtain rotationally invariant q-space indices of potential clinical value, an avenue which has not yet been thoroughly explored. Three such measures are computed: zero-displacement probability (Po), mean squared displacement (MSD), and generalized fractional anisotropy (GFA). PMID:22963853

  19. Excitation energy migration between elongated fluorophores in uniaxially oriented polyvinyl alcohol films

    NASA Astrophysics Data System (ADS)

    Bojarski, P.; Gryczyński, I.; Kułak, L.; Synak, A.; Barnett, A.

    2006-11-01

    Nonradiative multistep energy migration is studied for 3,3'-diethylthiacarbocyanine iodide (DTCI) in uniaxially stretched and unstretched poly(vinyl alcohol) films. The results of fluorescence anisotropy decay measurements were found to be extremely different for unstretched and (stretched) systems. For disordered systems, fast depolarization was observed due to effective energy migration between randomly distributed fluorophores. However, for partly ordered systems, much slower depolarization was found as a result of preferential angular distribution of transition dipole moments of identical fluorophores. These results and properties of energy transport in uniaxially stretched polymer films are analyzed using the technique of Monte-Carlo simulation.

  20. 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.

  1. Comparative Validity and Reproducibility Study of Various Landmark-Oriented Reference Planes in 3-Dimensional Computed Tomographic Analysis for Patients Receiving Orthognathic Surgery

    PubMed Central

    Lin, Hsiu-Hsia; Chuang, Ya-Fang; Weng, Jing-Ling; Lo, Lun-Jou

    2015-01-01

    Background Three-dimensional computed tomographic imaging has become popular in clinical evaluation, treatment planning, surgical simulation, and outcome assessment for maxillofacial intervention. The purposes of this study were to investigate whether there is any correlation among landmark-based horizontal reference planes and to validate the reproducibility and reliability of landmark identification. Materials and Methods Preoperative and postoperative cone-beam computed tomographic images of patients who had undergone orthognathic surgery were collected. Landmark-oriented reference planes including the Frankfort horizontal plane (FHP) and the lateral semicircular canal plane (LSP) were established. Four FHPs were defined by selecting 3 points from the orbitale, porion, or midpoint of paired points. The LSP passed through both the lateral semicircular canal points and nasion. The distances between the maxillary or mandibular teeth and the reference planes were measured, and the differences between the 2 sides were calculated and compared. The precision in locating the landmarks was evaluated by performing repeated tests, and the intraobserver reproducibility and interobserver reliability were assessed. Results A total of 30 patients with facial deformity and malocclusion—10 patients with facial symmetry, 10 patients with facial asymmetry, and 10 patients with cleft lip and palate—were recruited. Comparing the differences among the 5 reference planes showed no statistically significant difference among all patient groups. Regarding intraobserver reproducibility, the mean differences in the 3 coordinates varied from 0 to 0.35 mm, with correlation coefficients between 0.96 and 1.0, showing high correlation between repeated tests. Regarding interobserver reliability, the mean differences among the 3 coordinates varied from 0 to 0.47 mm, with correlation coefficients between 0.88 and 1.0, exhibiting high correlation between the different examiners. Conclusions The

  2. 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.

  3. 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.

  4. 1988 International Conference on Computer Processing of Chinese and Oriental Languages, Toronto, Canada, Aug. 29-Sept. 1, 1988, Proceedings

    SciTech Connect

    Not Available

    1988-01-01

    Papers on the technologies and applications in computer processing of Chinese and East Asian languages are presented, including papers on character recognition, input and output, natural language, and speech recognition and intelligent systems. Specific topics include a Chinese expert system tool for meteorological forecasting, keyboard designs for Chinese character entry, fuzzy recognition of characters, methods for on-line handwritten character recognition, Chinese word processing programs, electronic dictionaries, Japanese and Chinese text generation, and methods for Mandarin syllable and consonant recognition. Additional topics include classification of Chinese characters by radicals, Japanese document readers, character recognition by stroke order codes, clustering of machine-printed characters, Chinese language indexing systems, a neural network approach for Chinese information retrieval, writing tools for Japanese documents on a PC, speech recognition of Cantonese, and a data base retrieval system for technical periodicals.

  5. OpenGeoSys: Performance-Oriented Computational Methods for Numerical Modeling of Flow in Large Hydrogeological Systems

    NASA Astrophysics Data System (ADS)

    Naumov, D.; Fischer, T.; Böttcher, N.; Watanabe, N.; Walther, M.; Rink, K.; Bilke, L.; Shao, H.; Kolditz, O.

    2014-12-01

    OpenGeoSys (OGS) is a scientific open source code for numerical simulation of thermo-hydro-mechanical-chemical processes in porous and fractured media. Its basic concept is to provide a flexible numerical framework for solving multi-field problems for applications in geoscience and hydrology as e.g. for CO2 storage applications, geothermal power plant forecast simulation, salt water intrusion, water resources management, etc. Advances in computational mathematics have revolutionized the variety and nature of the problems that can be addressed by environmental scientists and engineers nowadays and an intensive code development in the last years enables in the meantime the solutions of much larger numerical problems and applications. However, solving environmental processes along the water cycle at large scales, like for complete catchment or reservoirs, stays computationally still a challenging task. Therefore, we started a new OGS code development with focus on execution speed and parallelization. In the new version, a local data structure concept improves the instruction and data cache performance by a tight bundling of data with an element-wise numerical integration loop. Dedicated analysis methods enable the investigation of memory-access patterns in the local and global assembler routines, which leads to further data structure optimization for an additional performance gain. The concept is presented together with a technical code analysis of the recent development and a large case study including transient flow simulation in the unsaturated / saturated zone of the Thuringian Syncline, Germany. The analysis is performed on a high-resolution mesh (up to 50M elements) with embedded fault structures.

  6. 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.

  7. Energy Efficient Biomolecular Simulations with FPGA-based Reconfigurable Computing

    SciTech Connect

    Hampton, Scott S; Agarwal, Pratul K

    2010-05-01

    Reconfigurable computing (RC) is being investigated as a hardware solution for improving time-to-solution for biomolecular simulations. A number of popular molecular dynamics (MD) codes are used to study various aspects of biomolecules. These codes are now capable of simulating nanosecond time-scale trajectories per day on conventional microprocessor-based hardware, but biomolecular processes often occur at the microsecond time-scale or longer. A wide gap exists between the desired and achievable simulation capability; therefore, there is considerable interest in alternative algorithms and hardware for improving the time-to-solution of MD codes. The fine-grain parallelism provided by Field Programmable Gate Arrays (FPGA) combined with their low power consumption make them an attractive solution for improving the performance of MD simulations. In this work, we use an FPGA-based coprocessor to accelerate the compute-intensive calculations of LAMMPS, a popular MD code, achieving up to 5.5 fold speed-up on the non-bonded force computations of the particle mesh Ewald method and up to 2.2 fold speed-up in overall time-to-solution, and potentially an increase by a factor of 9 in power-performance efficiencies for the pair-wise computations. The results presented here provide an example of the multi-faceted benefits to an application in a heterogeneous computing environment.

  8. Review of the Fusion Theory and Computing Program. Fusion Energy Sciences Advisory Committee (FESAC)

    SciTech Connect

    Antonsen, Thomas M.; Berry, Lee A.; Brown, Michael R.; Dahlburg, Jill P.; Davidson, Ronald C.; Greenwald, Martin; Hegna, Chris C.; McCurdy, William; Newman, David E.; Pellegrini, Claudio; Phillips, Cynthia K.; Post, Douglass E.; Rosenbluth, Marshall N.; Sheffield, John; Simonen, Thomas C.; Van Dam, James

    2001-08-01

    At the November 14-15, 2000, meeting of the Fusion Energy Sciences Advisory Committee, a Panel was set up to address questions about the Theory and Computing program, posed in a charge from the Office of Fusion Energy Sciences (see Appendix A). This area was of theory and computing/simulations had been considered in the FESAC Knoxville meeting of 1999 and in the deliberations of the Integrated Program Planning Activity (IPPA) in 2000. A National Research Council committee provided a detailed review of the scientific quality of the fusion energy sciences program, including theory and computing, in 2000.

  9. 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.

  10. Topology of surfaces for molecular Stark energy, alignment, and orientation generated by combined permanent and induced electric dipole interactions.

    PubMed

    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.

  11. 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…

  12. Three-dimensional cephalometry: a method for the identification and for the orientation of the skull after cone-bean computed tomographic scan.

    PubMed

    Frongia, Gianluigi; Bracco, Pietro; Piancino, Maria Grazia

    2013-05-01

    The aims of this work were (1) to describe a method to identify new skeletal landmarks useful to define the reference system to orient the skull in a new position after cone-bean computed tomographic scan and (2) to demonstrate the reliability of this new method.Ten orthognathic patients (5 male, 5 female; mean [SD] age, 18.9 [1.2] years) underwent the cone-bean computed tomographic scan before surgery. Seven 3-dimensional skeletal measurements derived from 4 skeletal point of construction (C) (right, left, and median orbital C, and sella C) have been used for this study. Reliability has been calculated using Pearson correlation coefficient tests.Intraobserver reliability was 0.9999 for operator A (T1-T2) and 0.9999 for operator B (T1-T2); interobserver reliability was 0.9999 between the first (T1-T1) measurement and 0.9999 between the second (T2-T2).The original method is able to reduce the variability of landmark identification due to the variability of the human anatomy and the influence of the human error in cephalometric analysis. The innovation of this new method is the real possibility to use the anatomical structures in a 3-dimensional way, enhancing the reliability of the reference points.

  13. Computing Ligand Field Potentials and Relative Energies of d Orbitals

    ERIC Educational Resources Information Center

    Krishnamurthy, R.; Schaap, Ward B.

    1969-01-01

    Presents a method for calculating the relative energies of d orbitals in various geometric configurations having coordination numbers 1 to 12. Discusses the changes in orbital degeneracies and energies due to symmetry differences. Shows that the addivity principle of Dq values gives results identical to the complete perturbation treatment. Also…

  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

    2015-05-01

    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. PMID:25956125

  15. Orientation-dependent stored energies in hot deformed Al-2.5%Mg and their influence on recrystallization

    SciTech Connect

    Guiglionda, G.; Borbely, A.; Driver, J.H

    2004-07-12

    The dislocation densities in individual texture components of a hot, plane strain compressed, Al-2.5%Mg alloy have been determined by high resolution X-ray diffraction using recent methods for peak broadening interpretation. After deformation at 400 deg. C and strains up to 1.5 dislocation densities range from 2 to 20 x 10{sup 13} m{sup -2}. Both high energy synchrotron (European synchrotron radiation facility, ESRF) transmission peak analysis and standard reflection line analysis show that the S {l_brace}1 2 3{r_brace}<4 1 2> component develops significantly higher stored energies than the cube, brass {l_brace}0 1 1{r_brace}<2 1 1> and Goss {l_brace}0 1 1{r_brace}<1 0 0> components. After subsequent annealing to partial recrystallization, EBSD orientation maps over large areas demonstrate that the high energy S component is preferentially consumed by recrystallization. It is also shown that the development of the cube recrystallization texture is due to a nucleation frequency advantage, function of the applied strain.

  16. 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.

  17. 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.

  18. Communication maps computed for homodimeric hemoglobin: computational study of water-mediated energy transport in proteins.

    PubMed

    Gnanasekaran, Ramachandran; Agbo, Johnson K; Leitner, David M

    2011-08-14

    Frequency-resolved communication maps provide a coarse-grained picture of energy transport in nanoscale systems. We calculate communication maps for homodimeric hemoglobin from Scapharca inaequivalvis and sample them to elucidate energy transfer pathways between the binding sites and other parts of the protein with focus on the role of the cluster of water molecules at the interface between the globules. We complement analysis of communication maps with molecular simulations of energy flow. Both approaches reveal that excess energy in one heme flows mainly to regions of the interface where early hydrogen bond rearrangements occur in the allosteric transition. In particular, energy is carried disproportionately by the water molecules, consistent with the larger thermal conductivity of water compared to proteins.

  19. Energy and mass flow computation in biomass computation in biomass combustion systems

    SciTech Connect

    Payne, F.A.

    1984-09-01

    A computational technique which utilizes biomass ultimate analysis, gross heat of combustion from a bomb calorimeter, and moisture content was developed for balancing an empirical chemical equation and calculating the combustion temperature and exhaust composition. A single equation for relating the net heat of combustion of a biomass to moisture content was developed. A sample calculation is presented. 7 references.

  20. Computational modelling of left-ventricular diastolic mechanics: effect of fibre orientation and right-ventricle topology.

    PubMed

    Palit, Arnab; Bhudia, Sunil K; Arvanitis, Theodoros N; Turley, Glen A; Williams, Mark A

    2015-02-26

    Majority of heart failure patients who suffer from diastolic dysfunction retain normal systolic pump action. The dysfunction remodels the myocardial fibre structure of left-ventricle (LV), changing its regular diastolic behaviour. Existing LV diastolic models ignored the effects of right-ventricular (RV) deformation, resulting in inaccurate strain analysis of LV wall during diastole. This paper, for the first time, proposes a numerical approach to investigate the effect of fibre-angle distribution and RV deformation on LV diastolic mechanics. A finite element modelling of LV passive inflation was carried out, using structure-based orthotropic constitutive law. Rule-based fibre architecture was assigned on a bi-ventricular (BV) geometry constructed from non-invasive imaging of human heart. The effect of RV deformation on LV diastolic mechanics was investigated by comparing the results predicted by BV and single LV model constructed from the same image data. Results indicated an important influence of RV deformation which led to additional LV passive inflation and increase of average fibre and sheet stress-strain in LV wall during diastole. Sensitivity of LV passive mechanics to the changes in the fibre distribution was also examined. The study revealed that LV diastolic volume increased when fibres were aligned more towards LV longitudinal axis. Changes in fibre angle distribution significantly altered fibre stress-strain distribution of LV wall. The simulation results strongly suggest that patient-specific fibre structure and RV deformation play very important roles in LV diastolic mechanics and should be accounted for in computational modelling for improved understanding of the LV mechanics under normal and pathological conditions.

  1. 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.

  2. High Energy Physics Computer Networking: Report of the HEPNET Review Committee

    SciTech Connect

    Not Available

    1988-06-01

    This paper discusses the computer networks available to high energy physics facilities for transmission of data. Topics covered in this paper are: Existing and planned networks and HEPNET requirements. (LSP)

  3. 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: ...

  4. 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.

  5. 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.

  6. Solving difficult problems creatively: a role for energy optimised deterministic/stochastic hybrid computing.

    PubMed

    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

  7. 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

  8. 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. PMID:27127208

  9. Computation of hyperfine energies of hydrogen, deuterium and tritium quantum dots

    NASA Astrophysics Data System (ADS)

    Çakır, Bekir; Özmen, Ayhan; Yakar, Yusuf

    2016-01-01

    The hyperfine energies and hyperfine constants of the ground and excited states of hydrogen, deuterium and tritium quantum dots(QDs) are calculated. Quantum genetic algorithm (QGA) and Hartree-Fock-Roothaan (HFR) methods are employed to calculate the unperturbed wave functions and energy eigenvalues. The results show that in the medium and strong confinement regions the hyperfine energy and hyperfine constant are strongly affected by dot radius, impurity charge, electron spin orientation, impurity spin and impurity magnetic moment. Besides, in all dot radii, the hyperfine splitting and hyperfine constant of the confined hydrogen and tritium atoms are approximately equivalent to each other and they are greater than the confined deuterium atom.

  10. 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

  11. 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.

  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. 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.

  14. High order reflectivity of highly oriented pyrolytic graphite crystals for x-ray energies up to 22 keV

    SciTech Connect

    Doeppner, T.; Neumayer, P.; Landen, O. L.; Glenzer, S. H.; Girard, F.; Kugland, N. L.; Niemann, C.

    2008-10-15

    We used Kr K{alpha} (12.6 keV), Zr K{alpha} (15.7 keV), and Ag K{alpha} (22.2 keV) x-rays, produced by petawatt-class laser pulses, to measure the integrated crystal reflectivity R{sub int} of flat highly oriented pyrolytic graphite (HOPG) up to the fifth order. The maximum R{sub int} was observed in first order (3.7 mrad at 12.6 keV), decreasing by a factor of 3-5 for every successive order, and dropping by a factor of 2-2.5 at 22.2 keV. The current study indicates that HOPG crystals are suitable for measuring scattering signals from high energy x-ray sources (E{>=}20 keV). These energies are required to penetrate through the high density plasma conditions encountered in inertial confinement fusion capsule implosions on the National Ignition Facility.

  15. 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…

  16. A Cross-Cultural Study of the Effect of a Graph-Oriented Computer-Assisted Project-Based Learning Environment on Middle School Students' Science Knowledge and Argumentation Skills

    ERIC Educational Resources Information Center

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

    2016-01-01

    The purpose of this mixed-methods study was to explore how seventh graders in a suburban school in the United States and sixth graders in an urban school in Taiwan developed argumentation skills and science knowledge in a project-based learning environment that incorporated a graph-oriented, computer-assisted application (GOCAA). A total of 42…

  17. 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.

  18. 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.

  19. 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…

  20. Computed rotational rainbows from realistic potential energy surfaces

    SciTech Connect

    Gianturco, F.A.; Palma, A.

    1985-08-01

    The quantal IOS approximation in here employed to study interference structures in the rotationally inelastic, state-to-state differential cross sections for polar diatomic targets (LiH, FH, and CO) interacting with He atoms. Quite realistic expressions are used to describe the relevant potential energy surfaces (PES) which were taken from previous works that tested them against accurate experimental findings for total and partial differential cross sections. Specific features like short-range anisotropy and well depth, long-range attractive regions and overall range of action for each potential employed are analyzed and discussed in relation to their influence on rotational rainbows appearance and on the possible observation of cross section extrema in rotational energy distributions.

  1. Orientation dependant charge transfer at fullerene/Zn-phthalocyanine (C60/ZnPc) interface: Implications for energy level alignment and photovoltaic properties

    NASA Astrophysics Data System (ADS)

    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 (VOC). 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 VOC.

  2. Computing magnetic energy and helicity fluxes from series of magnetograms .

    NASA Astrophysics Data System (ADS)

    Démoulin, P.; Pariat, E.

    Magnetic energy and helicity fluxes can now be derived from measurements of the photospheric magnetic and velocity fields. We show that only photospheric flux-tube motions are needed to estimate the full fluxes. The derived maps of flux densities permit to localize where energy and helicity input occurs in active regions (ARs). The precision of the energy flux density is dominantly limited by the precision obtained on the transverse component of the magnetic field. On the contrary, the helicity flux density requires only the measurement of the vertical component of the magnetic field. Previously, the magnetic helicity maps were strongly affected by a false definition of the helicity flux density involving the magnetic vector potential. Applied to observations, this approach introduces important fake polarities. We define a better helicity flux density; it reduces the fake polarities by more than an order of magnitude. The spatial distribution of helicity injected into the studied ARs is much more coherent than previously thought, and presents a dominant sign in each AR. Finally, the correct helicity flux density could be derived from magnetograms if coronal connectivities are known.

  3. 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.

  4. Development of a Learning-Oriented Computer Assisted Instruction Designed to Improve Skills in the Clinical Assessment of the Nutritional Status: A Pilot Evaluation

    PubMed Central

    García de Diego, Laura; Cuervo, Marta; Martínez, J. Alfredo

    2015-01-01

    Computer assisted instruction (CAI) is an effective tool for evaluating and training students and professionals. In this article we will present a learning-oriented CAI, which has been developed for students and health professionals to acquire and retain new knowledge through the practice. A two-phase pilot evaluation was conducted, involving 8 nutrition experts and 30 postgraduate students, respectively. In each training session, the software developed guides users in the integral evaluation of a patient’s nutritional status and helps them to implement actions. The program includes into the format clinical tools, which can be used to recognize possible patient’s needs, to improve the clinical reasoning and to develop professional skills. Among them are assessment questionnaires and evaluation criteria, cardiovascular risk charts, clinical guidelines and photographs of various diseases. This CAI is a complete software package easy to use and versatile, aimed at clinical specialists, medical staff, scientists, educators and clinical students, which can be used as a learning tool. This application constitutes an advanced method for students and health professionals to accomplish nutritional assessments combining theoretical and empirical issues, which can be implemented in their academic curriculum. PMID:25978456

  5. Population genetic structure and approximate Bayesian computation analyses reveal the southern origin and northward dispersal of the oriental fruit moth Grapholita molesta (Lepidoptera: Tortricidae) in its native range.

    PubMed

    Wei, Shu-Jun; Cao, Li-Jun; Gong, Ya-Jun; Shi, Bao-Cai; Wang, Su; Zhang, Fan; Guo, Xiao-Jun; Wang, Yuan-Min; Chen, Xue-Xin

    2015-08-01

    The oriental fruit moth (OFM) Grapholita molesta is one of the most destructive orchard pests. Assumed to be native to China, the moth is now distributed throughout the world. However, the evolutionary history of this moth in its native range remains unknown. In this study, we explored the population genetic structure, dispersal routes and demographic history of the OFM in China and South Korea based on mitochondrial genes and microsatellite loci. The Mantel test indicated a significant correlation between genetic distance and geographical distance in the populations. Bayesian analysis of population genetic structure (baps) identified four nested clusters, while the geneland analysis inferred five genetic groups with spatial discontinuities. Based on the approximate Bayesian computation approach, we found that the OFM was originated from southern China near the Shilin area of Yunnan Province. The early divergence and dispersal of this moth was dated to the Penultimate glaciation of Pleistocene. Further dispersal from southern to northern region of China occurred before the last glacial maximum, while the expansion of population size in the derived populations in northern region of China occurred after the last glacial maximum. Our results indicated that the current distribution and structure of the OFM were complicatedly influenced by climatic and geological events and human activities of cultivation and wide dissemination of peach in ancient China. We provide an example on revealing the origin and dispersal history of an agricultural pest insect in its native range as well as the underlying factors.

  6. Development of a learning-oriented computer assisted instruction designed to improve skills in the clinical assessment of the nutritional status: a pilot evaluation.

    PubMed

    García de Diego, Laura; Cuervo, Marta; Martínez, J Alfredo

    2015-01-01

    Computer assisted instruction (CAI) is an effective tool for evaluating and training students and professionals. In this article we will present a learning-oriented CAI, which has been developed for students and health professionals to acquire and retain new knowledge through the practice. A two-phase pilot evaluation was conducted, involving 8 nutrition experts and 30 postgraduate students, respectively. In each training session, the software developed guides users in the integral evaluation of a patient's nutritional status and helps them to implement actions. The program includes into the format clinical tools, which can be used to recognize possible patient's needs, to improve the clinical reasoning and to develop professional skills. Among them are assessment questionnaires and evaluation criteria, cardiovascular risk charts, clinical guidelines and photographs of various diseases. This CAI is a complete software package easy to use and versatile, aimed at clinical specialists, medical staff, scientists, educators and clinical students, which can be used as a learning tool. This application constitutes an advanced method for students and health professionals to accomplish nutritional assessments combining theoretical and empirical issues, which can be implemented in their academic curriculum.

  7. 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

  8. Ab Initio Computation of the Energies of Circular Quantum Dots

    SciTech Connect

    Lohne, M. Pedersen; Hagen, Gaute; Hjorth-Jensen, M.; Kvaal, S.; Pederiva, F.

    2011-01-01

    We perform coupled-cluster and diffusion Monte Carlo calculations of the energies of circular quantum dots up to 20 electrons. The coupled-cluster calculations include triples corrections and a renormalized Coulomb interaction defined for a given number of low-lying oscillator shells. Using such a renormalized Coulomb interaction brings the coupled-cluster calculations with triples correlations in excellent agreement with the diffusion Monte Carlo calculations. This opens up perspectives for doing ab initio calculations for much larger systems of electrons.

  9. 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.

  10. Impact of office productivity cloud computing on energy consumption and greenhouse gas emissions.

    PubMed

    Williams, Daniel R; Tang, Yinshan

    2013-05-01

    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.

  11. Theoretical studies of potential energy surfaces and computational methods.

    SciTech Connect

    Shepard, R.

    2006-01-01

    This project involves the development, implementation, and application of theoretical methods for the calculation and characterization of potential energy surfaces (PES) involving molecular species that occur in hydrocarbon combustion. These potential energy surfaces require an accurate and balanced treatment of reactants, intermediates, and products. Most of our work focuses on 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 molecular 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.

  12. 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.

  13. 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.

  14. Computation of methodology-independent ionic solvation free energies from molecular simulations. I. The electrostatic potential in molecular liquids

    NASA Astrophysics Data System (ADS)

    Kastenholz, M. A.; Hünenberger, Philippe H.

    2006-03-01

    The computation of ionic solvation free energies from atomistic simulations is a surprisingly difficult problem that has found no satisfactory solution for more than 15years. The reason is that the charging free energies evaluated from such simulations are affected by very large errors. One of these is related to the choice of a specific convention for summing up the contributions of solvent charges to the electrostatic potential in the ionic cavity, namely, on the basis of point charges within entire solvent molecules (M scheme) or on the basis of individual point charges (P scheme). The use of an inappropriate convention may lead to a charge-independent offset in the calculated potential, which depends on the details of the summation scheme, on the quadrupole-moment trace of the solvent molecule, and on the approximate form used to represent electrostatic interactions in the system. However, whether the M or P scheme (if any) represents the appropriate convention is still a matter of on-going debate. The goal of the present article is to settle this long-standing controversy by carefully analyzing (both analytically and numerically) the properties of the electrostatic potential in molecular liquids (and inside cavities within them). Restricting the discussion to real liquids of "spherical" solvent molecules (represented by a classical solvent model with a single van der Waals interaction site), it is concluded that (i) for Coulombic (or straight-cutoff truncated) electrostatic interactions, the M scheme is the appropriate way of calculating the electrostatic potential; (ii) for non-Coulombic interactions deriving from a continuously differentiable function, both M and P schemes generally deliver an incorrect result (for which an analytical correction must be applied); and (iii) finite-temperature effects, including intermolecular orientation correlations and a preferential orientational structure in the neighborhood of a liquid-vacuum interface, must be taken

  15. 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. PMID:27586913

  16. Reverse energy partitioning—An efficient algorithm for computing the density of states, partition functions, and free energy of solids

    NASA Astrophysics Data System (ADS)

    Do, Hainam; Wheatley, Richard J.

    2016-08-01

    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.

  17. Computing the free energy of molecular solids by the Einstein molecule approach: Ices XIII and XIV, hard-dumbbells and a patchy model of proteins

    NASA Astrophysics Data System (ADS)

    Noya, E. G.; Conde, M. M.; Vega, C.

    2008-09-01

    The recently proposed Einstein molecule approach is extended to compute the free energy of molecular solids. This method is a variant of the Einstein crystal method of Frenkel and Ladd [J. Chem. Phys. 81, 3188 (1984)]. In order to show its applicability, we have computed the free energy of a hard-dumbbell solid, of two recently discovered solid phases of water, namely, ice XIII and ice XIV, where the interactions between water molecules are described by the rigid nonpolarizable TIP4P/2005 model potential, and of several solid phases that are thermodynamically stable for an anisotropic patchy model with octahedral symmetry which mimics proteins. Our calculations show that both the Einstein crystal method and the Einstein molecule approach yield the same results within statistical uncertainty. In addition, we have studied in detail some subtle issues concerning the calculation of the free energy of molecular solids. First, for solids with noncubic symmetry, we have studied the effect of the shape of the simulation box on the free energy. Our results show that the equilibrium shape of the simulation box must be used to compute the free energy in order to avoid the appearance of artificial stress in the system that will result in an increase in the free energy. In complex solids, such as the solid phases of water, another difficulty is related to the choice of the reference structure. As in some cases there is no obvious orientation of the molecules; it is not clear how to generate the reference structure. Our results will show that, as long as the structure is not too far from the equilibrium structure, the calculated free energy is invariant to the reference structure used in the free energy calculations. Finally, the strong size dependence of the free energy of solids is also studied.

  18. Ermod: fast and versatile computation software for solvation free energy with approximate theory of solutions.

    PubMed

    Sakuraba, Shun; Matubayasi, Nobuyuki

    2014-08-01

    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.

  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. 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. PMID:24110602

  1. Structural Models of Zebrafish (Danio rerio) NOD1 and NOD2 NACHT Domains Suggest Differential ATP Binding Orientations: Insights from Computational Modeling, Docking and Molecular Dynamics Simulations

    PubMed Central

    Maharana, Jitendra; Sahoo, Bikash Ranjan; Bej, Aritra; Sahoo, Jyoti Ranjan; Dehury, Budheswar; Patra, Mahesh Chandra; Martha, Sushma Rani; Balabantray, Sucharita; Pradhan, Sukanta Kumar; Behera, Bijay Kumar

    2015-01-01

    Nucleotide-binding oligomerization domain-containing protein 1 (NOD1) and NOD2 are cytosolic pattern recognition receptors playing pivotal roles in innate immune signaling. NOD1 and NOD2 recognize bacterial peptidoglycan derivatives iE-DAP and MDP, respectively and undergoes conformational alternation and ATP-dependent self-oligomerization of NACHT domain followed by downstream signaling. Lack of structural adequacy of NACHT domain confines our understanding about the NOD-mediated signaling mechanism. Here, we predicted the structure of NACHT domain of both NOD1 and NOD2 from model organism zebrafish (Danio rerio) using computational methods. Our study highlighted the differential ATP binding modes in NOD1 and NOD2. In NOD1, γ-phosphate of ATP faced toward the central nucleotide binding cavity like NLRC4, whereas in NOD2 the cavity was occupied by adenine moiety. The conserved ‘Lysine’ at Walker A formed hydrogen bonds (H-bonds) and Aspartic acid (Walker B) formed electrostatic interaction with ATP. At Sensor 1, Arg328 of NOD1 exhibited an H-bond with ATP, whereas corresponding Arg404 of NOD2 did not. ‘Proline’ of GxP motif (Pro386 of NOD1 and Pro464 of NOD2) interacted with adenine moiety and His511 at Sensor 2 of NOD1 interacted with γ-phosphate group of ATP. In contrast, His579 of NOD2 interacted with the adenine moiety having a relatively inverted orientation. Our findings are well supplemented with the molecular interaction of ATP with NLRC4, and consistent with mutagenesis data reported for human, which indicates evolutionary shared NOD signaling mechanism. Together, this study provides novel insights into ATP binding mechanism, and highlights the differential ATP binding modes in zebrafish NOD1 and NOD2. PMID:25811192

  2. 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.

  3. 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.

  4. 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.

  5. 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.

  6. Energy consumption in personal computer attached laser printers: Past, present, future

    SciTech Connect

    Green, T.

    1995-12-01

    Personal computer (PC) printers have been criticized in recent years for their energy consumption, with criticism especially targeted at laser printers. The popular view, largely correct, has been that inkjet printers were energy-efficient, while lasers were power {open_quotes}hogs.{close_quotes} it will be shown, however, that laser printer energy consumption has dramatically improved in the last few years, thanks largely to prompting by the U.S. Environmental Protection Agency`s (EPA`s) Energy Star program. Two years ago laser printers idled drawing 70 to 100 W; most now idle drawing 5 to 30 W. The inkjet printer`s energy efficiency has been widely publicized, so it will be used as a benchmark throughout this paper. When idle, an inkjet printer draws 5 to 10 W. Some laser printers` total energy consumption has now dropped to a level such that their energy consumption, for similar performance machines, now approaches that of inkjet printers.

  7. 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

    2015-06-01

    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 implicit/explicit thermodynamic cycle.

  8. 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.

  9. 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. PMID:25833794

  10. 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.

  11. 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.

  12. Orientability and Diffusion Maps

    PubMed Central

    Singer, Amit; Wu, Hau-tieng

    2010-01-01

    One of the main objectives in the analysis of a high dimensional large data set is to learn its geometric and topological structure. Even though the data itself is parameterized as a point cloud in a high dimensional ambient space ℝp, the correlation between parameters often suggests the “manifold assumption” that the data points are distributed on (or near) a low dimensional Riemannian manifold ℳd embedded in ℝp, with d ≪ p. We introduce an algorithm that determines the orientability of the intrinsic manifold given a sufficiently large number of sampled data points. If the manifold is orientable, then our algorithm also provides an alternative procedure for computing the eigenfunctions of the Laplacian that are important in the diffusion map framework for reducing the dimensionality of the data. If the manifold is non-orientable, then we provide a modified diffusion mapping of its orientable double covering. PMID:21765628

  13. Whose Orientations?

    ERIC Educational Resources Information Center

    Gutoff, Joshua

    2010-01-01

    This article presents the author's response to Jon A. Levisohn's article entitled "A Menu of Orientations in the Teaching of Rabbinic Literature." While the "menu" Levisohn describes in his groundbreaking work on orientations to the teaching of rabbinic texts will almost certainly be refined over time, even as it stands this article should be of…

  14. Orientation-dependent energy level alignment and film growth of 2,7-diocty[1]benzothieno[3,2-b]benzothiophene (C8-BTBT) on HOPG.

    PubMed

    Lyu, Lu; Niu, Dongmei; Xie, Haipeng; Cao, Ningtong; Zhang, Hong; Zhang, Yuhe; Liu, Peng; Gao, Yongli

    2016-01-21

    Combining ultraviolet photoemission spectroscopy, X-ray photoemission spectroscopy, atomic force microscopy, and X-ray diffraction measurements, we performed a systematic investigation on the correlation of energy level alignment, film growth, and molecular orientation of 2,7-diocty[1]benzothieno[3,2-b]benzothiophene (C8-BTBT) on highly oriented pyrolytic graphite. The molecules lie down in the first layer and then stand up from the second layer. The ionization potential shows a sharp decrease from the lying down region to the standing up region. When C8-BTBT molecules start standing up, unconventional energy level band-bending-like shifts are observed as the film thickness increases. These shifts are ascribed to gradual decreasing of the molecular tilt angle about the substrate normal with the increasing film thickness.

  15. Orientation-dependent energy level alignment and film growth of 2,7-diocty[1]benzothieno[3,2-b]benzothiophene (C8-BTBT) on HOPG

    NASA Astrophysics Data System (ADS)

    Lyu, Lu; Niu, Dongmei; Xie, Haipeng; Cao, Ningtong; Zhang, Hong; Zhang, Yuhe; Liu, Peng; Gao, Yongli

    2016-01-01

    Combining ultraviolet photoemission spectroscopy, X-ray photoemission spectroscopy, atomic force microscopy, and X-ray diffraction measurements, we performed a systematic investigation on the correlation of energy level alignment, film growth, and molecular orientation of 2,7-diocty[1]benzothieno[3,2-b]benzothiophene (C8-BTBT) on highly oriented pyrolytic graphite. The molecules lie down in the first layer and then stand up from the second layer. The ionization potential shows a sharp decrease from the lying down region to the standing up region. When C8-BTBT molecules start standing up, unconventional energy level band-bending-like shifts are observed as the film thickness increases. These shifts are ascribed to gradual decreasing of the molecular tilt angle about the substrate normal with the increasing film thickness.

  16. 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.

  17. 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

  18. 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.

  19. Energy-efficient building design and operation: The role of computer technology

    SciTech Connect

    Brambley, M.R.

    1990-09-01

    Computer technology provides many opportunities to improve the energy performance of commercial buildings throughout the entire building life cycle. We are faced with developing those technologies to put the results of many years of buildings research into the hands of building owners, designers, and operators. This report discusses both the philosophical and technological aspect associated with this topic.

  20. 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…

  1. Experiments on exactly computing non-linear energy transfer rate in MASNUM-WAM

    NASA Astrophysics Data System (ADS)

    Jiang, Xingjie; Wang, Daolong; Gao, Dalu; Zhang, Tingting

    2016-07-01

    The Webb-Resio-Tracy (WRT) method for exact computation of the non-linear energy transfer rate was implemented in MASNUM-WAM, which is a third-generation wave model solving the discrete spectral balance equation. In this paper, we describe the transformation of the spectral space in the original WRT method. Four numerical procedures were developed in which the acceleration techniques in the original WRT method, such as geometric scaling, pre-calculating, and grid-searching, are all reorganized. A series of numerical experiments including two simulations based on real data were performed. The availability of such implementation in both serial and parallel versions of the wave model was proved, and a comparison of computation times showed that some of the developed procedures provided good efficacy. With exact computation of non-linear energy transfer, MASNUM-WAM now can be used to perform numerical experiments for research purposes, which augurs well for further developments of the model.

  2. General purpose computational tools for simulation and analysis of medium-energy backscattering spectra

    NASA Astrophysics Data System (ADS)

    Weller, Robert A.

    1999-06-01

    This paper describes a suite of computational tools for general-purpose ion-solid calculations, which has been implemented in the platform-independent computational environment Mathematica®. Although originally developed for medium energy work (beam energies < 300 keV), they are suitable for general, classical, non-relativistic calculations. Routines are available for stopping power, Rutherford and Lenz-Jensen (screened) cross sections, sputtering yields, small-angle multiple scattering, and back-scattering-spectrum simulation and analysis. Also included are a full range of supporting functions, as well as easily accessible atomic mass and other data on all the stable isotopes in the periodic table. The functions use common calling protocols, recognize elements and isotopes by symbolic names and, wherever possible, return symbolic results for symbolic inputs, thereby facilitating further computation. A new paradigm for the representation of backscattering spectra is introduced.

  3. 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

  4. 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.

  5. 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.

  6. 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.

  7. 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.

  8. 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. PMID:27498635

  9. 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.

  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. Outer Membrane Protein Folding and Topology from a Computational Transfer Free Energy Scale.

    PubMed

    Lin, Meishan; Gessmann, Dennis; Naveed, Hammad; Liang, Jie

    2016-03-01

    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.

  12. 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

  13. 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

  14. Energy Scaling Advantages of Resistive Memory Crossbar Based Computation and Its Application to Sparse Coding.

    PubMed

    Agarwal, Sapan; Quach, Tu-Thach; Parekh, Ojas; Hsia, Alexander H; DeBenedictis, Erik P; James, Conrad D; Marinella, Matthew J; Aimone, James B

    2015-01-01

    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

  15. Energy scaling advantages of resistive memory crossbar based computation and its application to sparse coding

    DOE PAGESBeta

    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-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

  16. Energy Scaling Advantages of Resistive Memory Crossbar Based Computation and Its Application to Sparse Coding.

    PubMed

    Agarwal, Sapan; Quach, Tu-Thach; Parekh, Ojas; Hsia, Alexander H; DeBenedictis, Erik P; James, Conrad D; Marinella, Matthew J; Aimone, James B

    2015-01-01

    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.

  17. 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

  18. Roles of deformation and orientation in heavy-ion collisions induced by light deformed nuclei at intermediate energy

    SciTech Connect

    Cao, X. G.; Zhang, G. Q.; Cai, X. Z.; Ma, Y. G.; Guo, W.; Chen, J. G.; Tian, W. D.; Fang, D. Q.; Wang, H. W.

    2010-06-15

    The reaction dynamics of axisymmetric deformed {sup 24}Mg+{sup 24}Mg collisions has been investigated systematically by an isospin-dependent quantum molecular dynamics model. It is found that different deformations and orientations result in apparently different properties of reaction dynamics. We reveal that some observables such as nuclear stopping power (R), multiplicity of fragments, and elliptic flow are very sensitive to the initial deformations and orientations. There exists an eccentricity scaling of elliptic flow in central body-body collisions with different deformations. In addition, the tip-tip and body-body configurations turn out to be two extreme cases in central reaction dynamical process.

  19. Developing an orientation program.

    PubMed

    Edwards, K

    1999-01-01

    When the local area experienced tremendous growth and change, the radiology department at Maury Hospital in Columbia, Tennessee looked seriously at its orientation process in preparation for hiring additional personnel. It was an appropriate time for the department to review its orientation process and to develop a manual to serve as both a tool for supervisors and an ongoing reference for new employees. To gather information for the manual, supervisors were asked to identify information they considered vital for new employees to know concerning the daily operations of the department, its policies and procedures, the organizational structure of the hospital, and hospital and departmental computer systems. That information became the basis of the orientation manual, and provided an introduction to the hospital and radiology department; the structure of the organization; an overview of the radiology department; personnel information; operating procedures and computer systems; and various policies and procedures. With the manual complete, the radiology department concentrated on an orientation process that would meet the needs of supervisors who said they had trouble remembering the many details necessary to teach new employees. A pre-orientation checklist was developed, which contained the many details supervisors must handle between the time an employee is hired and arrives for work. The next step was the creation of a checklist for use by the supervisor during a new employee's first week on the job. A final step in the hospital's orientation program is to have each new employee evaluate the entire orientation process. That information is then used to update and revise the manual. PMID:10346648

  20. 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.

  1. Computing the universe: how large-scale simulations illuminate galaxies and dark energy

    NASA Astrophysics Data System (ADS)

    O'Shea, Brian

    2015-04-01

    High-performance and large-scale computing is absolutely to understanding astronomical objects such as stars, galaxies, and the cosmic web. This is because these are structures that operate on physical, temporal, and energy scales that cannot be reasonably approximated in the laboratory, and whose complexity and nonlinearity often defies analytic modeling. In this talk, I show how the growth of computing platforms over time has facilitated our understanding of astrophysical and cosmological phenomena, focusing primarily on galaxies and large-scale structure in the Universe.

  2. Energy-discriminating K-edge x-ray computed tomography system

    NASA Astrophysics Data System (ADS)

    Watanabe, Manabu; Sato, Eiichi; Abderyim, Purkhet; Matsukiyo, Hiroshi; Osawa, Akihiro; Enomoto, Toshiyuki; Nagao, Jiro; Nomiya, Seiichiro; Hitomi, Keitaro; Ogawa, Akira; Sato, Shigehiro; Ichimaru, Toshio

    2008-08-01

    An energy-discriminating K-edge x-ray Computed Tomography (CT) system is useful for increasing contrast resolution of a target region and for diagnosing cancers utilizing a drug delivery system. The CT system is of the first generation type and consists of an x-ray generator, a turn table, a translation stage, a two-stage controller, a cadmium telluride (CdTe) detector, a charge amplifier, a shaping amplifier, a multi-channel analyzer (MCA), a counter board (CB), and a personal computer (PC). The K-edge CT is accomplished by repeating translation and rotation of an object. Penetrating x-ray spectra from the object are measured by a spectrometer utilizing the CdTe detector, amplifiers, and MCA. Both the photon energy and the energy width are selected by the MCA for discriminating photon energy. Enhanced iodine K-edge x-ray CT was performed by selecting photons with energies just beyond iodine K-edge energy of 33.2 keV.

  3. Passive orientation apparatus

    DOEpatents

    Spletzer, Barry L.; Fischer, Gary J.; Martinez, Michael A.

    2001-01-01

    An apparatus that can return a payload to a known orientation after unknown motion, without requiring external power or complex mechanical systems. The apparatus comprises a faceted cage that causes the system to rest in a stable position and orientation after arbitrary motion. A gimbal is mounted with the faceted cage and holds the payload, allowing the payload to move relative to the stable faceted cage. The payload is thereby placed in a known orientation by the interaction of gravity with the geometry of the faceted cage, the mass of the system, and the motion of the payload and gimbal. No additional energy, control, or mechanical actuation is required. The apparatus is suitable for use in applications requiring positioning of a payload to a known orientation after arbitrary or uncontrolled motion, including remote sensing and mobile robot applications.

  4. 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.

  5. Biological Sex, Sex-Role Identity, and the Spectrum of Computing Orientations: A Re-Appraisal at the End of the 90s.

    ERIC Educational Resources Information Center

    Charlton, John P.

    1999-01-01

    Describes a study of undergraduates at Bolton Institute (England) that investigated biological sex, psychological masculinity and femininity, computer comfort, computer engagement, and computer over-use. Discusses the role of applications in determining sex differences, and explains findings that imply that some reduction of sex asymmetries in…

  6. Computational model for noncontact atomic force microscopy: energy dissipation of cantilever.

    PubMed

    Senda, Yasuhiro; Blomqvist, Janne; Nieminen, Risto M

    2016-09-21

    We propose a computational model for noncontact atomic force microscopy (AFM) in which the atomic force between the cantilever tip and the surface is calculated using a molecular dynamics method, and the macroscopic motion of the cantilever is modeled by an oscillating spring. The movement of atoms in the tip and surface is connected with the oscillating spring using a recently developed coupling method. In this computational model, the oscillation energy is dissipated, as observed in AFM experiments. We attribute this dissipation to the hysteresis and nonconservative properties of the interatomic force that acts between the atoms in the tip and sample surface. The dissipation rate strongly depends on the parameters used in the computational model. PMID:27420398

  7. Computational model for noncontact atomic force microscopy: energy dissipation of cantilever.

    PubMed

    Senda, Yasuhiro; Blomqvist, Janne; Nieminen, Risto M

    2016-09-21

    We propose a computational model for noncontact atomic force microscopy (AFM) in which the atomic force between the cantilever tip and the surface is calculated using a molecular dynamics method, and the macroscopic motion of the cantilever is modeled by an oscillating spring. The movement of atoms in the tip and surface is connected with the oscillating spring using a recently developed coupling method. In this computational model, the oscillation energy is dissipated, as observed in AFM experiments. We attribute this dissipation to the hysteresis and nonconservative properties of the interatomic force that acts between the atoms in the tip and sample surface. The dissipation rate strongly depends on the parameters used in the computational model.

  8. Computational model for noncontact atomic force microscopy: energy dissipation of cantilever

    NASA Astrophysics Data System (ADS)

    Senda, Yasuhiro; Blomqvist, Janne; Nieminen, Risto M.

    2016-09-01

    We propose a computational model for noncontact atomic force microscopy (AFM) in which the atomic force between the cantilever tip and the surface is calculated using a molecular dynamics method, and the macroscopic motion of the cantilever is modeled by an oscillating spring. The movement of atoms in the tip and surface is connected with the oscillating spring using a recently developed coupling method. In this computational model, the oscillation energy is dissipated, as observed in AFM experiments. We attribute this dissipation to the hysteresis and nonconservative properties of the interatomic force that acts between the atoms in the tip and sample surface. The dissipation rate strongly depends on the parameters used in the computational model.

  9. SIVEH: Numerical Computing Simulation of Wireless Energy-Harvesting Sensor Nodes

    PubMed Central

    Sanchez, Antonio; Blanc, Sara; Climent, Salvador; Yuste, Pedro; Ors, Rafael

    2013-01-01

    The paper presents a numerical energy harvesting model for sensor nodes, SIVEH (Simulator I–V for EH), based on I–V hardware tracking. I–V tracking is demonstrated to be more accurate than traditional energy modeling techniques when some of the components present different power dissipation at either different operating voltages or drawn currents. SIVEH numerical computing allows fast simulation of long periods of time—days, weeks, months or years—using real solar radiation curves. Moreover, SIVEH modeling has been enhanced with sleep time rate dynamic adjustment, while seeking energy-neutral operation. This paper presents the model description, a functional verification and a critical comparison with the classic energy approach. PMID:24008287

  10. High Performance Computing Modeling Advances Accelerator Science for High-Energy Physics

    SciTech Connect

    Amundson, James; Macridin, Alexandru; Spentzouris, Panagiotis

    2014-07-28

    The development and optimization of particle accelerators are essential for advancing our understanding of the properties of matter, energy, space, and time. Particle accelerators are complex devices whose behavior involves many physical effects on multiple scales. Therefore, advanced computational tools utilizing high-performance computing are essential for accurately modeling them. In the past decade, the US Department of Energy's SciDAC program has produced accelerator-modeling tools that have been employed to tackle some of the most difficult accelerator science problems. The authors discuss the Synergia framework and its applications to high-intensity particle accelerator physics. Synergia is an accelerator simulation package capable of handling the entire spectrum of beam dynamics simulations. Our authors present Synergia's design principles and its performance on HPC platforms.

  11. Computing Relative Free Energies of Solvation using Single Reference Thermodynamic Integration Augmented with Hamiltonian Replica Exchange

    PubMed Central

    Khavrutskii, Ilja V.; Wallqvist, Anders

    2010-01-01

    This paper introduces an efficient single-topology variant of Thermodynamic Integration (TI) for computing relative transformation free energies in a series of molecules with respect to a single reference state. The presented TI variant that we refer to as Single-Reference TI (SR-TI) combines well-established molecular simulation methodologies into a practical computational tool. Augmented with Hamiltonian Replica Exchange (HREX), the SR-TI variant can deliver enhanced sampling in select degrees of freedom. The utility of the SR-TI variant is demonstrated in calculations of relative solvation free energies for a series of benzene derivatives with increasing complexity. Noteworthy, the SR-TI variant with the HREX option provides converged results in a challenging case of an amide molecule with a high (13–15 kcal/mol) barrier for internal cis/trans interconversion using simulation times of only 1 to 4 ns. PMID:21151738

  12. Materials for Alternative Energies: Computational Materials Discovery and Crystal Structure Prediction

    NASA Astrophysics Data System (ADS)

    Wolverton, Chris

    2013-03-01

    Many of the key technological problems associated with alternative energies may be traced back to the lack of suitable materials. The materials discovery process may be greatly aided by the use of computational methods, particular those atomistic methods based on density functional theory. In this talk, we present an overview of recent work on energy-related materials from density-functional based approaches. We have developed novel computational tools which enable accurate prediction of crystal structures for new materials (using both Monte Carlo and Genetic Algorithm based approaches), materials discovery via high-throughput, data mining techniques, and automated phase diagram calculations. We highlight applications in the area of Li battery materials and hydrogen storage materials.

  13. High Performance Computing Modeling Advances Accelerator Science for High-Energy Physics

    DOE PAGESBeta

    Amundson, James; Macridin, Alexandru; Spentzouris, Panagiotis

    2014-07-28

    The development and optimization of particle accelerators are essential for advancing our understanding of the properties of matter, energy, space, and time. Particle accelerators are complex devices whose behavior involves many physical effects on multiple scales. Therefore, advanced computational tools utilizing high-performance computing are essential for accurately modeling them. In the past decade, the US Department of Energy's SciDAC program has produced accelerator-modeling tools that have been employed to tackle some of the most difficult accelerator science problems. The authors discuss the Synergia framework and its applications to high-intensity particle accelerator physics. Synergia is an accelerator simulation package capable ofmore » handling the entire spectrum of beam dynamics simulations. Our authors present Synergia's design principles and its performance on HPC platforms.« less

  14. Computation studies into architecture and energy transfer properties of photosynthetic units from filamentous anoxygenic phototrophs

    SciTech Connect

    Linnanto, Juha Matti; Freiberg, Arvi

    2014-10-06

    We have used different computational methods to study structural architecture, and light-harvesting and energy transfer properties of the photosynthetic unit of filamentous anoxygenic phototrophs. Due to the huge number of atoms in the photosynthetic unit, a combination of atomistic and coarse methods was used for electronic structure calculations. The calculations reveal that the light energy absorbed by the peripheral chlorosome antenna complex transfers efficiently via the baseplate and the core B808–866 antenna complexes to the reaction center complex, in general agreement with the present understanding of this complex system.

  15. Dual-Energy Computed Tomography Characterization of Urinary Calculi: Basic Principles, Applications and Concerns.

    PubMed

    Mansouri, Mohammad; Aran, Shima; Singh, Ajay; Kambadakone, Avinash R; Sahani, Dushyant V; Lev, Michael H; Abujudeh, Hani H

    2015-01-01

    Dual-energy computed tomography (DECT) is based on obtaining 2 data sets with different peak kilovoltages from the same anatomical region, and material decomposition based on attenuation differences at different energy levels. Several DECT technologies are available such as: the dual-source CT, the fast kilovoltage-switching method, and the sandwich detectors technique. Calculi are detectable using iodine subtraction techniques. DECT also helps characterization of renal stone composition. The advanced postprocessing application enables differentiation of various renal stone types. Calculation of water content using spectral imaging is useful to diagnose urinary obstruction. PMID:26183068

  16. Dual-Energy Computed Tomography Characterization of Urinary Calculi: Basic Principles, Applications and Concerns.

    PubMed

    Mansouri, Mohammad; Aran, Shima; Singh, Ajay; Kambadakone, Avinash R; Sahani, Dushyant V; Lev, Michael H; Abujudeh, Hani H

    2015-01-01

    Dual-energy computed tomography (DECT) is based on obtaining 2 data sets with different peak kilovoltages from the same anatomical region, and material decomposition based on attenuation differences at different energy levels. Several DECT technologies are available such as: the dual-source CT, the fast kilovoltage-switching method, and the sandwich detectors technique. Calculi are detectable using iodine subtraction techniques. DECT also helps characterization of renal stone composition. The advanced postprocessing application enables differentiation of various renal stone types. Calculation of water content using spectral imaging is useful to diagnose urinary obstruction.

  17. Absolute Binding Free Energy Calculations: On the Accuracy of Computational Scoring of Protein-ligand Interactions

    PubMed Central

    Singh, Nidhi; Warshel, Arieh

    2010-01-01

    Calculating the absolute binding free energies is a challenging task. Reliable estimates of binding free energies should provide a guide for rational drug design. It should also provide us with deeper understanding of the correlation between protein structure and its function. Further applications may include identifying novel molecular scaffolds and optimizing lead compounds in computer-aided drug design. Available options to evaluate the absolute binding free energies range from the rigorous but expensive free energy perturbation to the microscopic Linear Response Approximation (LRA/β version) and its variants including the Linear Interaction Energy (LIE) to the more approximated and considerably faster scaled Protein Dipoles Langevin Dipoles (PDLD/S-LRA version), as well as the less rigorous Molecular Mechanics Poisson–Boltzmann/Surface Area (MM/PBSA) and Generalized Born/Surface Area (MM/GBSA) to the less accurate scoring functions. There is a need for an assessment of the performance of different approaches in terms of computer time and reliability. We present a comparative study of the LRA/β, the LIE, the PDLD/S-LRA/β and the more widely used MM/PBSA and assess their abilities to estimate the absolute binding energies. The LRA and LIE methods perform reasonably well but require specialized parameterization for the non-electrostatic term. On the average, the PDLD/S-LRA/β performs effectively. Our assessment of the MM/PBSA is less optimistic. This approach appears to provide erroneous estimates of the absolute binding energies due to its incorrect entropies and the problematic treatment of electrostatic energies. Overall, the PDLD/S-LRA/β appears to offer an appealing option for the final stages of massive screening approaches. PMID:20186976

  18. Verification of a VRF Heat Pump Computer Model in EnergyPlus

    SciTech Connect

    Nigusse, Bereket; Raustad, Richard

    2013-06-01

    This paper provides verification results of the EnergyPlus variable refrigerant flow (VRF) heat pump computer model using manufacturer's performance data. The paper provides an overview of the VRF model, presents the verification methodology, and discusses the results. The verification provides quantitative comparison of full and part-load performance to manufacturer's data in cooling-only and heating-only modes of operation. The VRF heat pump computer model uses dual range bi-quadratic performance curves to represent capacity and Energy Input Ratio (EIR) as a function of indoor and outdoor air temperatures, and dual range quadratic performance curves as a function of part-load-ratio for modeling part-load performance. These performance curves are generated directly from manufacturer's published performance data. The verification compared the simulation output directly to manufacturer's performance data, and found that the dual range equation fit VRF heat pump computer model predicts the manufacturer's performance data very well over a wide range of indoor and outdoor temperatures and part-load conditions. The predicted capacity and electric power deviations are comparbale to equation-fit HVAC computer models commonly used for packaged and split unitary HVAC equipment.

  19. Computational screening and design of new materials for energy storage and conversion: batteries and thermoelectrics

    NASA Astrophysics Data System (ADS)

    Kozinsky, Boris

    2015-03-01

    Understanding the atomic-level origins of thermoelectricity is necessary for the design of higher-performing materials, and we demonstrate that ab-initio computation is a valuable tool. By developing and using advanced methods to compute intrinsic contribution to electron lifetimes from electron-phonon coupling, we are able to predict temperature and doping dependence of electronic transport properties in doped semiconductors. We combine these tools to perform rapid screening of new thermoelectric compositions. In energy storage, a promising path to enabling safe high-energy-density batteries is the introduction of inorganic solid electrolytes that can protect the Li-metal anode. We have achieved a detailed understanding of a promising class of garnet compounds by developing a set of efficient atomistic computational techniques to analyze structure ordering and ionic transport mechanisms. These methods allow us to map the transport phase diagram of a broad range of compositions and to predict new phases and phase transitions. The computational techniques are coupled with a novel software platform AiiDA that combines high-throughput automation with data analysis capabilities.

  20. Computational insight into the catalytic implication of head/tail-first orientation of arachidonic acid in human 5-lipoxygenase: consequences for the positional specificity of oxygenation.

    PubMed

    Saura, Patricia; Maréchal, Jean-Didier; Masgrau, Laura; Lluch, José M; González-Lafont, Àngels

    2016-08-17

    In the present work we have combined homology modeling, protein-ligand dockings, quantum mechanics/molecular mechanics calculations and molecular dynamics simulations to generate human 5-lipoxygenase (5-LOX):arachidonic acid (AA) complexes consistent with the 5-lipoxygenating activity (which implies hydrogen abstraction at the C7 position). Our results suggest that both the holo and the apo forms of human Stable 5-LOX could accommodate AA in a productive form for 5-lipoxygenation. The former, in a tail-first orientation, with the AA carboxylate end interacting with Lys409, gives the desired structures with C7 close to the Fe-OH(-) cofactor and suitable barrier heights for H7 abstraction. Only when using the apo form structure, a head-first orientation with the AA carboxylate close to His600 (a residue recently proposed as essential for AA positioning) is obtained in the docking calculations. However, the calculated barrier heights for this head-first orientation are in principle consistent with 5-LOX specificity, but also with 12/8 regioselectivity. Finally, long MD simulations give support to the recent hypothesis that the Phe177 + Tyr181 pair needs to close the active site access during the chemical reaction, and suggest that in the case of a head-first orientation Phe177 may be the residue interacting with the AA carboxylate. PMID:27489112

  1. A digital computer simulation and study of a direct-energy-transfer power-conditioning system

    NASA Technical Reports Server (NTRS)

    Burns, W. W., III; Owen, H. A., Jr.; Wilson, T. G.; Rodriguez, G. E.; Paulkovich, J.

    1974-01-01

    A digital computer simulation technique, which can be used to study such composite power-conditioning systems, was applied to a spacecraft direct-energy-transfer power-processing system. The results obtained duplicate actual system performance with considerable accuracy. The validity of the approach and its usefulness in studying various aspects of system performance such as steady-state characteristics and transient responses to severely varying operating conditions are demonstrated experimentally.

  2. Interdisciplinary Team-Teaching Experience for a Computer and Nuclear Energy Course for Electrical and Computer Engineering Students

    ERIC Educational Resources Information Center

    Kim, Charles; Jackson, Deborah; Keiller, Peter

    2016-01-01

    A new, interdisciplinary, team-taught course has been designed to educate students in Electrical and Computer Engineering (ECE) so that they can respond to global and urgent issues concerning computer control systems in nuclear power plants. This paper discusses our experience and assessment of the interdisciplinary computer and nuclear energy…

  3. Computing the Free Energy along a Reaction Coordinate Using Rigid Body Dynamics.

    PubMed

    Tao, Peng; Sodt, Alexander J; Shao, Yihan; König, Gerhard; Brooks, Bernard R

    2014-10-14

    The calculations of potential of mean force along complex chemical reactions or rare events pathways are of great interest because of their importance for many areas in chemistry, molecular biology, and material science. The major difficulty for free energy calculations comes from the great computational cost for adequate sampling of the system in high-energy regions, especially close to the reaction transition state. Here, we present a method, called FEG-RBD, in which the free energy gradients were obtained from rigid body dynamics simulations. Then the free energy gradients were integrated along a reference reaction pathway to calculate free energy profiles. In a given system, the reaction coordinates defining a subset of atoms (e.g., a solute, or the quantum mechanics (QM) region of a quantum mechanics/molecular mechanics simulation) are selected to form a rigid body during the simulation. The first-order derivatives (gradients) of the free energy with respect to the reaction coordinates are obtained through the integration of constraint forces within the rigid body. Each structure along the reference reaction path is separately subjected to such a rigid body simulation. The individual free energy gradients are integrated along the reference pathway to obtain the free energy profile. Test cases provided demonstrate both the strengths and weaknesses of the FEG-RBD method. The most significant benefit of this method comes from the fast convergence rate of the free energy gradient using rigid-body constraints instead of restraints. A correction to the free energy due to approximate relaxation of the rigid-body constraint is estimated and discussed. A comparison with umbrella sampling using a simple test case revealed the improved sampling efficiency of FEG-RBD by a factor of 4 on average. The enhanced efficiency makes this method effective for calculating the free energy of complex chemical reactions when the reaction coordinate can be unambiguously defined by a

  4. Compare Energy Use in Variable Refrigerant Flow Heat Pumps Field Demonstration and Computer Model

    SciTech Connect

    Sharma, Chandan; Raustad, Richard

    2013-06-01

    Variable Refrigerant Flow (VRF) heat pumps are often regarded as energy efficient air-conditioning systems which offer electricity savings as well as reduction in peak electric demand while providing improved individual zone setpoint control. One of the key advantages of VRF systems is minimal duct losses which provide significant reduction in energy use and duct space. However, there is limited data available to show their actual performance in the field. Since VRF systems are increasingly gaining market share in the US, it is highly desirable to have more actual field performance data of these systems. An effort was made in this direction to monitor VRF system performance over an extended period of time in a US national lab test facility. Due to increasing demand by the energy modeling community, an empirical model to simulate VRF systems was implemented in the building simulation program EnergyPlus. This paper presents the comparison of energy consumption as measured in the national lab and as predicted by the program. For increased accuracy in the comparison, a customized weather file was created by using measured outdoor temperature and relative humidity at the test facility. Other inputs to the model included building construction, VRF system model based on lab measured performance, occupancy of the building, lighting/plug loads, and thermostat set-points etc. Infiltration model inputs were adjusted in the beginning to tune the computer model and then subsequent field measurements were compared to the simulation results. Differences between the computer model results and actual field measurements are discussed. The computer generated VRF performance closely resembled the field measurements.

  5. Grain boundary plane orientation fundamental zones and structure-property relationships

    DOE PAGESBeta

    Homer, Eric R.; Patala, Srikanth; Priedeman, Jonathan L.

    2015-10-26

    Grain boundary plane orientation is a profoundly important determinant of character in polycrystalline materials that is not well understood. This work demonstrates how boundary plane orientation fundamental zones, which capture the natural crystallographic symmetries of a grain boundary, can be used to establish structure-property relationships. Using the fundamental zone representation, trends in computed energy, excess volume at the grain boundary, and temperature-dependent mobility naturally emerge and show a strong dependence on the boundary plane orientation. Analysis of common misorientation axes even suggests broader trends of grain boundary energy as a function of misorientation angle and plane orientation. Due to themore » strong structure-property relationships that naturally emerge from this work, boundary plane fundamental zones are expected to simplify analysis of both computational and experimental data. This standardized representation has the potential to significantly accelerate research in the topologically complex and vast five-dimensional phase space of grain boundaries.« less

  6. Grain boundary plane orientation fundamental zones and structure-property relationships

    SciTech Connect

    Homer, Eric R.; Patala, Srikanth; Priedeman, Jonathan L.

    2015-10-26

    Grain boundary plane orientation is a profoundly important determinant of character in polycrystalline materials that is not well understood. This work demonstrates how boundary plane orientation fundamental zones, which capture the natural crystallographic symmetries of a grain boundary, can be used to establish structure-property relationships. Using the fundamental zone representation, trends in computed energy, excess volume at the grain boundary, and temperature-dependent mobility naturally emerge and show a strong dependence on the boundary plane orientation. Analysis of common misorientation axes even suggests broader trends of grain boundary energy as a function of misorientation angle and plane orientation. Due to the strong structure-property relationships that naturally emerge from this work, boundary plane fundamental zones are expected to simplify analysis of both computational and experimental data. This standardized representation has the potential to significantly accelerate research in the topologically complex and vast five-dimensional phase space of grain boundaries.

  7. Grain Boundary Plane Orientation Fundamental Zones and Structure-Property Relationships

    PubMed Central

    Homer, Eric R.; Patala, Srikanth; Priedeman, Jonathan L.

    2015-01-01

    Grain boundary plane orientation is a profoundly important determinant of character in polycrystalline materials that is not well understood. This work demonstrates how boundary plane orientation fundamental zones, which capture the natural crystallographic symmetries of a grain boundary, can be used to establish structure-property relationships. Using the fundamental zone representation, trends in computed energy, excess volume at the grain boundary, and temperature-dependent mobility naturally emerge and show a strong dependence on the boundary plane orientation. Analysis of common misorientation axes even suggests broader trends of grain boundary energy as a function of misorientation angle and plane orientation. Due to the strong structure-property relationships that naturally emerge from this work, boundary plane fundamental zones are expected to simplify analysis of both computational and experimental data. This standardized representation has the potential to significantly accelerate research in the topologically complex and vast five-dimensional phase space of grain boundaries. PMID:26498715

  8. A novel cost based model for energy consumption in cloud computing.

    PubMed

    Horri, A; Dastghaibyfard, Gh

    2015-01-01

    Cloud data centers consume enormous amounts of electrical energy. To support green cloud computing, providers also need to minimize cloud infrastructure energy consumption while conducting the QoS. In this study, for cloud environments an energy consumption model is proposed for time-shared policy in virtualization layer. The cost and energy usage of time-shared policy were modeled in the CloudSim simulator based upon the results obtained from the real system and then proposed model was evaluated by different scenarios. In the proposed model, the cache interference costs were considered. These costs were based upon the size of data. The proposed model was implemented in the CloudSim simulator and the related simulation results indicate that the energy consumption may be considerable and that it can vary with different parameters such as the quantum parameter, data size, and the number of VMs on a host. Measured results validate the model and demonstrate that there is a tradeoff between energy consumption and QoS in the cloud environment. Also, measured results validate the model and demonstrate that there is a tradeoff between energy consumption and QoS in the cloud environment.

  9. A novel cost based model for energy consumption in cloud computing.

    PubMed

    Horri, A; Dastghaibyfard, Gh

    2015-01-01

    Cloud data centers consume enormous amounts of electrical energy. To support green cloud computing, providers also need to minimize cloud infrastructure energy consumption while conducting the QoS. In this study, for cloud environments an energy consumption model is proposed for time-shared policy in virtualization layer. The cost and energy usage of time-shared policy were modeled in the CloudSim simulator based upon the results obtained from the real system and then proposed model was evaluated by different scenarios. In the proposed model, the cache interference costs were considered. These costs were based upon the size of data. The proposed model was implemented in the CloudSim simulator and the related simulation results indicate that the energy consumption may be considerable and that it can vary with different parameters such as the quantum parameter, data size, and the number of VMs on a host. Measured results validate the model and demonstrate that there is a tradeoff between energy consumption and QoS in the cloud environment. Also, measured results validate the model and demonstrate that there is a tradeoff between energy consumption and QoS in the cloud environment. PMID:25705716

  10. A Novel Cost Based Model for Energy Consumption in Cloud Computing

    PubMed Central

    Horri, A.; Dastghaibyfard, Gh.

    2015-01-01

    Cloud data centers consume enormous amounts of electrical energy. To support green cloud computing, providers also need to minimize cloud infrastructure energy consumption while conducting the QoS. In this study, for cloud environments an energy consumption model is proposed for time-shared policy in virtualization layer. The cost and energy usage of time-shared policy were modeled in the CloudSim simulator based upon the results obtained from the real system and then proposed model was evaluated by different scenarios. In the proposed model, the cache interference costs were considered. These costs were based upon the size of data. The proposed model was implemented in the CloudSim simulator and the related simulation results indicate that the energy consumption may be considerable and that it can vary with different parameters such as the quantum parameter, data size, and the number of VMs on a host. Measured results validate the model and demonstrate that there is a tradeoff between energy consumption and QoS in the cloud environment. Also, measured results validate the model and demonstrate that there is a tradeoff between energy consumption and QoS in the cloud environment. PMID:25705716

  11. Estimation of the matrix attenuation in heterogeneous radioactive waste drums using dual-energy computed tomography

    NASA Astrophysics Data System (ADS)

    Robert-Coutant, C.; Moulin, V.; Sauze, R.; Rizo, P.; Casagrande, J. M.

    1999-02-01

    Gamma spectroscopy measurements of the activity of radionuclides in nuclear waste drums must be corrected for the attenuation due to the non-homogeneous waste matrix. The attenuation factors depend on the matrix local density and effective atomic number, and on the energy of the gamma rays emitted by the radionuclides. The requirements for the system presented in this paper are to estimate the attenuation in low-density (<0.4 g/cm 3), 120 l drums containing radionuclides emitting in the (59.5 keV, 1.4 MeV) energy range. A series of three-dimensional (3D) attenuation maps of the drum are computed using a dual-energy computerized tomography (DE-CT) system with an external, polychromatic X-ray source. The system successively records low-energy (mean energy about 62 keV) and high-energy (about 300 keV) projections using different tube voltages, anode current, and filtration. Each projection is acquired by 22 BGO scintillators - PM detectors in fan-beam geometry. The drum is rotated and elevated in a helical scan. A DE calibration transforms pairs of DE projections into pairs of "equivalent basis materials (BM)" projections. This non-linear transformation allows to correct for polychromaticity. After reconstruction, the two "equivalent BM" 3D maps are used, together with tabulated attenuation data of the BMs, in order to extrapolate the 3D attenuation map at any energy peak. Maps of the mass density and of the effective atomic number can also be computed. The total examination time is less than 5 min. Experimental images are shown.

  12. Computational scheme for pH-dependent binding free energy calculation with explicit solvent.

    PubMed

    Lee, Juyong; Miller, Benjamin T; Brooks, Bernard R

    2016-01-01

    We present a computational scheme to compute the pH-dependence of binding free energy with explicit solvent. Despite the importance of pH, the effect of pH has been generally neglected in binding free energy calculations because of a lack of accurate methods to model it. To address this limitation, we use a constant-pH methodology to obtain a true ensemble of multiple protonation states of a titratable system at a given pH and analyze the ensemble using the Bennett acceptance ratio (BAR) method. The constant pH method is based on the combination of enveloping distribution sampling (EDS) with the Hamiltonian replica exchange method (HREM), which yields an accurate semi-grand canonical ensemble of a titratable system. By considering the free energy change of constraining multiple protonation states to a single state or releasing a single protonation state to multiple states, the pH dependent binding free energy profile can be obtained. We perform benchmark simulations of a host-guest system: cucurbit[7]uril (CB[7]) and benzimidazole (BZ). BZ experiences a large pKa shift upon complex formation. The pH-dependent binding free energy profiles of the benchmark system are obtained with three different long-range interaction calculation schemes: a cutoff, the particle mesh Ewald (PME), and the isotropic periodic sum (IPS) method. Our scheme captures the pH-dependent behavior of binding free energy successfully. Absolute binding free energy values obtained with the PME and IPS methods are consistent, while cutoff method results are off by 2 kcal mol(-1) . We also discuss the characteristics of three long-range interaction calculation methods for constant-pH simulations.

  13. Computational issues in complex water-energy optimization problems: Time scales, parameterizations, objectives and algorithms

    NASA Astrophysics Data System (ADS)

    Efstratiadis, Andreas; Tsoukalas, Ioannis; Kossieris, Panayiotis; Karavokiros, George; Christofides, Antonis; Siskos, Alexandros; Mamassis, Nikos; Koutsoyiannis, Demetris

    2015-04-01

    Modelling of large-scale hybrid renewable energy systems (HRES) is a challenging task, for which several open computational issues exist. HRES comprise typical components of hydrosystems (reservoirs, boreholes, conveyance networks, hydropower stations, pumps, water demand nodes, etc.), which are dynamically linked with renewables (e.g., wind turbines, solar parks) and energy demand nodes. In such systems, apart from the well-known shortcomings of water resources modelling (nonlinear dynamics, unknown future inflows, large number of variables and constraints, conflicting criteria, etc.), additional complexities and uncertainties arise due to the introduction of energy components and associated fluxes. A major difficulty is the need for coupling two different temporal scales, given that in hydrosystem modeling, monthly simulation steps are typically adopted, yet for a faithful representation of the energy balance (i.e. energy production vs. demand) a much finer resolution (e.g. hourly) is required. Another drawback is the increase of control variables, constraints and objectives, due to the simultaneous modelling of the two parallel fluxes (i.e. water and energy) and their interactions. Finally, since the driving hydrometeorological processes of the integrated system are inherently uncertain, it is often essential to use synthetically generated input time series of large length, in order to assess the system performance in terms of reliability and risk, with satisfactory accuracy. To address these issues, we propose an effective and efficient modeling framework, key objectives of which are: (a) the substantial reduction of control variables, through parsimonious yet consistent parameterizations; (b) the substantial decrease of computational burden of simulation, by linearizing the combined water and energy allocation problem of each individual time step, and solve each local sub-problem through very fast linear network programming algorithms, and (c) the substantial

  14. Effect of hydration on the structure of oriented lipid membranes investigated by in situ time-resolved energy dispersive x-ray diffraction

    SciTech Connect

    Caminiti, Ruggero; Caracciolo, Giulio; Pisani, Michela

    2005-06-20

    In situ time-resolved energy dispersive x-ray diffraction (EDXD) was applied to investigate the effect of hydration on the structure of 1,2-dioleoyl-3-trimethylammonium-propane (DOTAP)-oriented membranes. The measurements allowed a very high density time sampling of the evolution of the structural properties of the DOTAP bilayer such as the lamellar d-spacing, the membrane thickness, and the size of the interbilayer water region. Time-resolved EDXD has been found to provide important information on the role played by free water molecules on the structure and fluidity of lipid bilayer.

  15. Network Computing Infrastructure to Share Tools and Data in Global Nuclear Energy Partnership

    NASA Astrophysics Data System (ADS)

    Kim, Guehee; Suzuki, Yoshio; Teshima, Naoya

    CCSE/JAEA (Center for Computational Science and e-Systems/Japan Atomic Energy Agency) integrated a prototype system of a network computing infrastructure for sharing tools and data to support the U.S. and Japan collaboration in GNEP (Global Nuclear Energy Partnership). We focused on three technical issues to apply our information process infrastructure, which are accessibility, security, and usability. In designing the prototype system, we integrated and improved both network and Web technologies. For the accessibility issue, we adopted SSL-VPN (Security Socket Layer-Virtual Private Network) technology for the access beyond firewalls. For the security issue, we developed an authentication gateway based on the PKI (Public Key Infrastructure) authentication mechanism to strengthen the security. Also, we set fine access control policy to shared tools and data and used shared key based encryption method to protect tools and data against leakage to third parties. For the usability issue, we chose Web browsers as user interface and developed Web application to provide functions to support sharing tools and data. By using WebDAV (Web-based Distributed Authoring and Versioning) function, users can manipulate shared tools and data through the Windows-like folder environment. We implemented the prototype system in Grid infrastructure for atomic energy research: AEGIS (Atomic Energy Grid Infrastructure) developed by CCSE/JAEA. The prototype system was applied for the trial use in the first period of GNEP.

  16. Assessing the accuracy of the isotropic periodic sum method through Madelung energy computation

    NASA Astrophysics Data System (ADS)

    Ojeda-May, Pedro; Pu, Jingzhi

    2014-04-01

    We tested the isotropic periodic sum (IPS) method for computing Madelung energies of ionic crystals. The performance of the method, both in its nonpolar (IPSn) and polar (IPSp) forms, was compared with that of the zero-charge and Wolf potentials [D. Wolf, P. Keblinski, S. R. Phillpot, and J. Eggebrecht, J. Chem. Phys. 110, 8254 (1999)]. The results show that the IPSn and IPSp methods converge the Madelung energy to its reference value with an average deviation of ˜10-4 and ˜10-7 energy units, respectively, for a cutoff range of 18-24a (a/2 being the nearest-neighbor ion separation). However, minor oscillations were detected for the IPS methods when deviations of the computed Madelung energies were plotted on a logarithmic scale as a function of the cutoff distance. To remove such oscillations, we introduced a modified IPSn potential in which both the local-region and long-range electrostatic terms are damped, in analogy to the Wolf potential. With the damped-IPSn potential, a smoother convergence was achieved. In addition, we observed a better agreement between the damped-IPSn and IPSp methods, which suggests that damping the IPSn potential is in effect similar to adding a screening potential in IPSp.

  17. Computer Modeling VRF Heat Pumps in Commercial Buildings using EnergyPlus

    SciTech Connect

    Raustad, Richard

    2013-06-01

    Variable Refrigerant Flow (VRF) heat pumps are increasingly used in commercial buildings in the United States. Monitored energy use of field installations have shown, in some cases, savings exceeding 30% compared to conventional heating, ventilating, and air-conditioning (HVAC) systems. A simulation study was conducted to identify the installation or operational characteristics that lead to energy savings for VRF systems. The study used the Department of Energy EnergyPlus? building simulation software and four reference building models. Computer simulations were performed in eight U.S. climate zones. The baseline reference HVAC system incorporated packaged single-zone direct-expansion cooling with gas heating (PSZ-AC) or variable-air-volume systems (VAV with reheat). An alternate baseline HVAC system using a heat pump (PSZ-HP) was included for some buildings to directly compare gas and electric heating results. These baseline systems were compared to a VRF heat pump model to identify differences in energy use. VRF systems combine multiple indoor units with one or more outdoor unit(s). These systems move refrigerant between the outdoor and indoor units which eliminates the need for duct work in most cases. Since many applications install duct work in unconditioned spaces, this leads to installation differences between VRF systems and conventional HVAC systems. To characterize installation differences, a duct heat gain model was included to identify the energy impacts of installing ducts in unconditioned spaces. The configuration of variable refrigerant flow heat pumps will ultimately eliminate or significantly reduce energy use due to duct heat transfer. Fan energy is also studied to identify savings associated with non-ducted VRF terminal units. VRF systems incorporate a variable-speed compressor which may lead to operational differences compared to single-speed compression systems. To characterize operational differences, the computer model performance curves used

  18. Quantitative material decomposition using spectral computed tomography with an energy-resolved photon-counting detector.

    PubMed

    Lee, Seungwan; Choi, Yu-Na; Kim, Hee-Joung

    2014-09-21

    Dual-energy computed tomography (CT) techniques have been used to decompose materials and characterize tissues according to their physical and chemical compositions. However, these techniques are hampered by the limitations of conventional x-ray detectors operated in charge integrating mode. Energy-resolved photon-counting detectors provide spectral information from polychromatic x-rays using multiple energy thresholds. These detectors allow simultaneous acquisition of data in different energy ranges without spectral overlap, resulting in more efficient material decomposition and quantification for dual-energy CT. In this study, a pre-reconstruction dual-energy CT technique based on volume conservation was proposed for three-material decomposition. The technique was combined with iterative reconstruction algorithms by using a ray-driven projector in order to improve the quality of decomposition images and reduce radiation dose. A spectral CT system equipped with a CZT-based photon-counting detector was used to implement the proposed dual-energy CT technique. We obtained dual-energy images of calibration and three-material phantoms consisting of low atomic number materials from the optimal energy bins determined by Monte Carlo simulations. The material decomposition process was accomplished by both the proposed and post-reconstruction dual-energy CT techniques. Linear regression and normalized root-mean-square error (NRMSE) analyses were performed to evaluate the quantitative accuracy of decomposition images. The calibration accuracy of the proposed dual-energy CT technique was higher than that of the post-reconstruction dual-energy CT technique, with fitted slopes of 0.97-1.01 and NRMSEs of 0.20-4.50% for all basis materials. In the three-material phantom study, the proposed dual-energy CT technique decreased the NRMSEs of measured volume fractions by factors of 0.17-0.28 compared to the post-reconstruction dual-energy CT technique. It was concluded that the

  19. Industrial Orientation.

    ERIC Educational Resources Information Center

    Rasor, Leslie; Brooks, Valerie

    These eight modules for an industrial orientation class were developed by a project to design an interdisciplinary program of basic skills training for disadvantaged students in a Construction Technology Program (see Note). The Drafting module overviews drafting career opportunities, job markets, salaries, educational requirements, and basic…

  20. Effects of Gendered Language on Gender Stereotyping in Computer-Mediated Communication: The Moderating Role of Depersonalization and Gender-Role Orientation

    ERIC Educational Resources Information Center

    Lee, Eun-Ju

    2007-01-01

    This experiment examined what situational and dispositional features moderate the effects of linguistic gender cues on gender stereotyping in anonymous, text-based computer-mediated communication. Participants played a trivia game with an ostensible partner via computer, whose comments represented either prototypically masculine or feminine…

  1. An Effective Semi-empirical Ansatz for Computing Anharmonic Free Energies

    NASA Astrophysics Data System (ADS)

    Wu, Z.; Wentzcovitch, R.

    2008-12-01

    An ansatz to include anharmonic effects neglected in quasiharmonic free energy calculations is developed. A parameterized temperature dependent modification of the vibrational density of states (VDOS) designed to be used directly on the quasiharmonic free energy expression is introduced. The relationship between this modified VDOS and the renormalized VDOS is established. This parameterization is shown to produce the correct low and high temperature behavior for free energy and other thermodynamics properties. The thermodynamics properties of MgO (periclase) and alpha- and beta-Mg2SiO4 (forsterite and wadsleyite) improve considerably after inclusion of anharmonic effects. Anharmonicity is shown to have a dramatic effect on the phase transformation between forsterite and wadsleyite. It can reconcile the discrepancies between the experimental Clapeyron slopes and the slopes predicted by quasiharmonic-type calculations. Research supported by NSF/EAR 0635990, and NSF/ITR 0428774 (VLab). Computations were performed at the Minnesota Supercomputing Institute.

  2. Computer simulation of energy use, greenhouse gas emissions, and process economics of the fluid milk process.

    PubMed

    Tomasula, P M; Yee, W C F; McAloon, A J; Nutter, D W; Bonnaillie, L M

    2013-05-01

    Energy-savings measures have been implemented in fluid milk plants to lower energy costs and the energy-related carbon dioxide (CO2) emissions. Although these measures have resulted in reductions in steam, electricity, compressed air, and refrigeration use of up to 30%, a benchmarking framework is necessary to examine the implementation of process-specific measures that would lower energy use, costs, and CO2 emissions even further. In this study, using information provided by the dairy industry and equipment vendors, a customizable model of the fluid milk process was developed for use in process design software to benchmark the electrical and fuel energy consumption and CO2 emissions of current processes. It may also be used to test the feasibility of new processing concepts to lower energy and CO2 emissions with calculation of new capital and operating costs. The accuracy of the model in predicting total energy usage of the entire fluid milk process and the pasteurization step was validated using available literature and industry energy data. Computer simulation of small (40.0 million L/yr), medium (113.6 million L/yr), and large (227.1 million L/yr) processing plants predicted the carbon footprint of milk, defined as grams of CO2 equivalents (CO2e) per kilogram of packaged milk, to within 5% of the value of 96 g of CO 2e/kg of packaged milk obtained in an industry-conducted life cycle assessment and also showed, in agreement with the same study, that plant size had no effect on the carbon footprint of milk but that larger plants were more cost effective in producing milk. Analysis of the pasteurization step showed that increasing the percentage regeneration of the pasteurizer from 90 to 96% would lower its thermal energy use by almost 60% and that implementation of partial homogenization would lower electrical energy use and CO2e emissions of homogenization by 82 and 5.4%, respectively. It was also demonstrated that implementation of steps to lower non

  3. Computer simulation of energy use, greenhouse gas emissions, and process economics of the fluid milk process.

    PubMed

    Tomasula, P M; Yee, W C F; McAloon, A J; Nutter, D W; Bonnaillie, L M

    2013-05-01

    Energy-savings measures have been implemented in fluid milk plants to lower energy costs and the energy-related carbon dioxide (CO2) emissions. Although these measures have resulted in reductions in steam, electricity, compressed air, and refrigeration use of up to 30%, a benchmarking framework is necessary to examine the implementation of process-specific measures that would lower energy use, costs, and CO2 emissions even further. In this study, using information provided by the dairy industry and equipment vendors, a customizable model of the fluid milk process was developed for use in process design software to benchmark the electrical and fuel energy consumption and CO2 emissions of current processes. It may also be used to test the feasibility of new processing concepts to lower energy and CO2 emissions with calculation of new capital and operating costs. The accuracy of the model in predicting total energy usage of the entire fluid milk process and the pasteurization step was validated using available literature and industry energy data. Computer simulation of small (40.0 million L/yr), medium (113.6 million L/yr), and large (227.1 million L/yr) processing plants predicted the carbon footprint of milk, defined as grams of CO2 equivalents (CO2e) per kilogram of packaged milk, to within 5% of the value of 96 g of CO 2e/kg of packaged milk obtained in an industry-conducted life cycle assessment and also showed, in agreement with the same study, that plant size had no effect on the carbon footprint of milk but that larger plants were more cost effective in producing milk. Analysis of the pasteurization step showed that increasing the percentage regeneration of the pasteurizer from 90 to 96% would lower its thermal energy use by almost 60% and that implementation of partial homogenization would lower electrical energy use and CO2e emissions of homogenization by 82 and 5.4%, respectively. It was also demonstrated that implementation of steps to lower non

  4. Minimum energy dissipation in computing: Maxwell's demon in quantum-dot cellular automata

    NASA Astrophysics Data System (ADS)

    Timler, John; Lent, Craig S.

    2002-03-01

    Discussions of the minimum energy required to compute and to erase information frequently occur in a fairly abstract context. We explore the ideas of Landauer in a specific system of possible technological interest. We examine the minimum energy dissipation incurred during information erasure in the context of quantum-dot cellular automata (QCA). We calculate the amount of energy dissipated by a QCA cell undergoing the erasure of a single bit. Irreversible information loss and energy dissipation occur when the cell contains the only copy of the bit. This situation is contrasted with the case when a neighboring "demon" cell first measures the cell state and then enables erasure with far less dissipation.Data propagation in a QCA shift register can be viewed as a succession of such read and erase cycles. Although the energy dissipated in reversible "demon-assisted" erasure can be made arbitrarily small, the actual amount of energy dissipated increases rapidly as the switching speed is increased. [1] R. Landauer, Phys. Rev. Lett. 53, 1205 (1984).

  5. Industrial Technology Orientation Curriculum Guide.

    ERIC Educational Resources Information Center

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

    The four courses in this guide were designed to meet the specifications for the career orientation level of Illinois' Education for Employment Curriculum Model. These orientation-level courses can be taken by high school students in any sequence: (1) communication technology; (2) energy utilization technology; (3) production technology; and (4)…

  6. Geology and mineral and energy resources, Roswell Resource Area, New Mexico; an interactive computer presentation

    USGS Publications Warehouse

    Tidball, Ronald R.; Bartsch-Winkler, S. B.

    1995-01-01

    This Compact Disc-Read Only Memory (CD-ROM) contains a program illustrating the geology and mineral and energy resources of the Roswell Resource Area, an administrative unit of the U.S. Bureau of Land Management in east-central New Mexico. The program enables the user to access information on the geology, geochemistry, geophysics, mining history, metallic and industrial mineral commodities, hydrocarbons, and assessments of the area. The program was created with the display software, SuperCard, version 1.5, by Aldus. The program will run only on a Macintosh personal computer. This CD-ROM was produced in accordance with Macintosh HFS standards. The program was developed on a Macintosh II-series computer with system 7.0.1. The program is a compiled, executable form that is nonproprietary and does not require the presence of the SuperCard software.

  7. Multi-Objective Approach for Energy-Aware Workflow Scheduling in Cloud Computing Environments

    PubMed Central

    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. PMID:24319361

  8. 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. PMID:24319361

  9. Worldline approach for numerical computation of electromagnetic Casimir energies: Scalar field coupled to magnetodielectric media

    NASA Astrophysics Data System (ADS)

    Mackrory, Jonathan B.; Bhattacharya, Tanmoy; Steck, Daniel A.

    2016-10-01

    We present a worldline method for the calculation of Casimir energies for scalar fields coupled to magnetodielectric media. The scalar model we consider may be applied in arbitrary geometries, and it corresponds exactly to one polarization of the electromagnetic field in planar layered media. Starting from the field theory for electromagnetism, we work with the two decoupled polarizations in planar media and develop worldline path integrals, which represent the two polarizations separately, for computing both Casimir and Casimir-Polder potentials. We then show analytically that the path integrals for the transverse-electric polarization coupled to a dielectric medium converge to the proper solutions in certain special cases, including the Casimir-Polder potential of an atom near a planar interface, and the Casimir energy due to two planar interfaces. We also evaluate the path integrals numerically via Monte Carlo path-averaging for these cases, studying the convergence and performance of the resulting computational techniques. While these scalar methods are only exact in particular geometries, they may serve as an approximation for Casimir energies for the vector electromagnetic field in other geometries.

  10. Computer Controlled Portable Greenhouse Climate Control System for Enhanced Energy Efficiency

    NASA Astrophysics Data System (ADS)

    Datsenko, Anthony; Myer, Steve; Petties, Albert; Hustek, Ryan; Thompson, Mark

    2010-04-01

    This paper discusses a student project at Kettering University focusing on the design and construction of an energy efficient greenhouse climate control system. In order to maintain acceptable temperatures and stabilize temperature fluctuations in a portable plastic greenhouse economically, a computer controlled climate control system was developed to capture and store thermal energy incident on the structure during daylight periods and release the stored thermal energy during dark periods. The thermal storage mass for the greenhouse system consisted of a water filled base unit. The heat exchanger consisted of a system of PVC tubing. The control system used a programmable LabView computer interface to meet functional specifications that minimized temperature fluctuations and recorded data during operation. The greenhouse was a portable sized unit with a 5' x 5' footprint. Control input sensors were temperature, water level, and humidity sensors and output control devices were fan actuating relays and water fill solenoid valves. A Graphical User Interface was developed to monitor the system, set control parameters, and to provide programmable data recording times and intervals.

  11. Combinatorial-computational-chemoinformatics (C3) approach to finding and analyzing low-energy tautomers.

    PubMed

    Haranczyk, Maciej; Gutowski, Maciej

    2010-06-01

    Finding the most stable tautomer or a set of low-energy tautomers of molecules is critical in many aspects of molecular modelling or virtual screening experiments. Enumeration of low-energy tautomers of neutral molecules in the gas-phase or typical solvents can be performed by applying available organic chemistry knowledge. This kind of enumeration is implemented in a number of software packages and it is relatively reliable. However, in esoteric cases such as charged molecules in uncommon, non-aqueous solvents there is simply not enough available knowledge to make reliable predictions of low energy tautomers. Over the last few years we have been developing an approach to address the latter problem and we successfully applied it to discover the most stable anionic tautomers of nucleic acid bases that might be involved in the process of DNA damage by low-energy electrons and in charge transfer through DNA. The approach involves three steps: (1) combinatorial generation of a library of tautomers, (2) energy-based screening of the library using electronic structure methods, and (3) analysis of the information generated in step (2). In steps 1-3 we employ combinatorial, computational and chemoinformatics techniques, respectively. Therefore, this hybrid approach is named "Combinatorial*Computational*Chemoinformatics", or just abbreviated as C(3) (or C-cube) approach. This article summarizes our developments and most interesting methodological aspects of the C(3) approach. It can serve as an example how to identify the most stable tautomers of molecular systems for which common chemical knowledge had not been sufficient to make definite predictions.

  12. Short-range stabilizing potential for computing energies and lifetimes of temporary anions with extrapolation methods

    NASA Astrophysics Data System (ADS)

    Sommerfeld, Thomas; Ehara, Masahiro

    2015-01-01

    The energy of a temporary anion can be computed by adding a stabilizing potential to the molecular Hamiltonian, increasing the stabilization until the temporary state is turned into a bound state, and then further increasing the stabilization until enough bound state energies have been collected so that these can be extrapolated back to vanishing stabilization. The lifetime can be obtained from the same data, but only if the extrapolation is done through analytic continuation of the momentum as a function of the square root of a shifted stabilizing parameter. This method is known as analytic continuation of the coupling constant, and it requires—at least in principle—that the bound-state input data are computed with a short-range stabilizing potential. In the context of molecules and ab initio packages, long-range Coulomb stabilizing potentials are, however, far more convenient and have been used in the past with some success, although the error introduced by the long-rang nature of the stabilizing potential remains unknown. Here, we introduce a soft-Voronoi box potential that can serve as a short-range stabilizing potential. The difference between a Coulomb and the new stabilization is analyzed in detail for a one-dimensional model system as well as for the 2Πu resonance of CO 2- , and in both cases, the extrapolation results are compared to independently computed resonance parameters, from complex scaling for the model, and from complex absorbing potential calculations for CO 2- . It is important to emphasize that for both the model and for CO 2- , all three sets of results have, respectively, been obtained with the same electronic structure method and basis set so that the theoretical description of the continuum can be directly compared. The new soft-Voronoi-box-based extrapolation is then used to study the influence of the size of diffuse and the valence basis sets on the computed resonance parameters.

  13. Measuring and tuning energy efficiency on large scale high performance computing platforms.

    SciTech Connect

    Laros, James H., III

    2011-08-01

    Recognition of the importance of power in the field of High Performance Computing, whether it be as an obstacle, expense or design consideration, has never been greater and more pervasive. While research has been conducted on many related aspects, there is a stark absence of work focused on large scale High Performance Computing. Part of the reason is the lack of measurement capability currently available on small or large platforms. Typically, research is conducted using coarse methods of measurement such as inserting a power meter between the power source and the platform, or fine grained measurements using custom instrumented boards (with obvious limitations in scale). To collect the measurements necessary to analyze real scientific computing applications at large scale, an in-situ measurement capability must exist on a large scale capability class platform. In response to this challenge, we exploit the unique power measurement capabilities of the Cray XT architecture to gain an understanding of power use and the effects of tuning. We apply these capabilities at the operating system level by deterministically halting cores when idle. At the application level, we gain an understanding of the power requirements of a range of important DOE/NNSA production scientific computing applications running at large scale (thousands of nodes), while simultaneously collecting current and voltage measurements on the hosting nodes. We examine the effects of both CPU and network bandwidth tuning and demonstrate energy savings opportunities of up to 39% with little or no impact on run-time performance. Capturing scale effects in our experimental results was key. Our results provide strong evidence that next generation large-scale platforms should not only approach CPU frequency scaling differently, but could also benefit from the capability to tune other platform components, such as the network, to achieve energy efficient performance.

  14. Relative spike time coding and STDP-based orientation selectivity in the early visual system in natural continuous and saccadic vision: a computational model.

    PubMed

    Masquelier, Timothée

    2012-06-01

    We have built a phenomenological spiking model of the cat early visual system comprising the retina, the Lateral Geniculate Nucleus (LGN) and V1's layer 4, and established four main results (1) When exposed to videos that reproduce with high fidelity what a cat experiences under natural conditions, adjacent Retinal Ganglion Cells (RGCs) have spike-time correlations at a short timescale (~30 ms), despite neuronal noise and possible jitter accumulation. (2) In accordance with recent experimental findings, the LGN filters out some noise. It thus increases the spike reliability and temporal precision, the sparsity, and, importantly, further decreases down to ~15 ms adjacent cells' correlation timescale. (3) Downstream simple cells in V1's layer 4, if equipped with Spike Timing-Dependent Plasticity (STDP), may detect these fine-scale cross-correlations, and thus connect principally to ON- and OFF-centre cells with Receptive Fields (RF) aligned in the visual space, and thereby become orientation selective, in accordance with Hubel and Wiesel (Journal of Physiology 160:106-154, 1962) classic model. Up to this point we dealt with continuous vision, and there was no absolute time reference such as a stimulus onset, yet information was encoded and decoded in the relative spike times. (4) We then simulated saccades to a static image and benchmarked relative spike time coding and time-to-first spike coding w.r.t. to saccade landing in the context of orientation representation. In both the retina and the LGN, relative spike times are more precise, less affected by pre-landing history and global contrast than absolute ones, and lead to robust contrast invariant orientation representations in V1. PMID:21938439

  15. Implementing the Data Center Energy Productivity Metric in a High Performance Computing Data Center

    SciTech Connect

    Sego, Landon H.; Marquez, Andres; Rawson, Andrew; Cader, Tahir; Fox, Kevin M.; Gustafson, William I.; Mundy, Christopher J.

    2013-06-30

    As data centers proliferate in size and number, the improvement of their energy efficiency and productivity has become an economic and environmental imperative. Making these improvements requires metrics that are robust, interpretable, and practical. We discuss the properties of a number of the proposed metrics of energy efficiency and productivity. In particular, we focus on the Data Center Energy Productivity (DCeP) metric, which is the ratio of useful work produced by the data center to the energy consumed performing that work. We describe our approach for using DCeP as the principal outcome of a designed experiment using a highly instrumented, high-performance computing data center. We found that DCeP was successful in clearly distinguishing different operational states in the data center, thereby validating its utility as a metric for identifying configurations of hardware and software that would improve energy productivity. We also discuss some of the challenges and benefits associated with implementing the DCeP metric, and we examine the efficacy of the metric in making comparisons within a data center and between data centers.

  16. A computer simulation appraisal of non-residential low energy cooling systems in California

    SciTech Connect

    Bourassa, Norman; Haves, Philip; Huang, Joe

    2002-05-17

    An appraisal of the potential performance of different Low Energy Cooling (LEC) systems in nonresidential buildings in California is being conducted using computer simulation. The paper presents results from the first phase of the study, which addressed the systems that can be modeled, with the DOE-2.1E simulation program. The following LEC technologies were simulated as variants of a conventional variable-air-volume system with vapor compression cooling and mixing ventilation in the occupied spaces: Air-side indirect and indirect/direct evaporative pre-cooling. Cool beams. Displacement ventilation. Results are presented for four populous climates, represented by Oakland, Sacramento, Pasadena and San Diego. The greatest energy savings are obtained from a combination of displacement ventilation and air-side indirect/direct evaporative pre-cooling. Cool beam systems have the lowest peak demand but do not reduce energy consumption significantly because the reduction in fan energy is offse t by a reduction in air-side free cooling. Overall, the results indicate significant opportunities for LEC technologies to reduce energy consumption and demand in nonresidential new construction and retrofit.

  17. Influence of Finite Element Software on Energy Release Rates Computed Using the Virtual Crack Closure Technique

    NASA Technical Reports Server (NTRS)

    Krueger, Ronald; Goetze, Dirk; Ransom, Jonathon (Technical Monitor)

    2006-01-01

    Strain energy release rates were computed along straight delamination fronts of Double Cantilever Beam, End-Notched Flexure and Single Leg Bending specimens using the Virtual Crack Closure Technique (VCCT). Th e results were based on finite element analyses using ABAQUS# and ANSYS# and were calculated from the finite element results using the same post-processing routine to assure a consistent procedure. Mixed-mode strain energy release rates obtained from post-processing finite elem ent results were in good agreement for all element types used and all specimens modeled. Compared to previous studies, the models made of s olid twenty-node hexahedral elements and solid eight-node incompatible mode elements yielded excellent results. For both codes, models made of standard brick elements and elements with reduced integration did not correctly capture the distribution of the energy release rate acr oss the width of the specimens for the models chosen. The results suggested that element types with similar formulation yield matching results independent of the finite element software used. For comparison, m ixed-mode strain energy release rates were also calculated within ABAQUS#/Standard using the VCCT for ABAQUS# add on. For all specimens mod eled, mixed-mode strain energy release rates obtained from ABAQUS# finite element results using post-processing were almost identical to re sults calculated using the VCCT for ABAQUS# add on.

  18. Pulmonary blood volume imaging with dual-energy computed tomography: spectrum of findings.

    PubMed

    Hagspiel, K D; Flors, L; Housseini, A M; Phull, A; Ali Ahmad, E; Bozlar, U; Norton, P T; Bonatti, H J R

    2012-01-01

    Dual-energy (DE) pulmonary blood volume (PBV) computed tomography (CT) has recently become available on clinical CT systems. The underlying physical principle of DECT is the fact that the photoelectric effect is strongly dependent on the CT energies resulting in different degrees of x-ray attenuation for different materials at different energy levels. DECT thus enables the characterization and quantification of iodine within tissues via imaging at different x-ray energies and analysis of attenuation differences. Technical approaches to DECT include dual-source scanners acquiring two scans with different energy levels simultaneously, and single-source CT scanners using sandwich detectors or rapid voltage switching. DE PBV CT enables the creation of iodine maps of the pulmonary parenchyma. Experience to date shows that these studies can provide additional physiological information in patients with acute or chronic pulmonary embolism beyond the pure morphological assessment a standard CT pulmonary angiography (CTPA) provides. It appears also to be promising for the evaluation of patients with obstructive airways disease. This article reviews the physics and technical aspects of DE PBV CT as well as the appearance of normal and abnormal lung tissue on these studies. Special consideration is given to pitfalls and artefacts.

  19. Measured energy savings and performance of power-managed personal computers and monitors

    SciTech Connect

    Nordman, B.; Piette, M.A.; Kinney, K.

    1996-08-01

    Personal computers and monitors are estimated to use 14 billion kWh/year of electricity, with power management potentially saving $600 million/year by the year 2000. The effort to capture these savings is lead by the US Environmental Protection Agency`s Energy Star program, which specifies a 30W maximum demand for the computer and for the monitor when in a {open_quote}sleep{close_quote} or idle mode. In this paper the authors discuss measured energy use and estimated savings for power-managed (Energy Star compliant) PCs and monitors. They collected electricity use measurements of six power-managed PCs and monitors in their office and five from two other research projects. The devices are diverse in machine type, use patterns, and context. The analysis method estimates the time spent in each system operating mode (off, low-, and full-power) and combines these with real power measurements to derive hours of use per mode, energy use, and energy savings. Three schedules are explored in the {open_quotes}As-operated,{close_quotes} {open_quotes}Standardized,{close_quotes} and `Maximum` savings estimates. Energy savings are established by comparing the measurements to a baseline with power management disabled. As-operated energy savings for the eleven PCs and monitors ranged from zero to 75 kWh/year. Under the standard operating schedule (on 20% of nights and weekends), the savings are about 200 kWh/year. An audit of power management features and configurations for several dozen Energy Star machines found only 11% of CPU`s fully enabled and about two thirds of monitors were successfully power managed. The highest priority for greater power management savings is to enable monitors, as opposed to CPU`s, since they are generally easier to configure, less likely to interfere with system operation, and have greater savings. The difficulties in properly configuring PCs and monitors is the largest current barrier to achieving the savings potential from power management.

  20. The spatial and energy dependence of gold nanoparticle dose enhancement using deterministic computations

    NASA Astrophysics Data System (ADS)

    Cifter, Fulya

    The main objective of this work is to investigate the detailed dose enhancement characteristics of Gold Nanoparticle Aided Radiotherapy using deterministic computations, which offer several advantages over Monte Carlo simulations. In the first chapter, computations were preformed to obtain the parametric representation of gold nanoparticle (GNP) dose enhancement as function of space and incident photon energy, which can be regarded as the Green's function of GNP aided radiotherapy. The Green's function describes the spatial distribution of dose response in water due to a specific photon energy incident on single or clustered GNPs of defined size, located at a given depth in the phantom. In this way, using convolution-superposition, the dose enhancement may be determined for any incident photon spectrum and combinations of GNP sizes and depths. In obtaining the parameterized Green's function, dose enhancement as function of incident energy, GNP size, and GNP depth was calculated at nanometric spatial resolution for a series of monoenergetic beams. In addition, the dose enhancement was also determined for clinical beams in which the incident photon spectra were obtained using Monte Carlo. Based on the systematic computations of DER as function of x-ray energy and GNP size, optimal photon energies and optimal GNP sizes were determined. In the second chapter, dosimetric properties of GNP-laden target volumes (TV) embedded in a water phantom were investigated as a function of GNP concentration, geometry, and volume. In addition, the characteristics of GNP dose enhancement due to clustering versus homogeneous concentrations are studied. These parameters have importance in today's sophisticated beam delivery techniques, when modifying the beam intensity and direction provides a conformal dose delivery during treatment. Coupled electron-photon radiation transport computations were performed in high spatial resolution (1 nm -- 10 mum mesh sizes) using the CEPXS/ONEDANT code

  1. Low-energy light bulbs, computers, tablets and the blue light hazard.

    PubMed

    O'Hagan, J B; Khazova, M; Price, L L A

    2016-02-01

    The introduction of low energy lighting and the widespread use of computer and mobile technologies have changed the exposure of human eyes to light. Occasional claims that the light sources with emissions containing blue light may cause eye damage raise concerns in the media. The aim of the study was to determine if it was appropriate to issue advice on the public health concerns. A number of sources were assessed and the exposure conditions were compared with international exposure limits, and the exposure likely to be received from staring at a blue sky. None of the sources assessed approached the exposure limits, even for extended viewing times.

  2. Using an iterative eigensolver to compute vibrational energies with phase-spaced localized basis functions

    SciTech Connect

    Brown, James Carrington, Tucker

    2015-07-28

    Although phase-space localized Gaussians are themselves poor basis functions, they can be used to effectively contract a discrete variable representation basis [A. Shimshovitz and D. J. Tannor, Phys. Rev. Lett. 109, 070402 (2012)]. This works despite the fact that elements of the Hamiltonian and overlap matrices labelled by discarded Gaussians are not small. By formulating the matrix problem as a regular (i.e., not a generalized) matrix eigenvalue problem, we show that it is possible to use an iterative eigensolver to compute vibrational energy levels in the Gaussian basis.

  3. Low-energy light bulbs, computers, tablets and the blue light hazard.

    PubMed

    O'Hagan, J B; Khazova, M; Price, L L A

    2016-02-01

    The introduction of low energy lighting and the widespread use of computer and mobile technologies have changed the exposure of human eyes to light. Occasional claims that the light sources with emissions containing blue light may cause eye damage raise concerns in the media. The aim of the study was to determine if it was appropriate to issue advice on the public health concerns. A number of sources were assessed and the exposure conditions were compared with international exposure limits, and the exposure likely to be received from staring at a blue sky. None of the sources assessed approached the exposure limits, even for extended viewing times. PMID:26768920

  4. Computational Study of Environmental Effects on Torsional Free Energy Surface of N-Acetyl-N'-methyl-L-alanylamide Dipeptide

    ERIC Educational Resources Information Center

    Carlotto, Silvia; Zerbetto, Mirco

    2014-01-01

    We propose an articulated computational experiment in which both quantum mechanics (QM) and molecular mechanics (MM) methods are employed to investigate environment effects on the free energy surface for the backbone dihedral angles rotation of the small dipeptide N-Acetyl-N'-methyl-L-alanylamide. This computation exercise is appropriate for an…

  5. User's manual: Computer-aided design programs for inductor-energy-storage dc-to-dc electronic power converters

    NASA Technical Reports Server (NTRS)

    Huffman, S.

    1977-01-01

    Detailed instructions on the use of two computer-aided-design programs for designing the energy storage inductor for single winding and two winding dc to dc converters are provided. Step by step procedures are given to illustrate the formatting of user input data. The procedures are illustrated by eight sample design problems which include the user input and the computer program output.

  6. Computer simulation to predict energy use, greenhouse gas emissions and costs for production of fluid milk using alternative processing methods

    Technology Transfer Automated Retrieval System (TEKTRAN)

    Computer simulation is a useful tool for benchmarking the electrical and fuel energy consumption and water use in a fluid milk plant. In this study, a computer simulation model of the fluid milk process based on high temperature short time (HTST) pasteurization was extended to include models for pr...

  7. Energy in Perspective: An Orientation Conference for Educators. Proceedings of a Conference (Tempe, Arizona, June 7-11, 1976).

    ERIC Educational Resources Information Center

    McKlveen, John W., Ed.

    The conference goal was to provide educators with knowledge and motivation about energy in order to establish an awareness of it in their classrooms. Speakers were from universities, research laboratories, utilities, government agencies, and private businesses. Coal, gas and oil, geothermal and solar sources of energy in Arizona were each…

  8. Low-energy electron diffraction study of potassium adsorbed on single-crystal graphite and highly oriented pyrolytic graphite

    SciTech Connect

    Ferralis, N.; Diehl, R.D.; Pussi, K.; Lindroos, M.; Finberg, S.E.; Smerdon, J.; McGrath, R.

    2004-12-15

    Potassium adsorption on graphite has been a model system for the understanding of the interaction of alkali metals with surfaces. The geometries of the (2x2) structure of potassium on both single-crystal graphite (SCG) and highly oriented pyrolytic graphite (HOPG) were investigated for various preparation conditions for graphite temperatures between 55 and 140 K. In all cases, the geometry was found to consist of K atoms in the hollow sites on top of the surface. The K-graphite average perpendicular spacing is 2.79{+-}0.03 A , corresponding to an average C-K distance of 3.13{+-}0.03 A , and the spacing between graphite planes is consistent with the bulk spacing of 3.35 A. No evidence was observed for a sublayer of potassium. The results of dynamical LEED studies for the clean SCG and HOPG surfaces indicate that the surface structures of both are consistent with the truncated bulk structure of graphite.

  9. Strong orientational coordinates and orientational order parameters for symmetric objects

    NASA Astrophysics Data System (ADS)

    Haji-Akbari, Amir; Glotzer, Sharon C.

    2015-12-01

    Recent advancements in the synthesis of anisotropic macromolecules and nanoparticles have spurred an immense interest in theoretical and computational studies of self-assembly. The cornerstone of such studies is the role of shape in self-assembly and in inducing complex order. The problem of identifying different types of order that can emerge in such systems can, however, be challenging. Here, we revisit the problem of quantifying orientational order in systems of building blocks with non-trivial rotational symmetries. We first propose a systematic way of constructing orientational coordinates for such symmetric building blocks. We call the arising tensorial coordinates strong orientational coordinates (SOCs) as they fully and exclusively specify the orientation of a symmetric object. We then use SOCs to describe and quantify local and global orientational order, and spatiotemporal orientational correlations in systems of symmetric building blocks. The SOCs and the orientational order parameters developed in this work are not only useful in performing and analyzing computer simulations of symmetric molecules or particles, but can also be utilized for the efficient storage of rotational information in long trajectories of evolving many-body systems.

  10. Lookup tables to compute high energy cosmic ray induced atmospheric ionization and changes in atmospheric chemistry

    SciTech Connect

    Atri, Dimitra; Melott, Adrian L.; Thomas, Brian C. E-mail: melott@ku.edu

    2010-05-01

    A variety of events such as gamma-ray bursts and supernovae may expose the Earth to an increased flux of high-energy cosmic rays, with potentially important effects on the biosphere. Existing atmospheric chemistry software does not have the capability of incorporating the effects of substantial cosmic ray flux above 10 GeV. An atmospheric code, the NASA-Goddard Space Flight Center two-dimensional (latitude, altitude) time-dependent atmospheric model (NGSFC), is used to study atmospheric chemistry changes. Using CORSIKA, we have created tables that can be used to compute high energy cosmic ray (10 GeV–1 PeV) induced atmospheric ionization and also, with the use of the NGSFC code, can be used to simulate the resulting atmospheric chemistry changes. We discuss the tables, their uses, weaknesses, and strengths.

  11. Dual-energy computed tomography for detection of coronary artery disease

    PubMed Central

    Danad, Ibrahim; Ó Hartaigh, Bríain; Min, James K.

    2016-01-01

    Recent technological advances in computed tomography (CT) technology have fulfilled the prerequisites for the cardiac application of dual-energy CT (DECT) imaging. By exploiting the unique characteristics of materials when exposed to two different x-ray energies, DECT holds great promise for the diagnosis and management of coronary artery disease. It allows for the assessment of myocardial perfusion to discern the hemodynamic significance of coronary disease and possesses high accuracy for the detection and characterization of coronary plaques, while facilitating reductions in radiation dose. As such, DECT enabled cardiac CT to advance beyond the mere detection of coronary stenosis expanding its role in the evaluation and management of coronary atherosclerosis. PMID:26549789

  12. Real Gas Computation Using an Energy Relaxation Method and High-Order WENO Schemes

    NASA Technical Reports Server (NTRS)

    Montarnal, Philippe; Shu, Chi-Wang

    1998-01-01

    In this paper, we use a recently developed energy relaxation theory by Coquel and Perthame and high order weighted essentially non-oscillatory (WENO) schemes to simulate the Euler equations of real gas. The main idea is an energy decomposition into two parts: one part is associated with a simpler pressure law and the other part (the nonlinear deviation) is convected with the flow. A relaxation process is performed for each time step to ensure that the original pressure law is satisfied. The necessary characteristic decomposition for the high order WENO schemes is performed on the characteristic fields based on the first part. The algorithm only calls for the original pressure law once per grid point per time step, without the need to compute its derivatives or any Riemann solvers. Both one and two dimensional numerical examples are shown to illustrate the effectiveness of this approach.

  13. HEPMath 1.4: A mathematica package for semi-automatic computations in high energy physics

    NASA Astrophysics Data System (ADS)

    Wiebusch, Martin

    2015-10-01

    This article introduces the Mathematica package HEPMath which provides a number of utilities and algorithms for High Energy Physics computations in Mathematica. Its functionality is similar to packages like FormCalc or FeynCalc, but it takes a more complete and extensible approach to implementing common High Energy Physics notations in the Mathematica language, in particular those related to tensors and index contractions. It also provides a more flexible method for the generation of numerical code which is based on new features for C code generation in Mathematica. In particular it can automatically generate Python extension modules which make the compiled functions callable from Python, thus eliminating the need to write any code in a low-level language like C or Fortran. It also contains seamless interfaces to LHAPDF, FeynArts, and LoopTools.

  14. PREFACE: International Conference on Computing in High Energy and Nuclear Physics (CHEP 2010)

    NASA Astrophysics Data System (ADS)

    Lin, Simon C.; Shen, Stella; Neufeld, Niko; Gutsche, Oliver; Cattaneo, Marco; Fisk, Ian; Panzer-Steindel, Bernd; Di Meglio, Alberto; Lokajicek, Milos

    2011-12-01

    The International Conference on Computing in High Energy and Nuclear Physics (CHEP) was held at Academia Sinica in Taipei from 18-22 October 2010. CHEP is a major series of international conferences for physicists and computing professionals from the worldwide High Energy and Nuclear Physics community, Computer Science, and Information Technology. The CHEP conference provides an international forum to exchange information on computing progress and needs for the community, and to review recent, ongoing and future activities. CHEP conferences are held at roughly 18 month intervals, alternating between Europe, Asia, America and other parts of the world. Recent CHEP conferences have been held in Prauge, Czech Republic (2009); Victoria, Canada (2007); Mumbai, India (2006); Interlaken, Switzerland (2004); San Diego, California(2003); Beijing, China (2001); Padova, Italy (2000) CHEP 2010 was organized by Academia Sinica Grid Computing Centre. There was an International Advisory Committee (IAC) setting the overall themes of the conference, a Programme Committee (PC) responsible for the content, as well as Conference Secretariat responsible for the conference infrastructure. There were over 500 attendees with a program that included plenary sessions of invited speakers, a number of parallel sessions comprising around 260 oral and 200 poster presentations, and industrial exhibitions. We thank all the presenters, for the excellent scientific content of their contributions to the conference. Conference tracks covered topics on Online Computing, Event Processing, Software Engineering, Data Stores, and Databases, Distributed Processing and Analysis, Computing Fabrics and Networking Technologies, Grid and Cloud Middleware, and Collaborative Tools. The conference included excursions to various attractions in Northern Taiwan, including Sanhsia Tsu Shih Temple, Yingko, Chiufen Village, the Northeast Coast National Scenic Area, Keelung, Yehliu Geopark, and Wulai Aboriginal Village

  15. Equilibrium free energy differences from nonequilibrium computer simulations: Improving convergence by reducing dissipation

    NASA Astrophysics Data System (ADS)

    Vaikuntanathan, Suriyanarayanan

    2011-12-01

    The estimation of equilibrium free energy differences is an important problem in computational thermodynamics, with applications to studies of ligand binding, phase coexistence and phase equilibrium, solvation of small molecules, and computational drug design, among others. Recent advances in nonequilibrium statistical mechanics, in particular the discovery of exact nonequilibrium work fluctuation relations, have made it possible to estimate equilibrium free energy differences from simulations of nonequilibrium processes in which a system of interest is driven irreversibly between two equilibrium states. Estimates of the free energy difference obtained from processes in which the system is driven far from equilibrium often suffer from poor convergence as a consequence of the dissipation that typically accompanies such processes. This thesis is concerned with this problem of poor convergence, and studies methods to improve the efficiency of such estimators. A central theoretical result that guides the development of these methods is a quantitative connection between dissipation and the extent to which the system "lags" behind the actual equilibrium state, at any point in time of the nonequilibrium process. The first strategy involves generating "escorted" trajectories in the nonequilibrium simulation by introducing artificial terms that directly couple the evolution of the system to changes in the external parameter. Estimators for the free energy difference in terms of these artificial trajectories are developed and it is shown that whenever the artificial dynamics manage to reduce the lag, the convergence of the free energy estimate is improved. We demonstrate the effectiveness of this method on a few model systems. In particular, we demonstrate how this method can be used to obtain efficient estimates of solvation free energies of model hard sphere solutes in water and other solvents. In the second strategy, "protocol postprocessing", the trajectories normally

  16. A Computational Approach for Model Update of an LS-DYNA Energy Absorbing Cell

    NASA Technical Reports Server (NTRS)

    Horta, Lucas G.; Jackson, Karen E.; Kellas, Sotiris

    2008-01-01

    NASA and its contractors are working on structural concepts for absorbing impact energy of aerospace vehicles. Recently, concepts in the form of multi-cell honeycomb-like structures designed to crush under load have been investigated for both space and aeronautics applications. Efforts to understand these concepts are progressing from tests of individual cells to tests of systems with hundreds of cells. Because of fabrication irregularities, geometry irregularities, and material properties uncertainties, the problem of reconciling analytical models, in particular LS-DYNA models, with experimental data is a challenge. A first look at the correlation results between single cell load/deflection data with LS-DYNA predictions showed problems which prompted additional work in this area. This paper describes a computational approach that uses analysis of variance, deterministic sampling techniques, response surface modeling, and genetic optimization to reconcile test with analysis results. Analysis of variance provides a screening technique for selection of critical parameters used when reconciling test with analysis. In this study, complete ignorance of the parameter distribution is assumed and, therefore, the value of any parameter within the range that is computed using the optimization procedure is considered to be equally likely. Mean values from tests are matched against LS-DYNA solutions by minimizing the square error using a genetic optimization. The paper presents the computational methodology along with results obtained using this approach.

  17. Software Aspects of IEEE Floating-Point Computations for Numerical Applications in High Energy Physics

    ScienceCinema

    None

    2016-07-12

    Floating-point computations are at the heart of much of the computing done in high energy physics. The correctness, speed and accuracy of these computations are of paramount importance. The lack of any of these characteristics can mean the difference between new, exciting physics and an embarrassing correction. This talk will examine practical aspects of IEEE 754-2008 floating-point arithmetic as encountered in HEP applications. After describing the basic features of IEEE floating-point arithmetic, the presentation will cover: common hardware implementations (SSE, x87) techniques for improving the accuracy of summation, multiplication and data interchange compiler options for gcc and icc affecting floating-point operations hazards to be avoided About the speaker Jeffrey M Arnold is a Senior Software Engineer in the Intel Compiler and Languages group at Intel Corporation. He has been part of the Digital->Compaq->Intel compiler organization for nearly 20 years; part of that time, he worked on both low- and high-level math libraries. Prior to that, he was in the VMS Engineering organization at Digital Equipment Corporation. In the late 1980s, Jeff spent 2½ years at CERN as part of the CERN/Digital Joint Project. In 2008, he returned to CERN to spent 10 weeks working with CERN/openlab. Since that time, he has returned to CERN multiple times to teach at openlab workshops and consult with various LHC experiments. Jeff received his Ph.D. in physics from Case Western Reserve University.

  18. Quantum computing applied to calculations of molecular energies: CH2 benchmark.

    PubMed

    Veis, Libor; Pittner, Jiří

    2010-11-21

    Quantum computers are appealing for their ability to solve some tasks much faster than their classical counterparts. It was shown in [Aspuru-Guzik et al., Science 309, 1704 (2005)] that they, if available, would be able to perform the full configuration interaction (FCI) energy calculations with a polynomial scaling. This is in contrast to conventional computers where FCI scales exponentially. We have developed a code for simulation of quantum computers and implemented our version of the quantum FCI algorithm. We provide a detailed description of this algorithm and the results of the assessment of its performance on the four lowest lying electronic states of CH(2) molecule. This molecule was chosen as a benchmark, since its two lowest lying (1)A(1) states exhibit a multireference character at the equilibrium geometry. It has been shown that with a suitably chosen initial state of the quantum register, one is able to achieve the probability amplification regime of the iterative phase estimation algorithm even in this case.

  19. Method for computing marginal costs associated with on-site energy technologies

    SciTech Connect

    Bright, R.; Davitian, H.

    1980-08-01

    A method for calculating long-run marginal costs for an electric utility is described. The method is especially suitable for computing the marginal costs associated with the use of small on-site energy technologies, i.e., cogenerators, solar heating and hot water systems, wind generators, etc., which are interconnected with electric utilities. In particular, both the costs a utility avoids when power is delivered to it from a facility with an on-site generator and marginal cost to the utility of supplementary power sold to the facility can be calculated. A utility capacity expansion model is used to compute changes in the utility's costs when loads are modified by the use of the on-site technology. Changes in capacity-related costs and production costs are thus computed in an internally consistent manner. The variable nature of the generation/load pattern of the on-site technology is treated explicitly. The method yields several measures of utility costs that can be used to develop rates based on marginal avoided costs for on-site technologies as well as marginal cost rates for conventional utility customers.

  20. Computing the energy of a water molecule using multideterminants: A simple, efficient algorithm

    SciTech Connect

    Clark, Bryan K.; Morales, Miguel A; Mcminis, Jeremy; Kim, Jeongnim; Scuseria, Gustavo E

    2011-01-01

    Quantum Monte Carlo (QMC) methods such as variational Monte Carlo and fixed node diffusion Monte Carlo depend heavily on the quality of the trial wave function. Although Slater-Jastrow wave functions are the most commonly used variational ansatz in electronic structure, more sophisticated wave functions are critical to ascertaining new physics. One such wave function is the multi-Slater- Jastrow wave function which consists of a Jastrow function multiplied by the sum of Slater deter- minants. In this paper we describe a method for working with these wave functions in QMC codes that is easy to implement, efficient both in computational speed as well as memory, and easily par- allelized. The computational cost scales quadratically with particle number making this scaling no worse than the single determinant case and linear with the total number of excitations. Addition- ally, we implement this method and use it to compute the ground state energy of a water molecule. 2011 American Institute of Physics. [doi:10.1063/1.3665391

  1. Software Aspects of IEEE Floating-Point Computations for Numerical Applications in High Energy Physics

    SciTech Connect

    2010-05-11

    Floating-point computations are at the heart of much of the computing done in high energy physics. The correctness, speed and accuracy of these computations are of paramount importance. The lack of any of these characteristics can mean the difference between new, exciting physics and an embarrassing correction. This talk will examine practical aspects of IEEE 754-2008 floating-point arithmetic as encountered in HEP applications. After describing the basic features of IEEE floating-point arithmetic, the presentation will cover: common hardware implementations (SSE, x87) techniques for improving the accuracy of summation, multiplication and data interchange compiler options for gcc and icc affecting floating-point operations hazards to be avoided About the speaker Jeffrey M Arnold is a Senior Software Engineer in the Intel Compiler and Languages group at Intel Corporation. He has been part of the Digital->Compaq->Intel compiler organization for nearly 20 years; part of that time, he worked on both low- and high-level math libraries. Prior to that, he was in the VMS Engineering organization at Digital Equipment Corporation. In the late 1980s, Jeff spent 2½ years at CERN as part of the CERN/Digital Joint Project. In 2008, he returned to CERN to spent 10 weeks working with CERN/openlab. Since that time, he has returned to CERN multiple times to teach at openlab workshops and consult with various LHC experiments. Jeff received his Ph.D. in physics from Case Western Reserve University.

  2. Computer simulation of an alternate-energy-based, high-density brooding facility

    SciTech Connect

    Simmons, J.D.

    1986-01-01

    A computer model was developed to simulate a poultry brooding facility characterized by high-density cage or floor brooding, environmental housing, ventilation heat recovery, solar energy collection, and biogas generation. Repeated simulations revealed the following: (1) Solar collection and ventilation heat recovery could reduce fossil fuel use by 12 and 91%, respectively. Combining solar collection and heat recovery may reduce fossil fuel use by only an additional 1.5%. (2) Methane generation can provide more energy on a yearly basis than is required for supplemental heat for brooding. Seasonal energy demands do not match supplies from methane generation and shortages may occur in winter as well as excesses in summer. A digester operated in the thermophilic temperature range produces more net energy than one operated in the mesophilic range. (3) Operating expenses for the simulated cage facility exceeded conventional brooding. (4) Relative humidity patterns of certain areas create the need for complex controls to properly maintain the internal environment. (5) Feed and fuel account for nearly 100% of the operating expenses of brooding. Controlling heat and ventilation with a microprocessor may be the only way to optimize the environment of a broiler brooding facility.

  3. Computing dispersive, polarizable, and electrostatic shifts of excitation energy in supramolecular systems: PTCDI crystal.

    PubMed

    Megow, Jörg

    2016-09-01

    The gas-to-crystal-shift denotes the shift of electronic excitation energies, i.e., the difference between ground and excited state energies, for a molecule transferred from the gas to the bulk phase. The contributions to the gas-to-crystal-shift comprise electrostatic as well as inductive polarization and dispersive energy shifts of the molecular excitation energies due to interaction with environmental molecules. For the example of 3,4,9,10-perylene-tetracarboxylic-diimide (PTCDI) bulk, the contributions to the gas-to-crystal shift are investigated. In the present work, electrostatic interaction is calculated via Coulomb interaction of partial charges while inductive and dispersive interactions are obtained using respective sum over states expressions. The coupling of higher transition densities for the first 4500 excited states of PTCDI was computed using transition partial charges based on an atomistic model of PTCDI bulk obtained from molecular dynamics simulations. As a result it is concluded that for the investigated model system of a PTCDI crystal, the gas to crystal shift is dominated by dispersive interaction. PMID:27608991

  4. Computing dispersive, polarizable, and electrostatic shifts of excitation energy in supramolecular systems: PTCDI crystal

    NASA Astrophysics Data System (ADS)

    Megow, Jörg

    2016-09-01

    The gas-to-crystal-shift denotes the shift of electronic excitation energies, i.e., the difference between ground and excited state energies, for a molecule transferred from the gas to the bulk phase. The contributions to the gas-to-crystal-shift comprise electrostatic as well as inductive polarization and dispersive energy shifts of the molecular excitation energies due to interaction with environmental molecules. For the example of 3,4,9,10-perylene-tetracarboxylic-diimide (PTCDI) bulk, the contributions to the gas-to-crystal shift are investigated. In the present work, electrostatic interaction is calculated via Coulomb interaction of partial charges while inductive and dispersive interactions are obtained using respective sum over states expressions. The coupling of higher transition densities for the first 4500 excited states of PTCDI was computed using transition partial charges based on an atomistic model of PTCDI bulk obtained from molecular dynamics simulations. As a result it is concluded that for the investigated model system of a PTCDI crystal, the gas to crystal shift is dominated by dispersive interaction.

  5. Multistep energy migration between 3,3‧-diethyl-9-methylthiacarbocyanine iodide monomers in uniaxially oriented polymer films

    NASA Astrophysics Data System (ADS)

    Bojarski, Piotr; Gryczyński, Ignacy; Kułak, Leszek; Synak, Anna; Bharill, Shashank; Rangełowa, Simeonika; Szabelski, Mariusz

    2007-05-01

    Multistep energy migration was studied for 3,3'-diethyl-9-methylthiacarbocyanine iodide (MDTCI) in uniaxially stretched and unstretched poly(vinyl alcohol) films. At low and intermediate concentrations fluorescence anisotropy decay measurements yield completely different results for disordered and ordered systems due to strong redistribution and angular correlation of fluorophores transition moments in ordered polymer matrix. These results and other selected properties of energy transport in uniaxially stretched polymer films were analyzed using the technique of Monte-Carlo simulation.

  6. A computational analysis of low-energy electron scattering from gaseous cyclopropane

    NASA Astrophysics Data System (ADS)

    Curík, R.; Gianturco, F. A.

    2002-02-01

    Absolute elastic cross sections, integral and differential, are computed for electron-cyclopropane collisions at energies from 1.0 up to 15.0 eV, spanning the region where possible shape resonance structures were detected by earlier experiments and calculations. The present results confirm the above findings and locate a resonance of A2' symmetry around 6.0 eV and a broader, weaker resonance of A2'' symmetry around 8 eV. The calculations are further shown to be in good agreement with the existing measurements of the angular distributions of the scattered electrons at energies from 2.0 up to 10.0 eV. The presently computed cross sections also agree with earlier R-matrix calculations (Beyer T, Nestmann B M, Sarpal B K and Peyerimhoff S D 1997 J. Phys. B: At. Mol. Opt. Phys. 30 3431) and with the available integral cross section measurements. A model local exchange potential of very simple usage is shown to provide quite good accord with the exact calculations at the static-exchange level.

  7. Stabilizing dual-energy x-ray computed tomography reconstructions using patch-based regularization

    NASA Astrophysics Data System (ADS)

    Tracey, Brian H.; Miller, Eric L.

    2015-10-01

    Recent years have seen growing interest in exploiting dual- and multi-energy measurements in computed tomography (CT) in order to characterize material properties as well as object shape. Materials characterization is performed by decomposing the scene into constitutive basis functions, such as Compton scatter and photoelectric absorption functions. While well motivated physically, the joint recovery of the spatial distribution of photoelectric and Compton properties is severely complicated by the fact that the data are several orders of magnitude more sensitive to Compton scatter coefficients than to photoelectric absorption, so small errors in Compton estimates can create large artifacts in the photoelectric estimate. To address these issues, we propose a model-based iterative approach which uses patch-based regularization terms to stabilize inversion of photoelectric coefficients, and solve the resulting problem through use of computationally attractive alternating direction method of multipliers (ADMM) solution techniques. Using simulations and experimental data acquired on a commercial scanner, we demonstrate that the proposed processing can lead to more stable material property estimates which should aid materials characterization in future dual- and multi-energy CT systems.

  8. PREFACE: 21st International Conference on Computing in High Energy and Nuclear Physics (CHEP2015)

    NASA Astrophysics Data System (ADS)

    Sakamoto, H.; Bonacorsi, D.; Ueda, I.; Lyon, A.

    2015-12-01

    The International Conference on Computing in High Energy and Nuclear Physics (CHEP) is a major series of international conferences intended to attract physicists and computing professionals to discuss on recent developments and trends in software and computing for their research communities. Experts from the high energy and nuclear physics, computer science, and information technology communities attend CHEP events. This conference series provides an international forum to exchange experiences and the needs of a wide community, and to present and discuss recent, ongoing, and future activities. At the beginning of the successful series of CHEP conferences in 1985, the latest developments in embedded systems, networking, vector and parallel processing were presented in Amsterdam. The software and computing ecosystem massively evolved since then, and along this path each CHEP event has marked a step further. A vibrant community of experts on a wide range of different high-energy and nuclear physics experiments, as well as technology explorer and industry contacts, attend and discuss the present and future challenges, and shape the future of an entire community. In such a rapidly evolving area, aiming to capture the state-of-the-art on software and computing through a collection of proceedings papers on a journal is a big challenge. Due to the large attendance, the final papers appear on the journal a few months after the conference is over. Additionally, the contributions often report about studies at very heterogeneous statuses, namely studies that are completed, or are just started, or yet to be done. It is not uncommon that by the time a specific paper appears on the journal some of the work is over a year old, or the investigation actually happened in different directions and with different methodologies than originally presented at the conference just a few months before. And by the time the proceedings appear in journal form, new ideas and explorations have

  9. Protein:Ligand binding free energies: A stringent test for computational protein design.

    PubMed

    Druart, Karen; Palmai, Zoltan; Omarjee, Eyaz; Simonson, Thomas

    2016-02-01

    A computational protein design method is extended to allow Monte Carlo simulations where two ligands are titrated into a protein binding pocket, yielding binding free energy differences. These provide a stringent test of the physical model, including the energy surface and sidechain rotamer definition. As a test, we consider tyrosyl-tRNA synthetase (TyrRS), which has been extensively redesigned experimentally. We consider its specificity for its substrate l-tyrosine (l-Tyr), compared to the analogs d-Tyr, p-acetyl-, and p-azido-phenylalanine (ac-Phe, az-Phe). We simulate l- and d-Tyr binding to TyrRS and six mutants, and compare the structures and binding free energies to a more rigorous "MD/GBSA" procedure: molecular dynamics with explicit solvent for structures and a Generalized Born + Surface Area model for binding free energies. Next, we consider l-Tyr, ac- and az-Phe binding to six other TyrRS variants. The titration results are sensitive to the precise rotamer definition, which involves a short energy minimization for each sidechain pair to help relax bad contacts induced by the discrete rotamer set. However, when designed mutant structures are rescored with a standard GBSA energy model, results agree well with the more rigorous MD/GBSA. As a third test, we redesign three amino acid positions in the substrate coordination sphere, with either l-Tyr or d-Tyr as the ligand. For two, we obtain good agreement with experiment, recovering the wildtype residue when l-Tyr is the ligand and a d-Tyr specific mutant when d-Tyr is the ligand. For the third, we recover His with either ligand, instead of wildtype Gln.

  10. PREFACE: International Conference on Computing in High Energy and Nuclear Physics (CHEP'09)

    NASA Astrophysics Data System (ADS)

    Gruntorad, Jan; Lokajicek, Milos

    2010-11-01

    The 17th International Conference on Computing in High Energy and Nuclear Physics (CHEP) was held on 21-27 March 2009 in Prague, Czech Republic. CHEP is a major series of international conferences for physicists and computing professionals from the worldwide 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. Recent conferences were held in Victoria, Canada 2007, Mumbai, India in 2006, Interlaken, Switzerland in 2004, San Diego, USA in 2003, Beijing, China in 2001, Padua, Italy in 2000. The CHEP'09 conference had 600 attendees with a program that included plenary sessions of invited oral presentations, a number of parallel sessions comprising 200 oral and 300 poster presentations, and an industrial exhibition. We thanks all the presenters, for the excellent scientific content of their contributions to the conference. Conference tracks covered topics on Online Computing, Event Processing, Software Components, Tools and Databases, Hardware and Computing Fabrics, Grid Middleware and Networking Technologies, Distributed Processing and Analysis and Collaborative Tools. The conference included excursions to Prague and other Czech cities and castles and a banquet held at the Zofin palace in Prague. The next CHEP conference will be held in Taipei, Taiwan on 18-22 October 2010. We would like thank the Ministry of Education Youth and Sports of the Czech Republic and the EU ACEOLE project for the conference support, further to commercial sponsors, the International Advisory Committee, the Local Organizing Committee members representing the five collaborating Czech institutions Jan Gruntorad (co-chair), CESNET, z.s.p.o., Prague Andrej Kugler, Nuclear Physics Institute AS CR v.v.i., Rez Rupert Leitner, Charles University in Prague, Faculty of Mathematics and

  11. Free energy of contact formation in proteins: Efficient computation in the elastic network approximation

    NASA Astrophysics Data System (ADS)

    Hamacher, Kay

    2011-07-01

    Biomolecular simulations have become a major tool in understanding biomolecules and their complexes. However, one can typically only investigate a few mutants or scenarios due to the severe computational demands of such simulations, leading to a great interest in method development to overcome this restriction. One way to achieve this is to reduce the complexity of the systems by an approximation of the forces acting upon the constituents of the molecule. The harmonic approximation used in elastic network models simplifies the physical complexity to the most reduced dynamics of these molecular systems. The reduced polymer modeled this way is typically comprised of mass points representing coarse-grained versions of, e.g., amino acids. In this work, we show how the computation of free energy contributions of contacts between two residues within the molecule can be reduced to a simple lookup operation in a precomputable matrix. Being able to compute such contributions is of great importance: protein design or molecular evolution changes introduce perturbations to these pair interactions, so we need to understand their impact. Perturbation to the interactions occurs due to randomized and fixated changes (in molecular evolution) or designed modifications of the protein structures (in bioengineering). These perturbations are modifications in the topology and the strength of the interactions modeled by the elastic network models. We apply the new algorithm to (1) the bovine trypsin inhibitor, a well-known enzyme in biomedicine, and show the connection to folding properties and the hydrophobic collapse hypothesis and (2) the serine proteinase inhibitor CI-2 and show the correlation to Φ values to characterize folding importance. Furthermore, we discuss the computational complexity and show empirical results for the average case, sampled over a library of 77 structurally diverse proteins. We found a relative speedup of up to 10 000-fold for large proteins with respect to

  12. Aspect-Oriented Programming

    NASA Technical Reports Server (NTRS)

    Elrad, Tzilla (Editor); Filman, Robert E. (Editor); Bader, Atef (Editor)

    2001-01-01

    Computer science has experienced an evolution in programming languages and systems from the crude assembly and machine codes of the earliest computers through concepts such as formula translation, procedural programming, structured programming, functional programming, logic programming, and programming with abstract data types. Each of these steps in programming technology has advanced our ability to achieve clear separation of concerns at the source code level. Currently, the dominant programming paradigm is object-oriented programming - the idea that one builds a software system by decomposing a problem into objects and then writing the code of those objects. Such objects abstract together behavior and data into a single conceptual and physical entity. Object-orientation is reflected in the entire spectrum of current software development methodologies and tools - we have OO methodologies, analysis and design tools, and OO programming languages. Writing complex applications such as graphical user interfaces, operating systems, and distributed applications while maintaining comprehensible source code has been made possible with OOP. Success at developing simpler systems leads to aspirations for greater complexity. Object orientation is a clever idea, but has certain limitations. We are now seeing that many requirements do not decompose neatly into behavior centered on a single locus. Object technology has difficulty localizing concerns invoking global constraints and pandemic behaviors, appropriately segregating concerns, and applying domain-specific knowledge. Post-object programming (POP) mechanisms that look to increase the expressiveness of the OO paradigm are a fertile arena for current research. Examples of POP technologies include domain-specific languages, generative programming, generic programming, constraint languages, reflection and metaprogramming, feature-oriented development, views/viewpoints, and asynchronous message brokering. (Czarneclu and

  13. Computation of binding energies including their enthalpy and entropy components for protein-ligand complexes using support vector machines.

    PubMed

    Koppisetty, Chaitanya A K; Frank, Martin; Kemp, Graham J L; Nyholm, Per-Georg

    2013-10-28

    Computing binding energies of protein-ligand complexes including their enthalpy and entropy terms by means of computational methods is an appealing approach for selecting initial hits and for further optimization in early stages of drug discovery. Despite the importance, computational predictions of thermodynamic components have evaded attention and reasonable solutions. In this study, support vector machines are used for developing scoring functions to compute binding energies and their enthalpy and entropy components of protein-ligand complexes. The binding energies computed from our newly derived scoring functions have better Pearson's correlation coefficients with experimental data than previously reported scoring functions in benchmarks for protein-ligand complexes from the PDBBind database. The protein-ligand complexes with binding energies dominated by enthalpy or entropy term could be qualitatively classified by the newly derived scoring functions with high accuracy. Furthermore, it is found that the inclusion of comprehensive descriptors based on ligand properties in the scoring functions improved the accuracy of classification as well as the prediction of binding energies including their thermodynamic components. The prediction of binding energies including the enthalpy and entropy components using the support vector machine based scoring functions should be of value in the drug discovery process.

  14. U.S. Department of Energy Office of Inspector General report on audit of selected aspects of the unclassified computer security program at a DOE headquarters computing facility

    SciTech Connect

    1995-07-31

    The purpose of this audit was to evaluate the effectiveness of the unclassified computer security program at the Germantown Headquarters Administrative Computer Center (Center). The Department of Energy (DOE) relies on the application systems at the Germantown Headquarters Administrative Computer Center to support its financial, payroll and personnel, security, and procurement functions. The review was limited to an evaluation of the administrative, technical, and physical safeguards governing utilization of the unclassified computer system which hosts many of the Department`s major application systems. The audit identified weaknesses in the Center`s computer security program that increased the risk of unauthorized disclosure or loss of sensitive data. Specifically, the authors found that (1) access to sensitive data was not limited to individuals who had a need for the information, and (2) accurate and complete information was not maintained on the inventory of tapes at the Center. Furthermore, the risk of unauthorized disclosure and loss of sensitive data was increased because other controls, such as physical security, had not been adequately implemented at the Center. Management generally agreed with the audit conclusions and recommendations, and initiated a number of actions to improve computer security at the Center.

  15. Application of laser radiation for investigation of oriented polypropylene membranes

    NASA Astrophysics Data System (ADS)

    Zinchik, Alexander A.; Kuryndin, Ivan S.; Ezhova, Ksenia V.; Elyashevich, Galina K.

    2016-04-01

    The oriented microporous polypropylene film membranes have been prepared in the process based on the melt extrusion. Functional characteristics of the membranes (permeability, overall porosity, sizes of pores) were controlled by the parameters of the preparation process. The samples had a well-developed porous structure and contained a through flow channels. The structure of the films was investigated by laser light scattering in dependence on the orientation degree. Light scattering patterns have been obtained using a low-energy He-Ne laser with the power of 5 mW and the wavelength of 633 nm. The optical setup also included the beam-forming system, and the detection unit connected to a PC. To detect the light scattering pattern, a lens less CCD-camera was used. The scattering patterns have a developed speckle structure, and, therefore, to simplify further studies, intensity should be averaged over a sufficiently large number of patterns using a special computer program. These scattering patterns are characterized by a specific type of symmetry and differ from any patterns typical for oriented crystallizable polymers. It is found that similar patterns are observed for all porous samples regardless of their orientation degree. The size of central maximum of the scattering pattern is dependent on the polymer film orientation degree. The results correlate well with the dependence of the porous films overall porosity on orientation degree.

  16. A computational model to determine energy intake during weight loss123

    PubMed Central

    Thomas, Diana M; Schoeller, Dale A; Redman, Leanne A; Martin, Corby K; Levine, James A; Heymsfield, Steven B

    2010-01-01

    Background: Energy intake (EI) during weight loss is difficult and costly to measure accurately. Objective: The objective was to develop and validate a computational energy balance differential equation model to determine individual EI during weight loss. Design: An algorithm was developed to quantify EI during weight loss based on a validated one-dimensional model for weight change. By using data from a 24-wk calorie-restriction study, we tested the validity of the EI model against 2 criterion measures: 1) EI quantified through food provision from weeks 0–4 and 4–12 and 2) EI quantified through changes in body energy stores [measured with dual-energy X-ray absorptiometry (DXA)] and energy expenditure [measured with doubly labeled water (DLW)] from weeks 4–12 and 12–24. Results: Compared with food provision, the mean (±SD) model errors were 41 ± 118 kcal/d and −22 ± 230 kcal/d from weeks 0–4 and 4–12, respectively. Compared with EI measured with DXA and DLW, the model errors were −71 ± 272 kcal/d and −48 ± 226 kcal/d from weeks 4–12 and 12–24, respectively. In every comparison, the mean error was never significantly different from zero (P values > 0.10). Furthermore, Bland and Altman analysis indicated that error variance did not differ significantly over amounts of EI (P values > 0.26). Almost all individual participants’ values were within CI limits. Conclusion: The validity of the newly developed EI model was supported by experimental observations and can be used to determine an individual participant's EI during weight loss. PMID:20962159

  17. Mathematical and computational aspects of quaternary liquid mixing free energy measurement using light scattering.

    PubMed

    Wahle, Chris W; Ross, David S; Thurston, George M

    2012-07-21

    We provide a mathematical and computational analysis of light scattering measurement of mixing free energies of quaternary isotropic liquids. In previous work, we analyzed mathematical and experimental design considerations for the ternary mixture case [D. Ross, G. Thurston, and C. Lutzer, J. Chem. Phys. 129, 064106 (2008); C. Wahle, D. Ross, and G. Thurston, J. Chem. Phys. 137, 034201 (2012)]. Here, we review and introduce dimension-free general formulations of the fully nonlinear partial differential equation (PDE) and its linearization, a basis for applying the method to composition spaces of any dimension, in principle. With numerical analysis of the PDE as applied to the light scattering implied by a test free energy and dielectric gradient combination, we show that values of the Rayleigh ratio within the quaternary composition tetrahedron can be used to correctly reconstruct the composition dependence of the free energy. We then extend the analysis to the case of a finite number of data points, measured with noise. In this context the linearized PDE describes the relevant diffusion of information from light scattering noise to the free energy. The fully nonlinear PDE creates a special set of curves in the composition tetrahedron, collections of which form characteristics of the nonlinear and linear PDEs, and we show that the information diffusion has a time-like direction along the positive normals to these curves. With use of Monte Carlo simulations of light scattering experiments, we find that for a modest laboratory light scattering setup, about 100-200 samples and 100 s of measurement time are enough to be able to measure the mixing free energy over the entire quaternary composition tetrahedron, to within an L(2) error norm of 10(-3). The present method can help quantify thermodynamics of quaternary isotropic liquid mixtures.

  18. Computations of absolute solvation free energies of small molecules using explicit and implicit solvent model.

    SciTech Connect

    Shivakumar, D.; Deng, Y.; Roux, B.; Biosciences Division; Univ. of Chicago

    2009-01-01

    Accurate determination of absolute solvation free energy plays a critical role in numerous areas of biomolecular modeling and drug discovery. A quantitative representation of ligand and receptor desolvation, in particular, is an essential component of current docking and scoring methods. Furthermore, the partitioning of a drug between aqueous and nonpolar solvents is one of the important factors considered in pharmacokinetics. In this study, the absolute hydration free energy for a set of 239 neutral ligands spanning diverse chemical functional groups commonly found in drugs and drug-like candidates is calculated using the molecular dynamics free energy perturbation method (FEP/MD) with explicit water molecules, and compared to experimental data as well as its counterparts obtained using implicit solvent models. The hydration free energies are calculated from explicit solvent simulations using a staged FEP procedure permitting a separation of the total free energy into polar and nonpolar contributions. The nonpolar component is further decomposed into attractive (dispersive) and repulsive (cavity) components using the Weeks-Chandler-Anderson (WCA) separation scheme. To increase the computational efficiency, all of the FEP/MD simulations are generated using a mixed explicit/implicit solvent scheme with a relatively small number of explicit TIP3P water molecules, in which the influence of the remaining bulk is incorporated via the spherical solvent boundary potential (SSBP). The performances of two fixed-charge force fields designed for small organic molecules, the General Amber force field (GAFF), and the all-atom CHARMm-MSI, are compared. Because of the crucial role of electrostatics in solvation free energy, the results from various commonly used charge generation models based on the semiempirical (AM1-BCC) and QM calculations [charge fitting using ChelpG and RESP] are compared. In addition, the solvation free energies of the test set are also calculated using

  19. Quantitative material analysis by dual-energy computed tomography for industrial NDT applications

    NASA Astrophysics Data System (ADS)

    Nachtrab, F.; Weis, S.; Keßling, P.; Sukowski, F.; Haßler, U.; Fuchs, T.; Uhlmann, N.; Hanke, R.

    2011-05-01

    Dual-energy computed tomography (DECT) is an established method in the field of medical CT to obtain quantitative information on a material of interest instead of mean attenuation coefficients only. In the field of industrial X-ray imaging dual-energy techniques have been used to solve special problems on a case-by-case basis rather than as a standard tool. Our goal is to develop an easy-to-use dual-energy solution that can be handled by the average industrial operator without the need for a specialist. We are aiming at providing dual-energy CT as a measurement tool for those cases where qualitative images are not enough and one needs additional quantitative information (e.g. mass density ρ and atomic number Z) about the sample at hand. Our solution is based on an algorithm proposed by Heismann et al. (2003) [1] for application in medical CT . As input data this algorithm needs two CT data sets, one with low (LE) and one with high effective energy (HE). A first order linearization is applied to the raw data, and two volumes are reconstructed thereafter. The dual-energy analysis is done voxel by voxel, using a pre-calculated function F(Z) that implies the parameters of the low and high energy measurement (such as tube voltage, filtration and detector sensitivity). As a result, two volume data sets are obtained, one providing information about the mass density ρ in each voxel, the other providing the effective atomic number Z of the material therein. One main difference between medical and industrial CT is that the range of materials that can be contained in a sample is much wider and can cover the whole range of elements, from hydrogen to uranium. Heismann's algorithm is limited to the range of elements Z=1-30, because for Z>30 the function F(Z) as given by Heismann is not a bijective function anymore. While this still seems very suitable for medical application, it is not enough to cover the complete range of industrial applications. We therefore investigated the

  20. Grand Challenges of Advanced Computing for Energy Innovation Report from the Workshop Held July 31-August 2, 2012

    SciTech Connect

    Larzelere, Alex R.; Ashby, Steven F.; Christensen, Dana C.; Crawford, Dona L.; Khaleel, Mohammad A.; John, Grosh; Stults, B. Ray; Lee, Steven L.; Hammond, Steven W.; Grover, Benjamin T.; Neely, Rob; Dudney, Lee Ann; Goldstein, Noah C.; Wells, Jack; Peltz, Jim

    2013-03-06

    On July 31-August 2 of 2012, the U.S. Department of Energy (DOE) held a workshop entitled Grand Challenges of Advanced Computing for Energy Innovation. This workshop built on three earlier workshops that clearly identified the potential for the Department and its national laboratories to enable energy innovation. The specific goal of the workshop was to identify the key challenges that the nation must overcome to apply the full benefit of taxpayer-funded advanced computing technologies to U.S. energy innovation in the ways that the country produces, moves, stores, and uses energy. Perhaps more importantly, the workshop also developed a set of recommendations to help the Department overcome those challenges. These recommendations provide an action plan for what the Department can do in the coming years to improve the nation’s energy future.

  1. Multiferroic nanomagnetic logic: Hybrid spintronics-straintronic paradigm for ultra-low energy computing

    NASA Astrophysics Data System (ADS)

    Salehi Fashami, Mohammad

    Excessive energy dissipation in CMOS devices during switching is the primary threat to continued downscaling of computing devices in accordance with Moore's law. In the quest for alternatives to traditional transistor based electronics, nanomagnet-based computing [1, 2] is emerging as an attractive alternative since: (i) nanomagnets are intrinsically more energy-efficient than transistors due to the correlated switching of spins [3], and (ii) unlike transistors, magnets have no leakage and hence have no standby power dissipation. However, large energy dissipation in the clocking circuit appears to be a barrier to the realization of ultra low power logic devices with such nanomagnets. To alleviate this issue, we propose the use of a hybrid spintronics-straintronics or straintronic nanomagnetic logic (SML) paradigm. This uses a piezoelectric layer elastically coupled to an elliptically shaped magnetostrictive nanomagnetic layer for both logic [4-6] and memory [7-8] and other information processing [9-10] applications that could potentially be 2-3 orders of magnitude more energy efficient than current CMOS based devices. This dissertation focuses on studying the feasibility, performance and reliability of such nanomagnetic logic circuits by simulating the nanoscale magnetization dynamics of dipole coupled nanomagnets clocked by stress. Specifically, the topics addressed are: 1. Theoretical study of multiferroic nanomagnetic arrays laid out in specific geometric patterns to implement a "logic wire" for unidirectional information propagation and a universal logic gate [4-6]. 2. Monte Carlo simulations of the magnetization trajectories in a simple system of dipole coupled nanomagnets and NAND gate described by the Landau-Lifshitz-Gilbert (LLG) equations simulated in the presence of random thermal noise to understand the dynamics switching error [11, 12] in such devices. 3. Arriving at a lower bound for energy dissipation as a function of switching error [13] for a

  2. Computational methods for reactive transport modeling: A Gibbs energy minimization approach for multiphase equilibrium calculations

    NASA Astrophysics Data System (ADS)

    Leal, Allan M. M.; Kulik, Dmitrii A.; Kosakowski, Georg

    2016-02-01

    We present a numerical method for multiphase chemical equilibrium calculations based on a Gibbs energy minimization approach. The method can accurately and efficiently determine the stable phase assemblage at equilibrium independently of the type of phases and species that constitute the chemical system. We have successfully applied our chemical equilibrium algorithm in reactive transport simulations to demonstrate its effective use in computationally intensive applications. We used FEniCS to solve the governing partial differential equations of mass transport in porous media using finite element methods in unstructured meshes. Our equilibrium calculations were benchmarked with GEMS3K, the numerical kernel of the geochemical package GEMS. This allowed us to compare our results with a well-established Gibbs energy minimization algorithm, as well as their performance on every mesh node, at every time step of the transport simulation. The benchmark shows that our novel chemical equilibrium algorithm is accurate, robust, and efficient for reactive transport applications, and it is an improvement over the Gibbs energy minimization algorithm used in GEMS3K. The proposed chemical equilibrium method has been implemented in Reaktoro, a unified framework for modeling chemically reactive systems, which is now used as an alternative numerical kernel of GEMS.

  3. Computer simulation program for medium-energy ion scattering and Rutherford backscattering spectrometry

    NASA Astrophysics Data System (ADS)

    Nishimura, Tomoaki

    2016-03-01

    A computer simulation program for ion scattering and its graphical user interface (MEISwin) has been developed. Using this program, researchers have analyzed medium-energy ion scattering and Rutherford backscattering spectrometry at Ritsumeikan University since 1998, and at Rutgers University since 2007. The main features of the program are as follows: (1) stopping power can be chosen from five datasets spanning several decades (from 1977 to 2011), (2) straggling can be chosen from two datasets, (3) spectral shape can be selected as Gaussian or exponentially modified Gaussian, (4) scattering cross sections can be selected as Coulomb or screened, (5) simulations adopt the resonant elastic scattering cross section of 16O(4He, 4He)16O, (6) pileup simulation for RBS spectra is supported, (7) natural and specific isotope abundances are supported, and (8) the charge fraction can be chosen from three patterns (fixed, energy-dependent, and ion fraction with charge-exchange parameters for medium-energy ion scattering). This study demonstrates and discusses the simulations and their results.

  4. Complementary contrast media for metal artifact reduction in dual-energy computed tomography

    PubMed Central

    Lambert, Jack W.; Edic, Peter M.; FitzGerald, Paul F.; Torres, Andrew S.; Yeh, Benjamin M.

    2015-01-01

    Abstract. Metal artifacts have been a problem associated with computed tomography (CT) since its introduction. Recent techniques to mitigate this problem have included utilization of high-energy (keV) virtual monochromatic spectral (VMS) images, produced via dual-energy CT (DECT). A problem with these high-keV images is that contrast enhancement provided by all commercially available contrast media is severely reduced. Contrast agents based on higher atomic number elements can maintain contrast at the higher energy levels where artifacts are reduced. This study evaluated three such candidate elements: bismuth, tantalum, and tungsten, as well as two conventional contrast elements: iodine and barium. A water-based phantom with vials containing these five elements in solution, as well as different artifact-producing metal structures, was scanned with a DECT scanner capable of rapid operating voltage switching. In the VMS datasets, substantial reductions in the contrast were observed for iodine and barium, which suffered from contrast reductions of 97% and 91%, respectively, at 140 versus 40 keV. In comparison under the same conditions, the candidate agents demonstrated contrast enhancement reductions of only 20%, 29%, and 32% for tungsten, tantalum, and bismuth, respectively. At 140 versus 40 keV, metal artifact severity was reduced by 57% to 85% depending on the phantom configuration. PMID:26839905

  5. Principles and Clinical Application of Dual-energy Computed Tomography in the Evaluation of Cerebrovascular Disease

    PubMed Central

    Hsu, Charlie Chia-Tsong; Kwan, Gigi Nga Chi; Singh, Dalveer; Pratap, Jit; Watkins, Trevor William

    2016-01-01

    Dual-energy computed tomography (DECT) simultaneously acquires images at two X-ray energy levels, at both high- and low-peak voltages (kVp). The material attenuation difference obtained from the two X-ray energies can be processed by software to analyze material decomposition and to create additional image datasets, namely, virtual noncontrast, virtual contrast also known as iodine overlay, and bone/calcium subtraction images. DECT has a vast array of clinical applications in imaging cerebrovascular diseases, which includes: (1) Identification of active extravasation of iodinated contrast in various types of intracranial hemorrhage; (2) differentiation between hemorrhagic transformation and iodine staining in acute ischemic stroke following diagnostic and/or therapeutic catheter angiography; (3) identification of culprit lesions in intra-axial hemorrhage; (4) calcium subtraction from atheromatous plaque for the assessment of plaque morphology and improved quantification of luminal stenosis; (5) bone subtraction to improve the depiction of vascular anatomy with more clarity, especially at the skull base; (6) metal artifact reduction utilizing virtual monoenergetic reconstructions for improved luminal assessment postaneurysm coiling or clipping. We discuss the physical principles of DECT and review the clinical applications of DECT for the evaluation of cerebrovascular diseases. PMID:27512615

  6. Complementary contrast media for metal artifact reduction in dual-energy computed tomography.

    PubMed

    Lambert, Jack W; Edic, Peter M; FitzGerald, Paul F; Torres, Andrew S; Yeh, Benjamin M

    2015-07-01

    Metal artifacts have been a problem associated with computed tomography (CT) since its introduction. Recent techniques to mitigate this problem have included utilization of high-energy (keV) virtual monochromatic spectral (VMS) images, produced via dual-energy CT (DECT). A problem with these high-keV images is that contrast enhancement provided by all commercially available contrast media is severely reduced. Contrast agents based on higher atomic number elements can maintain contrast at the higher energy levels where artifacts are reduced. This study evaluated three such candidate elements: bismuth, tantalum, and tungsten, as well as two conventional contrast elements: iodine and barium. A water-based phantom with vials containing these five elements in solution, as well as different artifact-producing metal structures, was scanned with a DECT scanner capable of rapid operating voltage switching. In the VMS datasets, substantial reductions in the contrast were observed for iodine and barium, which suffered from contrast reductions of 97% and 91%, respectively, at 140 versus 40 keV. In comparison under the same conditions, the candidate agents demonstrated contrast enhancement reductions of only 20%, 29%, and 32% for tungsten, tantalum, and bismuth, respectively. At 140 versus 40 keV, metal artifact severity was reduced by 57% to 85% depending on the phantom configuration. PMID:26839905

  7. A modeling approach to energy savings of flying Canada geese using computational fluid dynamics.

    PubMed

    Maeng, Joo-Sung; Park, Jae-Hyung; Jang, Seong-Min; Han, Seog-Young

    2013-03-01

    A flapping flight mechanism of the Canada goose (Branta canadensis) was estimated using a two-jointed arm model in unsteady aerodynamic performance to examine how much energy can be saved in migration. Computational fluid dynamics (CFD) was used to evaluate airflow fields around the wing and in the wake. From the distributions of velocity and pressure on the wing, it was found that about 15% of goose flight energy could be saved by drag reduction from changing the morphology of the wing. From the airflow field in the wake, it was found that a pair of three-dimensional spiral flapping advantage vortices (FAV) was alternately generated. We quantitatively deduced that the optimal depth (the distance along the flight path between birds) was around 4m from the wing tip of a goose ahead, and optimal wing tip spacing (WTS, the distance between wing tips of adjacent birds perpendicular to the flight path) ranged between 0 and -0.40m in the spanwise section. It was found that a goose behind can save about 16% of its energy by induced power from FAV in V-formation. The phase difference of flapping between the goose ahead and behind was estimated at around 90.7° to take full aerodynamic benefit caused by FAV.

  8. Principles and Clinical Application of Dual-energy Computed Tomography in the Evaluation of Cerebrovascular Disease.

    PubMed

    Hsu, Charlie Chia-Tsong; Kwan, Gigi Nga Chi; Singh, Dalveer; Pratap, Jit; Watkins, Trevor William

    2016-01-01

    Dual-energy computed tomography (DECT) simultaneously acquires images at two X-ray energy levels, at both high- and low-peak voltages (kVp). The material attenuation difference obtained from the two X-ray energies can be processed by software to analyze material decomposition and to create additional image datasets, namely, virtual noncontrast, virtual contrast also known as iodine overlay, and bone/calcium subtraction images. DECT has a vast array of clinical applications in imaging cerebrovascular diseases, which includes: (1) Identification of active extravasation of iodinated contrast in various types of intracranial hemorrhage; (2) differentiation between hemorrhagic transformation and iodine staining in acute ischemic stroke following diagnostic and/or therapeutic catheter angiography; (3) identification of culprit lesions in intra-axial hemorrhage; (4) calcium subtraction from atheromatous plaque for the assessment of plaque morphology and improved quantification of luminal stenosis; (5) bone subtraction to improve the depiction of vascular anatomy with more clarity, especially at the skull base; (6) metal artifact reduction utilizing virtual monoenergetic reconstructions for improved luminal assessment postaneurysm coiling or clipping. We discuss the physical principles of DECT and review the clinical applications of DECT for the evaluation of cerebrovascular diseases. PMID:27512615

  9. A Monte Carlo simulation study of the effect of energy windows in computed tomography images based on an energy-resolved photon counting detector.

    PubMed

    Lee, Seung-Wan; Choi, Yu-Na; Cho, Hyo-Min; Lee, Young-Jin; Ryu, Hyun-Ju; Kim, Hee-Joung

    2012-08-01

    The energy-resolved photon counting detector provides the spectral information that can be used to generate images. The novel imaging methods, including the K-edge imaging, projection-based energy weighting imaging and image-based energy weighting imaging, are based on the energy-resolved photon counting detector and can be realized by using various energy windows or energy bins. The location and width of the energy windows or energy bins are important because these techniques generate an image using the spectral information defined by the energy windows or energy bins. In this study, the reconstructed images acquired with K-edge imaging, projection-based energy weighting imaging and image-based energy weighting imaging were simulated using the Monte Carlo simulation. The effect of energy windows or energy bins was investigated with respect to the contrast, coefficient-of-variation (COV) and contrast-to-noise ratio (CNR). The three images were compared with respect to the CNR. We modeled the x-ray computed tomography system based on the CdTe energy-resolved photon counting detector and polymethylmethacrylate phantom, which have iodine, gadolinium and blood. To acquire K-edge images, the lower energy thresholds were fixed at K-edge absorption energy of iodine and gadolinium and the energy window widths were increased from 1 to 25 bins. The energy weighting factors optimized for iodine, gadolinium and blood were calculated from 5, 10, 15, 19 and 33 energy bins. We assigned the calculated energy weighting factors to the images acquired at each energy bin. In K-edge images, the contrast and COV decreased, when the energy window width was increased. The CNR increased as a function of the energy window width and decreased above the specific energy window width. When the number of energy bins was increased from 5 to 15, the contrast increased in the projection-based energy weighting images. There is a little difference in the contrast, when the number of energy bin is

  10. Crystal orientation effects on implantation of low-energy hydrogen, helium and hydrogen/helium mixtures in plasma-facing tungsten surfaces

    NASA Astrophysics Data System (ADS)

    Linn, Brian C.

    The development of plasma-facing materials (PFM) is one of the major challenges in. realizing fusion reactors. Materials deployed in PFMs must be capable of withstanding the high-flux of low-energy hydrogen and helium ions omitted from the plasma. while not hindering the plasma. Tungsten is considered a promising candidate material due to desirable material properties including its high melting temperature, good thermal conductivity and relatively low physical and chemical sputtering yields. This thesis uses molecular dynamic simulations to investigate helium and hydrogen bombardment of tungsten and the underlying physical effects (e.g. sputtering, erosion, blistering). Non-cumulative and cumulative bombardment simulations of helium, hydrogen, and hydrogen/helium bombardment of tungsten were modeled using the molecular dynamics code LAMMPS. Two orientations of monocrystalline bcc tungsten surfaces were considered, (001) and (111). Simulations were performed for temperatures ranging from 600K up to 1500K and helium / hydrogen incident energies of 20eV to 100eV . The results of these simulations showed the effect of temperature and incident particle energy on retention rates and implantation/deposition profiles in tungsten.

  11. Orienting hypnosis.

    PubMed

    Hope, Anna E; Sugarman, Laurence I

    2015-01-01

    This article presents a new frame for understanding hypnosis and its clinical applications. Despite great potential to transform health and care, hypnosis research and clinical integration is impaired in part by centuries of misrepresentation and ignorance about its demonstrated efficacy. The authors contend that advances in the field are primarily encumbered by the lack of distinct boundaries and definitions. Here, hypnosis, trance, and mind are all redefined and grounded in biological, neurological, and psychological phenomena. Solutions are proposed for boundary and language problems associated with hypnosis. The biological role of novelty stimulating an orienting response that, in turn, potentiates systemic plasticity forms the basis for trance. Hypnosis is merely the skill set that perpetuates and influences trance. This formulation meshes with many aspects of Milton Erickson's legacy and Ernest Rossi's recent theory of mind and health. Implications of this hypothesis for clinical skills, professional training, and research are discussed.

  12. Analysis of colliding nuclear matter in terms of symmetry energy and cross-section using computational method

    SciTech Connect

    Sharma, Arun Bharti, Arun; Gautam, Sakshi

    2015-08-28

    Here we perform a systematic study to extract the information for colliding nuclear matter via symmetry energy and nucleon-nucleon cross section in the fragmentation of some asymmetric colliding nuclei (O{sup 16}+Br{sup 80,} {sup 84,} {sup 92}) in the energy range between 50-200 MeV/nucleon. The simulations are carried out using isospin-dependent quantum-molecular dynamics (IQMD) computational approach for central collisions. Our study reveals that fragmentation pattern of neutron-rich colliding nuclei is sensitive to symmetry energy at lower incident energies, whereas isospin dependence of nucleon-nucleon cross section becomes dominant for reactions at higher incident energies.

  13. PREFACE: 21st International Conference on Computing in High Energy and Nuclear Physics (CHEP2015)

    NASA Astrophysics Data System (ADS)

    Sakamoto, H.; Bonacorsi, D.; Ueda, I.; Lyon, A.

    2015-12-01

    The International Conference on Computing in High Energy and Nuclear Physics (CHEP) is a major series of international conferences intended to attract physicists and computing professionals to discuss on recent developments and trends in software and computing for their research communities. Experts from the high energy and nuclear physics, computer science, and information technology communities attend CHEP events. This conference series provides an international forum to exchange experiences and the needs of a wide community, and to present and discuss recent, ongoing, and future activities. At the beginning of the successful series of CHEP conferences in 1985, the latest developments in embedded systems, networking, vector and parallel processing were presented in Amsterdam. The software and computing ecosystem massively evolved since then, and along this path each CHEP event has marked a step further. A vibrant community of experts on a wide range of different high-energy and nuclear physics experiments, as well as technology explorer and industry contacts, attend and discuss the present and future challenges, and shape the future of an entire community. In such a rapidly evolving area, aiming to capture the state-of-the-art on software and computing through a collection of proceedings papers on a journal is a big challenge. Due to the large attendance, the final papers appear on the journal a few months after the conference is over. Additionally, the contributions often report about studies at very heterogeneous statuses, namely studies that are completed, or are just started, or yet to be done. It is not uncommon that by the time a specific paper appears on the journal some of the work is over a year old, or the investigation actually happened in different directions and with different methodologies than originally presented at the conference just a few months before. And by the time the proceedings appear in journal form, new ideas and explorations have

  14. PREFACE: International Conference on Computing in High Energy and Nuclear Physics (CHEP 2010)

    NASA Astrophysics Data System (ADS)

    Lin, Simon C.; Shen, Stella; Neufeld, Niko; Gutsche, Oliver; Cattaneo, Marco; Fisk, Ian; Panzer-Steindel, Bernd; Di Meglio, Alberto; Lokajicek, Milos

    2011-12-01

    The International Conference on Computing in High Energy and Nuclear Physics (CHEP) was held at Academia Sinica in Taipei from 18-22 October 2010. CHEP is a major series of international conferences for physicists and computing professionals from the worldwide High Energy and Nuclear Physics community, Computer Science, and Information Technology. The CHEP conference provides an international forum to exchange information on computing progress and needs for the community, and to review recent, ongoing and future activities. CHEP conferences are held at roughly 18 month intervals, alternating between Europe, Asia, America and other parts of the world. Recent CHEP conferences have been held in Prauge, Czech Republic (2009); Victoria, Canada (2007); Mumbai, India (2006); Interlaken, Switzerland (2004); San Diego, California(2003); Beijing, China (2001); Padova, Italy (2000) CHEP 2010 was organized by Academia Sinica Grid Computing Centre. There was an International Advisory Committee (IAC) setting the overall themes of the conference, a Programme Committee (PC) responsible for the content, as well as Conference Secretariat responsible for the conference infrastructure. There were over 500 attendees with a program that included plenary sessions of invited speakers, a number of parallel sessions comprising around 260 oral and 200 poster presentations, and industrial exhibitions. We thank all the presenters, for the excellent scientific content of their contributions to the conference. Conference tracks covered topics on Online Computing, Event Processing, Software Engineering, Data Stores, and Databases, Distributed Processing and Analysis, Computing Fabrics and Networking Technologies, Grid and Cloud Middleware, and Collaborative Tools. The conference included excursions to various attractions in Northern Taiwan, including Sanhsia Tsu Shih Temple, Yingko, Chiufen Village, the Northeast Coast National Scenic Area, Keelung, Yehliu Geopark, and Wulai Aboriginal Village

  15. Effects of molecular dipole orientation on the exciton binding energy of CH3NH3PbI3

    NASA Astrophysics Data System (ADS)

    Motta, Carlo; Mandal, Pankaj; Sanvito, Stefano

    2016-07-01

    We present a simple interacting tight-binding model for excitons, which is used to investigate the dependence of the exciton binding energy of CH3NH3PbI3 over the disorder induced by the molecular motion at room temperature. The model is fitted to the electronic structure of CH3NH3PbI3 by using data from density-functional theory and Born-Oppenheimer ab initio molecular dynamics, and it is solved in the mean-field approximation. When a finite-scale analysis is performed to extract the energetic of the excitons at experimental concentrations we find that disorder in general reduces the binding energy of about 10%. This suggests that the excitonic properties of CH3NH3PbI3 largely depend on the electronic structure of the PbI3 inorganic lattice.

  16. PREFACE: International Conference on Computing in High Energy and Nuclear Physics (CHEP 2012)

    NASA Astrophysics Data System (ADS)

    Ernst, Michael; Düllmann, Dirk; Rind, Ofer; Wong, Tony

    2012-12-01

    The International Conference on Computing in High Energy and Nuclear Physics (CHEP) was held at New York University on 21- 25 May 2012. CHEP is a major series of international conferences for physicists and computing professionals from the High Energy and Nuclear Physics community and related scientific and technical fields. The CHEP conference provides a forum to exchange information on computing progress and needs for the community, and to review recent, ongoing and future activities. CHEP conferences are held at roughly 18-month intervals, alternating between Europe, Asia, the Americas and other parts of the world. Recent CHEP conferences have been held in Taipei, Taiwan (2010); Prague, Czech Republic (2009); Victoria, Canada (2007); Mumbai, India (2006); Interlaken, Switzerland (2004); San Diego, United States (2003); Beijing, China (2001); Padova, Italy (2000). CHEP 2012 was organized by Brookhaven National Laboratory (BNL) and co-sponsored by New York University. The organizational structure for CHEP consists of an International Advisory Committee (IAC) which sets the overall themes of the conference, a Program Organizing Committee (POC) that oversees the program content, and a Local Organizing Committee (LOC) that is responsible for local arrangements (lodging, transportation and social events) and conference logistics (registration, program scheduling, conference site selection and conference proceedings). There were over 500 attendees with a program that included plenary sessions of invited speakers, a number of parallel sessions comprising around 125 oral and 425 poster presentations and industrial exhibitions. We thank all the presenters for the excellent scientific content of their contributions to the conference. Conference tracks covered topics on Online Computing, Event Processing, Distributed Processing and Analysis on Grids and Clouds, Computer Facilities, Production Grids and Networking, Software Engineering, Data Stores and Databases and

  17. Energy Management of the Multi-Mission Space Exploration Vehicle Using a Goal-Oriented Control System

    NASA Technical Reports Server (NTRS)

    Braman, Julia M. B.; Wagner, David A.

    2010-01-01

    Safe human exploration in space missions requires careful management of limited resources such as breathable air and stored electrical energy. Daily activities for astronauts must be carefully planned with respect to such resources, and usage must be monitored as activities proceed to ensure that they can be completed while maintaining safe resource margins. Such planning and monitoring can be complex because they depend on models of resource usage, the activities being planned, and uncertainties. This paper describes a system - and the technology behind it - for energy management of the NASA-Johnson Space Center's Multi-Mission Space Exploration Vehicles (SEV), that provides, in an onboard advisory mode, situational awareness to astronauts and real-time guidance to mission operators. This new capability was evaluated during this year's Desert RATS (Research and Technology Studies) planetary exploration analog test in Arizona. This software aided ground operators and crew members in modifying the day s activities based on the real-time execution of the plan and on energy data received from the rovers.

  18. A user oriented computer program for the analysis of microwave mixers, and a study of the effects of the series inductance and diode capacitance on the performance of some simple mixers

    NASA Technical Reports Server (NTRS)

    Siegel, P. H.; Kerr, A. R.

    1979-01-01

    A user oriented computer program for analyzing microwave and millimeter wave mixers with a single Schottky barrier diode of known I-V and C-V characteristics is described. The program first performs a nonlinear analysis to determine the diode conductance and capacitance waveforms produced by the local oscillator. A small signal linear analysis is then used to find the conversion loss, port impedances, and input noise temperature of the mixer. Thermal noise from the series resistance of the diode and shot noise from the periodically pumped current in the diode conductance are considered. The effects of the series inductance and diode capacitance on the performance of some simple mixer circuits using a conventional Schottky diode, a Schottky diode in which there is no capacitance variation, and a Mott diode are studied. It is shown that the parametric effects of the voltage dependent capacitance of a conventional Schottky diode may be either detrimental or beneficial depending on the diode and circuit parameters.

  19. Model of the anisotropic behavior of doubly oriented and non-oriented materials using coenergy: Application to a large generator

    SciTech Connect

    Mekhiche, M.; Pera, T.; Marechal, Y.

    1995-05-01

    The anisotropic and nonlinear behavior of doubly oriented and non-oriented sheets are modeled using the coenergy density. These models have been implemented in a finite element computation. A large generator has been modeled and the advantages of doubly oriented sheets compared to the conventional non-oriented ones are shown.

  20. Event parallelism: Distributed memory parallel computing for high energy physics experiments

    SciTech Connect

    Nash, T.

    1989-05-01

    This paper describes the present and expected future development of distributed memory parallel computers for high energy physics experiments. It covers the use of event parallel microprocessor farms, particularly at Fermilab, including both ACP multiprocessors and farms of MicroVAXES. These systems have proven very cost effective in the past. A case is made for moving to the more open environment of UNIX and RISC processors. The 2nd Generation ACP Multiprocessor System, which is based on powerful RISC systems, is described. Given the promise of still more extraordinary increases in processor performance, a new emphasis on point to point, rather than bussed, communication will be required. Developments in this direction are described. 6 figs.

  1. Computational mechanics for geosystems management to support the energy and natural resources mission.

    SciTech Connect

    Stone, Charles Michael

    2010-07-01

    U.S. energy needs - minimizing climate change, mining and extraction technologies, safe waste disposal - require the ability to simulate, model, and predict the behavior of subsurface systems. They propose development of a coupled thermal, hydrological, mechanical, chemistry (THMC) modeling capability for massively parallel applications that can address these critical needs. The goal and expected outcome of this research is a state-of-the-art, extensible, simulation capability, based upon SIERRA Mechanics, to address multiphase, multicomponent reactive transport coupled to nonlinear geomechanics in heterogeneous (geologic) porous materials. The THMC code provides a platform for integrating research in numerical mathematics and algorithms for chemically reactive multiphase systems with computer science research in adaptive coupled solution control and framework architecture.

  2. Dual-energy Computer Tomography and Digital Radiography Applications in Non-destructive Control of Materials

    SciTech Connect

    Duliu, O. G.; Iovea, M.; Neagu, M.; Mateiasi, G.

    2007-04-23

    A multi-purpose home-made dual energy computer have been used to investigate a great diversity of object of scientific interest such as polymers containing variable proportion of fluor and sulfur, fragments of wood, sedimentary cores, as well as various rocks. By using a dedicated version of filtered back-projection algorithm as well as a set of standard samples it was possible to determine both density and effective atomic number distribution over any section (planar or volumic) of investigated objects. In all cases, the maximum precision in determining the local density was about 3.5 % while effective atomic numbers were calculated with an accuracy of 2%. At the same time, the spatial resolution of reconstructed tomographies was about 0.5 mm, while the analyses of images histograms allowed a better quantitative characterization of their internal composition.

  3. Recent Advances in Cardiac Computed Tomography: Dual Energy, Spectral and Molecular CT Imaging

    PubMed Central

    Danad, Ibrahim; Fayad, Zahi A.; Willemink, Martin J.; Min, James K.

    2015-01-01

    Computed tomography (CT) evolved into a powerful diagnostic tool and it is impossible to imagine current clinical practice without CT imaging. Due to its widespread availability, ease of clinical application, superb sensitivity for detection of CAD, and non-invasive nature, CT has become a valuable tool within the armamentarium of the cardiologist. In the last few years, numerous technological advances in CT have occurred—including dual energy CT (DECT), spectral CT and CT-based molecular imaging. By harnessing the advances in technology, cardiac CT has advanced beyond the mere evaluation of coronary stenosis to an imaging modality tool that permits accurate plaque characterization, assessment of myocardial perfusion and even probing of molecular processes that are involved in coronary atherosclerosis. Novel innovations in CT contrast agents and pre-clinical spectral CT devices have paved the way for CT-based molecular imaging. PMID:26068288

  4. Monte carlo computation of the energy deposited by protons in water, bone and adipose

    NASA Astrophysics Data System (ADS)

    Küçer, Rahmi; Küçer, Nermin; Türemen, Görkem

    2013-02-01

    Protons are most suitable for treating deeply-seated tumors due to their unique depth dose distribution. The maximum dose of protons is a pronounced peak, called the Bragg peak, with zero dose behind the peak. The objective of radiation therapy with protons is to deliver the dose to the target volume by using this type of distribution. This is achieved with a finite number of Bragg peaks at the depth of the target volume. The location of the peak in terms of depth depends on the energy of the protons. Simulations are used to determine the depth dose distribution of proton beams passing through tissue, so it is important that experimental data agree with the simulation data. In this study, we used the FLUKA computer code to determine the correct position of the Bragg peak for proton beams passing through water, bone and adipose, and the results were compared with experimental data.

  5. Comparative analysis of economic models in selected solar energy computer programs

    NASA Astrophysics Data System (ADS)

    Powell, J. W.; Barnes, K. A.

    1982-01-01

    The economic evaluation models in five computer programs widely used for analyzing solar energy systems (F-CHART 3.0, F-CHART 4.0, SOLCOST, BLAST, and DOE-2) are compared. Differences in analysis techniques and assumptions among the programs are assessed from the point of view of consistency with the Federal requirements for life cycle costing (10 CFR Part 436), effect on predicted economic performance, and optimal system size, case of use, and general applicability to diverse systems types and building types. The FEDSOL program developed by the National Bureau of Standards specifically to meet the Federal life cycle cost requirements serves as a basis for the comparison. Results of the study are illustrated in test cases of two different types of Federally owned buildings: a single family residence and a low rise office building.

  6. Multiple energy computed tomography with monochromatic x rays from the NSLS

    SciTech Connect

    Dilmanian, F.A.; Nachaliel, E.; Garrett, R.F.; Thomlinson, W.C.; Chapman, L.D.; Moulin, H.R.; Oversluizen, T.; Rarback, H.M.; Rivers, M.; Spanne, P.; Thompson, A.C.; Zeman, H.D.

    1991-12-31

    We used monochromatic x rays from the X17 superconducting wiggler beamline at the National Synchrotron Light Source (NSLS), Brookhaven National Laboratory, for dual-energy quantitative computed tomography (CT) of a 27 mm-diameter phantom containing solutions of different KOH concentrations in cylindrical holes of 5-mm diameter. The CT configuration was a fixed horizontal fan-shaped beam of 1.5 mm height and 30 mm width, and a subject rotating around a vertical axis. The transmitted x rays were detected by a linear-array Si(Li) detector with 120 elements of 0.25 mm width each. We used a two-crystal Bragg-Bragg fixed-exit monochromator with Si<220> crystals. Dual photon absorptiometry (DPA) CT data were taken at 20 and 38 keV. The reconstructed phantom images show the potential of the system for quantitative CT.

  7. Open-cycle ocean thermal energy conversion surface-condenser design analysis and computer program

    NASA Astrophysics Data System (ADS)

    Panchal, C. B.; Rabas, T. J.

    1991-05-01

    This report documents a computer program for designing a surface condenser that condenses low-pressure steam in an ocean thermal energy conversion (OTEC) power plant. The primary emphasis is on the open-cycle (OC) OTEC power system, although the same condenser design can be used for conventional and hybrid cycles because of their highly similar operating conditions. In an OC-OTEC system, the pressure level is very low (deep vacuums), temperature differences are small, and the inlet noncondensable gas concentrations are high. Because current condenser designs, such as the shell-and-tube, are not adequate for such conditions, a plate-fin configuration is selected. This design can be implemented in aluminum, which makes it very cost-effective when compared with other state-of-the-art vacuum steam condenser designs. Support for selecting a plate-fin heat exchanger for OC-OTEC steam condensation can be found in the sizing (geometric details) and rating (heat transfer and pressure drop) calculations presented. These calculations are then used in a computer program to obtain all the necessary thermal performance details for developing design specifications for a plate-fin steam condenser.

  8. Open-cycle ocean thermal energy conversion surface-condenser design analysis and computer program

    SciTech Connect

    Panchal, C.B.; Rabas, T.J.

    1991-05-01

    This report documents a computer program for designing a surface condenser that condenses low-pressure steam in an ocean thermal energy conversion (OTEC) power plant. The primary emphasis is on the open-cycle (OC) OTEC power system, although the same condenser design can be used for conventional and hybrid cycles because of their highly similar operating conditions. In an OC-OTEC system, the pressure level is very low (deep vacuums), temperature differences are small, and the inlet noncondensable gas concentrations are high. Because current condenser designs, such as the shell-and-tube, are not adequate for such conditions, a plate-fin configuration is selected. This design can be implemented in aluminum, which makes it very cost-effective when compared with other state-of-the-art vacuum steam condenser designs. Support for selecting a plate-fin heat exchanger for OC-OTEC steam condensation can be found in the sizing (geometric details) and rating (heat transfer and pressure drop) calculations presented. These calculations are then used in a computer program to obtain all the necessary thermal performance details for developing design specifications for a plate-fin steam condenser. 20 refs., 5 figs., 5 tabs.

  9. FireProt: Energy- and Evolution-Based Computational Design of Thermostable Multiple-Point Mutants

    PubMed Central

    Sebestova, Eva; Bendl, Jaroslav; Khare, Sagar; Chaloupkova, Radka; Prokop, Zbynek; Brezovsky, Jan; Baker, David; Damborsky, Jiri

    2015-01-01

    There is great interest in increasing proteins’ stability to enhance their utility as biocatalysts, therapeutics, diagnostics and nanomaterials. Directed evolution is a powerful, but experimentally strenuous approach. Computational methods offer attractive alternatives. However, due to the limited reliability of predictions and potentially antagonistic effects of substitutions, only single-point mutations are usually predicted in silico, experimentally verified and then recombined in multiple-point mutants. Thus, substantial screening is still required. Here we present FireProt, a robust computational strategy for predicting highly stable multiple-point mutants that combines energy- and evolution-based approaches with smart filtering to identify additive stabilizing mutations. FireProt’s reliability and applicability was demonstrated by validating its predictions against 656 mutations from the ProTherm database. We demonstrate that thermostability of the model enzymes haloalkane dehalogenase DhaA and γ-hexachlorocyclohexane dehydrochlorinase LinA can be substantially increased (ΔT m = 24°C and 21°C) by constructing and characterizing only a handful of multiple-point mutants. FireProt can be applied to any protein for which a tertiary structure and homologous sequences are available, and will facilitate the rapid development of robust proteins for biomedical and biotechnological applications. PMID:26529612

  10. Computational studies of a redox-driven proton pump: Cytochrome c oxidase and biological energy transduction

    NASA Astrophysics Data System (ADS)

    Stuchebrukhov, Alexei A.

    2006-03-01

    Cytochrome c oxidase (CcO) is a redox-driven proton pump, an energy converting molecular machine, which reduces atmospheric oxygen to water and couples the oxygen reduction reaction to the creation of a membrane proton gradient. The proton gradient subsequently drives the synthesis of ATP. The structure of the enzyme has been solved; however, the molecular mechanism of proton pumping is still poorly understood. The correlated electron and proton transport plays a crucial role in the function of the enzyme. Our computer simulations -- combined ab initio and classical, MD and MC- indicate a possible mechanism of CcO. We find that one of the His ligands of the catalytic site, and certain chains of water molecules inside of the enzyme play a crucial role. In this presentation, computational and experimental studies directed toward understanding the mechanism of cytochrome c oxidase will be discussed. D.M. Popovic and A.A. Stuchebrukhov, Proton pumping mechanism and catalytic cycle of cytochrome c oxidase: Coulomb pump model with kinetic gating, FEBS Lett. 2004.

  11. Measurement of breast tissue composition with dual energy cone-beam computed tomography: A postmortem study

    SciTech Connect

    Ding Huanjun; Ducote, Justin L.; Molloi, Sabee

    2013-06-15

    Purpose: To investigate the feasibility of a three-material compositional measurement of water, lipid, and protein content of breast tissue with dual kVp cone-beam computed tomography (CT) for diagnostic purposes. Methods: Simulations were performed on a flat panel-based computed tomography system with a dual kVp technique in order to guide the selection of experimental acquisition parameters. The expected errors induced by using the proposed calibration materials were also estimated by simulation. Twenty pairs of postmortem breast samples were imaged with a flat-panel based dual kVp cone-beam CT system, followed by image-based material decomposition using calibration data obtained from a three-material phantom consisting of water, vegetable oil, and polyoxymethylene plastic. The tissue samples were then chemically decomposed into their respective water, lipid, and protein contents after imaging to allow direct comparison with data from dual energy decomposition. Results: Guided by results from simulation, the beam energies for the dual kVp cone-beam CT system were selected to be 50 and 120 kVp with the mean glandular dose divided equally between each exposure. The simulation also suggested that the use of polyoxymethylene as the calibration material for the measurement of pure protein may introduce an error of -11.0%. However, the tissue decomposition experiments, which employed a calibration phantom made out of water, oil, and polyoxymethylene, exhibited strong correlation with data from the chemical analysis. The average root-mean-square percentage error for water, lipid, and protein contents was 3.58% as compared with chemical analysis. Conclusions: The results of this study suggest that the water, lipid, and protein contents can be accurately measured using dual kVp cone-beam CT. The tissue compositional information may improve the sensitivity and specificity for breast cancer diagnosis.

  12. Measurement of breast tissue composition with dual energy cone-beam computed tomography: A postmortem study

    PubMed Central

    Ding, Huanjun; Ducote, Justin L.; Molloi, Sabee

    2013-01-01

    Purpose: To investigate the feasibility of a three-material compositional measurement of water, lipid, and protein content of breast tissue with dual kVp cone-beam computed tomography (CT) for diagnostic purposes. Methods: Simulations were performed on a flat panel-based computed tomography system with a dual kVp technique in order to guide the selection of experimental acquisition parameters. The expected errors induced by using the proposed calibration materials were also estimated by simulation. Twenty pairs of postmortem breast samples were imaged with a flat-panel based dual kVp cone-beam CT system, followed by image-based material decomposition using calibration data obtained from a three-material phantom consisting of water, vegetable oil, and polyoxymethylene plastic. The tissue samples were then chemically decomposed into their respective water, lipid, and protein contents after imaging to allow direct comparison with data from dual energy decomposition. Results: Guided by results from simulation, the beam energies for the dual kVp cone-beam CT system were selected to be 50 and 120 kVp with the mean glandular dose divided equally between each exposure. The simulation also suggested that the use of polyoxymethylene as the calibration material for the measurement of pure protein may introduce an error of −11.0%. However, the tissue decomposition experiments, which employed a calibration phantom made out of water, oil, and polyoxymethylene, exhibited strong correlation with data from the chemical analysis. The average root-mean-square percentage error for water, lipid, and protein contents was 3.58% as compared with chemical analysis. Conclusions: The results of this study suggest that the water, lipid, and protein contents can be accurately measured using dual kVp cone-beam CT. The tissue compositional information may improve the sensitivity and specificity for breast cancer diagnosis. PMID:23718593

  13. Planning and drilling geothermal energy extraction hole EE-2: a precisely oriented and deviated hole in hot granitic rock

    SciTech Connect

    Helmick, C.; Koczan, S.; Pettitt, R.

    1982-04-01

    During the preceding work (Phase I) of the Hot Dry Rock (HDR) Geothermal Energy Project at Fenton Hill, two holes were drilled to a depth of nearly 3048 m (10,000 ft) and connected by a vertical hydraulic fracture. In this phase, water was pumped through the underground reservoir for approximately 417 days, producing an energy equivalent of 3 to 5 MW(t). Energy Extraction Hole No. 2 (EE-2) is the first of two deep holes that will be used in the Engineering-Resource Development System (Phase II) of the ongoing HDR Project of the Los Alamos National Laboratory. This phase of the work consists of drilling two parallel boreholes, inclined in their lower, open-hole sections at 35/sup 0/ to the vertical and separated by a vertical distance of 366 m (1200 ft) between the inclined parts of the drill holes. The holes will be connected by a series of vertical, hydraulically produced fractures in the Precambrian granitic rock complex. EE-2 was drilled to a depth of 4660 m (15,289 ft), where the bottom-hole temperature is approximately 320/sup 0/C (608/sup 0/F). Directional drilling techniques were used to control the azimuth and deviation of the hole. Upgrading of the temperature capability of existing hardware, and development of new equipment was necessary to complete the drilling of the hole in the extremely hot, hard, and abrasive granitic formation. The drilling history and the problems with bits, directional tools, tubular goods, cementing, and logging are described. A discussion of the problems and recommendations for overcoming them are also presented.

  14. Energy effects associated with e-commerce: a case-study concerning online sales of personal computers in The Netherlands.

    PubMed

    Reijnders, L; Hoogeveen, M J

    2001-07-01

    The introduction of e-commerce is changing purchase and distribution patterns dramatically. One of the observed effects is that logistics become more efficient as products are directly shipped from a manufacturer or wholesaler to an end-user. Another effect is that market transparency increases, which has a downward pressure on prices of many products sold via the Internet. This article addresses the energy implications of e-commerce at the micro level. This is done by quantifying the transport related energy savings in the case of a Dutch online computer reseller and by assessing the extra energy expenditure associated with increased buying power of online buyers. It is found that energy use per article sold by the online computer reseller is lower. However, taking into account indirect effects such as increased consumer buying power, there are scenarios that lead to an overall increase in energy use. PMID:11475088

  15. Energy effects associated with e-commerce: a case-study concerning online sales of personal computers in The Netherlands.

    PubMed

    Reijnders, L; Hoogeveen, M J

    2001-07-01

    The introduction of e-commerce is changing purchase and distribution patterns dramatically. One of the observed effects is that logistics become more efficient as products are directly shipped from a manufacturer or wholesaler to an end-user. Another effect is that market transparency increases, which has a downward pressure on prices of many products sold via the Internet. This article addresses the energy implications of e-commerce at the micro level. This is done by quantifying the transport related energy savings in the case of a Dutch online computer reseller and by assessing the extra energy expenditure associated with increased buying power of online buyers. It is found that energy use per article sold by the online computer reseller is lower. However, taking into account indirect effects such as increased consumer buying power, there are scenarios that lead to an overall increase in energy use.

  16. Soft computing analysis of the possible correlation between temporal and energy release patterns in seismic activity

    NASA Astrophysics Data System (ADS)

    Konstantaras, Anthony; Katsifarakis, Emmanouil; Artzouxaltzis, Xristos; Makris, John; Vallianatos, Filippos; Varley, Martin

    2010-05-01

    This paper is a preliminary investigation of the possible correlation of temporal and energy release patterns of seismic activity involving the preparation processes of consecutive sizeable seismic events [1,2]. The background idea is that during periods of low-level seismic activity, stress processes in the crust accumulate energy at the seismogenic area whilst larger seismic events act as a decongesting mechanism releasing considerable energy [3,4]. A dynamic algorithm is being developed aiming to identify and cluster pre- and post- seismic events to the main earthquake following on research carried out by Zubkov [5] and Dobrovolsky [6,7]. This clustering technique along with energy release equations dependent on Richter's scale [8,9] allow for an estimate to be drawn regarding the amount of the energy being released by the seismic sequence. The above approach is being implemented as a monitoring tool to investigate the behaviour of the underlying energy management system by introducing this information to various neural [10,11] and soft computing models [1,12,13,14]. The incorporation of intelligent systems aims towards the detection and simulation of the possible relationship between energy release patterns and time-intervals among consecutive sizeable earthquakes [1,15]. Anticipated successful training of the imported intelligent systems may result in a real-time, on-line processing methodology [1,16] capable to dynamically approximate the time-interval between the latest and the next forthcoming sizeable seismic event by monitoring the energy release process in a specific seismogenic area. Indexing terms: pattern recognition, long-term earthquake precursors, neural networks, soft computing, earthquake occurrence intervals References [1] Konstantaras A., Vallianatos F., Varley M.R. and Makris J. P.: ‘Soft computing modelling of seismicity in the southern Hellenic arc', IEEE Geoscience and Remote Sensing Letters, vol. 5 (3), pp. 323-327, 2008 [2] Eneva M. and

  17. Soft computing analysis of the possible correlation between temporal and energy release patterns in seismic activity

    NASA Astrophysics Data System (ADS)

    Konstantaras, Anthony; Katsifarakis, Emmanouil; Artzouxaltzis, Xristos; Makris, John; Vallianatos, Filippos; Varley, Martin

    2010-05-01

    This paper is a preliminary investigation of the possible correlation of temporal and energy release patterns of seismic activity involving the preparation processes of consecutive sizeable seismic events [1,2]. The background idea is that during periods of low-level seismic activity, stress processes in the crust accumulate energy at the seismogenic area whilst larger seismic events act as a decongesting mechanism releasing considerable energy [3,4]. A dynamic algorithm is being developed aiming to identify and cluster pre- and post- seismic events to the main earthquake following on research carried out by Zubkov [5] and Dobrovolsky [6,7]. This clustering technique along with energy release equations dependent on Richter's scale [8,9] allow for an estimate to be drawn regarding the amount of the energy being released by the seismic sequence. The above approach is being implemented as a monitoring tool to investigate the behaviour of the underlying energy management system by introducing this information to various neural [10,11] and soft computing models [1,12,13,14]. The incorporation of intelligent systems aims towards the detection and simulation of the possible relationship between energy release patterns and time-intervals among consecutive sizeable earthquakes [1,15]. Anticipated successful training of the imported intelligent systems may result in a real-time, on-line processing methodology [1,16] capable to dynamically approximate the time-interval between the latest and the next forthcoming sizeable seismic event by monitoring the energy release process in a specific seismogenic area. Indexing terms: pattern recognition, long-term earthquake precursors, neural networks, soft computing, earthquake occurrence intervals References [1] Konstantaras A., Vallianatos F., Varley M.R. and Makris J. P.: ‘Soft computing modelling of seismicity in the southern Hellenic arc', IEEE Geoscience and Remote Sensing Letters, vol. 5 (3), pp. 323-327, 2008 [2] Eneva M. and

  18. Monte Carlo method for computing density of states and quench probability of potential energy and enthalpy landscapes.

    PubMed

    Mauro, John C; Loucks, Roger J; Balakrishnan, Jitendra; Raghavan, Srikanth

    2007-05-21

    The thermodynamics and kinetics of a many-body system can be described in terms of a potential energy landscape in multidimensional configuration space. The partition function of such a landscape can be written in terms of a density of states, which can be computed using a variety of Monte Carlo techniques. In this paper, a new self-consistent Monte Carlo method for computing density of states is described that uses importance sampling and a multiplicative update factor to achieve rapid convergence. The technique is then applied to compute the equilibrium quench probability of the various inherent structures (minima) in the landscape. The quench probability depends on both the potential energy of the inherent structure and the volume of its corresponding basin in configuration space. Finally, the methodology is extended to the isothermal-isobaric ensemble in order to compute inherent structure quench probabilities in an enthalpy landscape.

  19. Energy law preserving C{sup 0} finite element schemes for phase field models in two-phase flow computations

    SciTech Connect

    Hua Jinsong; Lin Ping; Liu Chun; Wang Qi

    2011-08-10

    Highlights: {yields} We study phase-field models for multi-phase flow computation. {yields} We develop an energy-law preserving C0 FEM. {yields} We show that the energy-law preserving method work better. {yields} We overcome unphysical oscillation associated with the Cahn-Hilliard model. - Abstract: We use the idea in to develop the energy law preserving method and compute the diffusive interface (phase-field) models of Allen-Cahn and Cahn-Hilliard type, respectively, governing the motion of two-phase incompressible flows. We discretize these two models using a C{sup 0} finite element in space and a modified midpoint scheme in time. To increase the stability in the pressure variable we treat the divergence free condition by a penalty formulation, under which the discrete energy law can still be derived for these diffusive interface models. Through an example we demonstrate that the energy law preserving method is beneficial for computing these multi-phase flow models. We also demonstrate that when applying the energy law preserving method to the model of Cahn-Hilliard type, un-physical interfacial oscillations may occur. We examine the source of such oscillations and a remedy is presented to eliminate the oscillations. A few two-phase incompressible flow examples are computed to show the good performance of our method.

  20. Digital computer simulation of inductor-energy-storage dc-to-dc converters with closed-loop regulators

    NASA Technical Reports Server (NTRS)

    Ohri, A. K.; Owen, H. A.; Wilson, T. G.; Rodriguez, G. E.

    1974-01-01

    The simulation of converter-controller combinations by means of a flexible digital computer program which produces output to a graphic display is discussed. The procedure is an alternative to mathematical analysis of converter systems. The types of computer programming involved in the simulation are described. Schematic diagrams, state equations, and output equations are displayed for four basic forms of inductor-energy-storage dc to dc converters. Mathematical models are developed to show the relationship of the parameters.