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Sample records for computational study electronic

  1. Studies of electron collisions with polyatomic molecules using distributed-memory parallel computers

    International Nuclear Information System (INIS)

    Winstead, C.; Hipes, P.G.; Lima, M.A.P.; McKoy, V.

    1991-01-01

    Elastic electron scattering cross sections from 5--30 eV are reported for the molecules C 2 H 4 , C 2 H 6 , C 3 H 8 , Si 2 H 6 , and GeH 4 , obtained using an implementation of the Schwinger multichannel method for distributed-memory parallel computer architectures. These results, obtained within the static-exchange approximation, are in generally good agreement with the available experimental data. These calculations demonstrate the potential of highly parallel computation in the study of collisions between low-energy electrons and polyatomic gases. The computational methodology discussed is also directly applicable to the calculation of elastic cross sections at higher levels of approximation (target polarization) and of electronic excitation cross sections

  2. Introduction to electronic analogue computers

    CERN Document Server

    Wass, C A A

    1965-01-01

    Introduction to Electronic Analogue Computers, Second Revised Edition is based on the ideas and experience of a group of workers at the Royal Aircraft Establishment, Farnborough, Hants. This edition is almost entirely the work of Mr. K. C. Garner, of the College of Aeronautics, Cranfield. As various advances have been made in the technology involving electronic analogue computers, this book presents discussions on the said progress, including some acquaintance with the capabilities of electronic circuits and equipment. This text also provides a mathematical background including simple differen

  3. Evaluating Electronic Customer Relationship Management Performance: Case Studies from Persian Automotive and Computer Industry

    OpenAIRE

    Safari, Narges; Safari, Fariba; Olesen, Karin; Shahmehr, Fatemeh

    2016-01-01

    This research paper investigates the influence of industry on electronic customer relationship management (e-CRM) performance. A case study approach with two cases was applied to evaluate the influence of e-CRM on customer behavioral and attitudinal loyalty along with customer pyramid. The cases covered two industries consisting of computer and automotive industries. For investigating customer behavioral loyalty and customer pyramid companies database were computed while for examining custome...

  4. Computational Study on Atomic Structures, Electronic Properties, and Chemical Reactions at Surfaces and Interfaces and in Biomaterials

    Science.gov (United States)

    Takano, Yu; Kobayashi, Nobuhiko; Morikawa, Yoshitada

    2018-06-01

    Through computer simulations using atomistic models, it is becoming possible to calculate the atomic structures of localized defects or dopants in semiconductors, chemically active sites in heterogeneous catalysts, nanoscale structures, and active sites in biological systems precisely. Furthermore, it is also possible to clarify physical and chemical properties possessed by these nanoscale structures such as electronic states, electronic and atomic transport properties, optical properties, and chemical reactivity. It is sometimes quite difficult to clarify these nanoscale structure-function relations experimentally and, therefore, accurate computational studies are indispensable in materials science. In this paper, we review recent studies on the relation between local structures and functions for inorganic, organic, and biological systems by using atomistic computer simulations.

  5. National electronic medical records integration on cloud computing system.

    Science.gov (United States)

    Mirza, Hebah; El-Masri, Samir

    2013-01-01

    Few Healthcare providers have an advanced level of Electronic Medical Record (EMR) adoption. Others have a low level and most have no EMR at all. Cloud computing technology is a new emerging technology that has been used in other industry and showed a great success. Despite the great features of Cloud computing, they haven't been utilized fairly yet in healthcare industry. This study presents an innovative Healthcare Cloud Computing system for Integrating Electronic Health Record (EHR). The proposed Cloud system applies the Cloud Computing technology on EHR system, to present a comprehensive EHR integrated environment.

  6. Computer electronics made simple computerbooks

    CERN Document Server

    Bourdillon, J F B

    1975-01-01

    Computer Electronics: Made Simple Computerbooks presents the basics of computer electronics and explains how a microprocessor works. Various types of PROMs, static RAMs, dynamic RAMs, floppy disks, and hard disks are considered, along with microprocessor support devices made by Intel, Motorola and Zilog. Bit slice logic and some AMD bit slice products are also described. Comprised of 14 chapters, this book begins with an introduction to the fundamentals of hardware design, followed by a discussion on the basic building blocks of hardware (NAND, NOR, AND, OR, NOT, XOR); tools and equipment that

  7. GPU-accelerated computation of electron transfer.

    Science.gov (United States)

    Höfinger, Siegfried; Acocella, Angela; Pop, Sergiu C; Narumi, Tetsu; Yasuoka, Kenji; Beu, Titus; Zerbetto, Francesco

    2012-11-05

    Electron transfer is a fundamental process that can be studied with the help of computer simulation. The underlying quantum mechanical description renders the problem a computationally intensive application. In this study, we probe the graphics processing unit (GPU) for suitability to this type of problem. Time-critical components are identified via profiling of an existing implementation and several different variants are tested involving the GPU at increasing levels of abstraction. A publicly available library supporting basic linear algebra operations on the GPU turns out to accelerate the computation approximately 50-fold with minor dependence on actual problem size. The performance gain does not compromise numerical accuracy and is of significant value for practical purposes. Copyright © 2012 Wiley Periodicals, Inc.

  8. Trapped electron decay by the thermally-assisted tunnelling to electron acceptors in glassy matrices. A computer simulation study

    International Nuclear Information System (INIS)

    Feret, B.; Bartczak, W.M.; Kroh, J.

    1991-01-01

    The Redi-Hopefield quantum mechanical model of the thermally-assisted electron transfer has been applied to simulate the decay of trapped electrons by tunnelling to electron acceptor molecules added to the glassy matrix. It was assumed that the electron energy levels in donors and acceptors are statistically distributed and the electron excess energy after transfer is dissipated in the medium by the electron-phonon coupling. The electron decay curves were obtained by the method of computer simulation. It was found that for a given medium there exists a certain preferred value of the electronic excess energy which can be effectively converted into the matrix vibrations. If the mismatch of the electron states on the donor and acceptor coincides with the ''resonance'' energy the overall kinetics of electron transfer is accelerated. (author)

  9. Radiation defects in Te-implanted germanium. Electron microscopy and computer simulation studies

    International Nuclear Information System (INIS)

    Kalitzova, M.G.; Karpuzov, D.S.; Pashov, N.K.

    1985-01-01

    Direct observation of radiation damage induced by heavy ion implantation in crystalline germanium by means of high-resolution electron microscopy is reported. The dark-field lattice imaging mode is used, under conditions suitable for object-like imaging. Conventional TEM is used for estimating the efficiency of creating visibly damaged regions. Heavy ion damage clusters with three types of inner structure are observed: with near-perfect crystalline cores, and with metastable and stable amorphous cores. The MARLOWE computer code is used to simulate the atomic collision cascades and to obtain the lateral spread distributions of point defects created. A comparison of high-resolution electron microscopy (HREM) with computer simulation results shows encouraging agreement for the average cluster dimensions and for the lateral spread of vacancies and interstitials. (author)

  10. A computational study of the electronic properties of one-dimensional armchair phosphorene nanotubes

    Energy Technology Data Exchange (ETDEWEB)

    Yu, Sheng; Zhu, Hao; Eshun, Kwesi; Arab, Abbas; Badwan, Ahmad; Li, Qiliang [Department of Electrical and Computer Engineering, George Mason University, Fairfax, Virginia 22033 (United States)

    2015-10-28

    We have performed a comprehensive first-principle computational study of the electronic properties of one-dimensional phosphorene nanotubes (PNTs), and the strain effect on the mechanical and electrical properties of PNTs, including the elastic modulus, energy bandstructure, and carrier effective mass. The study has demonstrated that the armchair PNTs have semiconducting properties along the axial direction and the carrier mobility can be significantly improved by compressive strain. The hole mobility increases from 40.7 cm{sup 2}/V s to 197.0 cm{sup 2}/V s as the compressive strain increases to −5% at room temperature. The investigations of size effect on armchair PNTs indicated that the conductance increases significantly as the increasing diameter. Overall, this study indicated that the PNTs have very attractive electronic properties for future application in nanomaterials and devices.

  11. The 3d International Workshop on Computational Electronics

    Science.gov (United States)

    Goodnick, Stephen M.

    1994-09-01

    The Third International Workshop on Computational Electronics (IWCE) was held at the Benson Hotel in downtown Portland, Oregon, on May 18, 19, and 20, 1994. The workshop was devoted to a broad range of topics in computational electronics related to the simulation of electronic transport in semiconductors and semiconductor devices, particularly those which use large computational resources. The workshop was supported by the National Science Foundation (NSF), the Office of Naval Research and the Army Research Office, as well as local support from the Oregon Joint Graduate Schools of Engineering and the Oregon Center for Advanced Technology Education. There were over 100 participants in the Portland workshop, of which more than one quarter represented research groups outside of the United States from Austria, Canada, France, Germany, Italy, Japan, Switzerland, and the United Kingdom. There were a total 81 papers presented at the workshop, 9 invited talks, 26 oral presentations and 46 poster presentations. The emphasis of the contributions reflected the interdisciplinary nature of computational electronics with researchers from the Chemistry, Computer Science, Mathematics, Engineering, and Physics communities participating in the workshop.

  12. An Analog Computer for Electronic Engineering Education

    Science.gov (United States)

    Fitch, A. L.; Iu, H. H. C.; Lu, D. D. C.

    2011-01-01

    This paper describes a compact analog computer and proposes its use in electronic engineering teaching laboratories to develop student understanding of applications in analog electronics, electronic components, engineering mathematics, control engineering, safe laboratory and workshop practices, circuit construction, testing, and maintenance. The…

  13. Electronic Computer Originated Mail Service

    Science.gov (United States)

    Seto, Takao

    Electronic mail originated by computer is exactly a new communication media which is a product of combining traditional mailing with electrical communication. Experimental service of this type of mailing started in June 10, 1985 at Ministry of Posts and Telecommunications. Its location in various communication media, its comparison with facsimile type electronic mailing, and status quo of electronic mailing in foreign countries are described. Then, this mailing is briefed centering around the system organization and the services. Additional services to be executed in near future are also mentioned.

  14. Analysis of electronic circuits using digital computers

    International Nuclear Information System (INIS)

    Tapu, C.

    1968-01-01

    Various programmes have been proposed for studying electronic circuits with the help of computers. It is shown here how it possible to use the programme ECAP, developed by I.B.M., for studying the behaviour of an operational amplifier from different point of view: direct current, alternating current and transient state analysis, optimisation of the gain in open loop, study of the reliability. (author) [fr

  15. Electron correlation in molecules: concurrent computation Many-Body Perturbation Theory (ccMBPT) calculations using macrotasking on the NEC SX-3/44 computer

    International Nuclear Information System (INIS)

    Moncrieff, D.; Wilson, S.

    1992-06-01

    The ab initio determination of the electronic structure of molecules is a many-fermion problem involving the approximate description of the motion of the electrons in the field of fixed nuclei. It is an area of research which demands considerable computational resources but having enormous potential in fields as diverse as interstellar chemistry and drug design, catalysis and solid state chemistry, molecular biology and environmental chemistry. Electronic structure calculations almost invariably divide into two main stages: the approximate solution of an independent electron model, in which each electron moves in the average field created by the other electrons in the system, and then, the more computationally demanding determination of a series of corrections to this model, the electron correlation effects. The many-body perturbation theory expansion affords a systematic description of correlation effects, which leads directly to algorithms which are suitable for concurrent computation. We term this concurrent computation Many-Body Perturbation Theory (ccMBPT). The use of a dynamic load balancing technique on the NEC SX-3/44 computer in electron correlation calculations is investigated for the calculation of the most demanding energy component in the most accurate of contemporary ab initio studies. An application to the ground state of the nitrogen molecule is described. We also briefly discuss the extent to which the calculation of the dominant corrections to such studies can be rendered computationally tractable by exploiting both the vector processing and parallel processor capabilities of the NEC SX-3/44 computer. (author)

  16. Have Computer, Will Not Travel: Meeting Electronically.

    Science.gov (United States)

    Kurland, Norman D.

    1983-01-01

    Beginning with two different scenarios depicting a face-to-face conference on the one hand and, on the other, a computer or electronic conference, the author argues the advantages of electronic conferencing and describes some of its uses. (JBM)

  17. Noninvasive coronary angioscopy using electron beam computed tomography and multidetector computed tomography

    NARCIS (Netherlands)

    van Ooijen, PMA; Nieman, K; de Feyter, PJ; Oudkerk, M

    2002-01-01

    With the advent of noninvasive coronary imaging techniques like multidetector computed tomography and electron beam computed tomography, new representation methods such as intracoronary visualization. have been introduced. We explore the possibilities of these novel visualization techniques and

  18. A computer-controlled conformal radiotherapy system. IV: Electronic chart

    International Nuclear Information System (INIS)

    Fraass, Benedick A.; McShan, Daniel L.; Matrone, Gwynne M.; Weaver, Tamar A.; Lewis, James D.; Kessler, Marc L.

    1995-01-01

    Purpose: The design and implementation of a system for electronically tracking relevant plan, prescription, and treatment data for computer-controlled conformal radiation therapy is described. Methods and Materials: The electronic charting system is implemented on a computer cluster coupled by high-speed networks to computer-controlled therapy machines. A methodical approach to the specification and design of an integrated solution has been used in developing the system. The electronic chart system is designed to allow identification and access of patient-specific data including treatment-planning data, treatment prescription information, and charting of doses. An in-house developed database system is used to provide an integrated approach to the database requirements of the design. A hierarchy of databases is used for both centralization and distribution of the treatment data for specific treatment machines. Results: The basic electronic database system has been implemented and has been in use since July 1993. The system has been used to download and manage treatment data on all patients treated on our first fully computer-controlled treatment machine. To date, electronic dose charting functions have not been fully implemented clinically, requiring the continued use of paper charting for dose tracking. Conclusions: The routine clinical application of complex computer-controlled conformal treatment procedures requires the management of large quantities of information for describing and tracking treatments. An integrated and comprehensive approach to this problem has led to a full electronic chart for conformal radiation therapy treatments

  19. Computational Nanotechnology Molecular Electronics, Materials and Machines

    Science.gov (United States)

    Srivastava, Deepak; Biegel, Bryan A. (Technical Monitor)

    2002-01-01

    This presentation covers research being performed on computational nanotechnology, carbon nanotubes and fullerenes at the NASA Ames Research Center. Topics cover include: nanomechanics of nanomaterials, nanotubes and composite materials, molecular electronics with nanotube junctions, kinky chemistry, and nanotechnology for solid-state quantum computers using fullerenes.

  20. Computer conferencing: the "nurse" in the "Electronic School District".

    Science.gov (United States)

    Billings, D M; Phillips, A

    1991-01-01

    As computer-based instructional technologies become increasingly available, they offer new mechanisms for health educators to provide health instruction. This article describes a pilot project in which nurses established a computer conference to provide health instruction to high school students participating in an electronic link of high schools. The article discusses computer conferencing, the "Electronic School District," the design of the nursing conference, and the role of the nurse in distributed health education.

  1. Computational methods of electron/photon transport

    International Nuclear Information System (INIS)

    Mack, J.M.

    1983-01-01

    A review of computational methods simulating the non-plasma transport of electrons and their attendant cascades is presented. Remarks are mainly restricted to linearized formalisms at electron energies above 1 keV. The effectiveness of various metods is discussed including moments, point-kernel, invariant imbedding, discrete-ordinates, and Monte Carlo. Future research directions and the potential impact on various aspects of science and engineering are indicated

  2. E-commerce, paper and energy use: a case study concerning a Dutch electronic computer retailer

    Energy Technology Data Exchange (ETDEWEB)

    Hoogeveen, M.J.; Reijnders, L. [Open University Netherlands, Heerlen (Netherlands)

    2002-07-01

    Impacts of the application of c-commerce on paper and energy use are analysed in a case study concerning a Dutch electronic retailer (e-tailer) of computers. The estimated use of paper associated with the e-tailer concerned was substantially reduced if compared with physical retailing or traditional mail-order retailing. However, the overall effect of e-tailing on paper use strongly depends on customer behaviour. Some characteristics of c-commerce, as practised by the e-tailer concerned, such as diminished floor space requirements, reduced need for personal transport and simplified logistics, improve energy efficiency compared with physical retailing. Substitution of paper information by online information has an energetic effect that is dependent on the time of online information perusal and the extent to which downloaded information is printed. Increasing distances from producers to consumers, outsourcing, and increased use of computers, associated equipment and electronic networks are characteristics of e-commerce that may have an upward effect on energy use. In this case study, the upward effects thereof on energy use were less than the direct energy efficiency gains. However, the indirect effects associated with increased buying power and the rebound effect on transport following from freefalling travel time, greatly exceeded direct energy efficiency gains. (author)

  3. A computer code package for electron transport Monte Carlo simulation

    International Nuclear Information System (INIS)

    Popescu, Lucretiu M.

    1999-01-01

    A computer code package was developed for solving various electron transport problems by Monte Carlo simulation. It is based on condensed history Monte Carlo algorithm. In order to get reliable results over wide ranges of electron energies and target atomic numbers, specific techniques of electron transport were implemented such as: Moliere multiscatter angular distributions, Blunck-Leisegang multiscatter energy distribution, sampling of electron-electron and Bremsstrahlung individual interactions. Path-length and lateral displacement corrections algorithms and the module for computing collision, radiative and total restricted stopping powers and ranges of electrons are also included. Comparisons of simulation results with experimental measurements are finally presented. (author)

  4. Experimental study of matrix carbon field-emission cathodes and computer aided design of electron guns for microwave power devices, exploring these cathodes

    International Nuclear Information System (INIS)

    Grigoriev, Y.A.; Petrosyan, A.I.; Penzyakov, V.V.; Pimenov, V.G.; Rogovin, V.I.; Shesterkin, V.I.; Kudryashov, V.P.; Semyonov, V.C.

    1997-01-01

    The experimental study of matrix carbon field-emission cathodes (MCFECs), which has led to the stable operation of the cathodes with current emission values up to 100 mA, is described. A method of computer aided design of TWT electron guns (EGs) with MCFEC, based on the results of the MCFEC emission experimental study, is presented. The experimental MCFEC emission characteristics are used to define the field gain coefficient K and the cathode effective emission area S eff . The EG program computes the electric field upon the MCFEC surface, multiplies it by the K value and uses the Fowler Nordheim law and the S eff value to calculate the MCFEC current; the electron trajectories are computed as well. copyright 1997 American Vacuum Society

  5. Computer Series, 98. Electronics for Scientists: A Computer-Intensive Approach.

    Science.gov (United States)

    Scheeline, Alexander; Mork, Brian J.

    1988-01-01

    Reports the design for a principles-before-details presentation of electronics for an instrumental analysis class. Uses computers for data collection and simulations. Requires one semester with two 2.5-hour periods and two lectures per week. Includes lab and lecture syllabi. (MVL)

  6. Two-parametric model of electron beam in computational dosimetry for radiation processing

    International Nuclear Information System (INIS)

    Lazurik, V.M.; Lazurik, V.T.; Popov, G.; Zimek, Z.

    2016-01-01

    Computer simulation of irradiation process of various materials with electron beam (EB) can be applied to correct and control the performances of radiation processing installations. Electron beam energy measurements methods are described in the international standards. The obtained results of measurements can be extended by implementation computational dosimetry. Authors have developed the computational method for determination of EB energy on the base of two-parametric fitting of semi-empirical model for the depth dose distribution initiated by mono-energetic electron beam. The analysis of number experiments show that described method can effectively consider random displacements arising from the use of aluminum wedge with a continuous strip of dosimetric film and minimize the magnitude uncertainty value of the electron energy evaluation, calculated from the experimental data. Two-parametric fitting method is proposed for determination of the electron beam model parameters. These model parameters are as follow: E 0 – energy mono-energetic and mono-directional electron source, X 0 – the thickness of the aluminum layer, located in front of irradiated object. That allows obtain baseline data related to the characteristic of the electron beam, which can be later on applied for computer modeling of the irradiation process. Model parameters which are defined in the international standards (like E p – the most probably energy and R p – practical range) can be linked with characteristics of two-parametric model (E 0 , X 0 ), which allows to simulate the electron irradiation process. The obtained data from semi-empirical model were checked together with the set of experimental results. The proposed two-parametric model for electron beam energy evaluation and estimation of accuracy for computational dosimetry methods on the base of developed model are discussed. - Highlights: • Experimental and computational methods of electron energy evaluation. • Development

  7. ELECTRONIC EVIDENCE IN THE JUDICIAL PROCEEDINGS AND COMPUTER FORENSIC ANALYSIS

    Directory of Open Access Journals (Sweden)

    Marija Boban

    2017-01-01

    Full Text Available Today’s perspective of the information society is characterized by the terminology of modern dictionaries of globalization including the terms such as convergence, digitization (media, technology and/or telecommunications and mobility of people or technology. Each word with progress, development, a positive sign of the rise of the information society. On the other hand in a virtual environment traditional evidence in judicial proceedings with the document on paper substrate, are becoming electronic evidence, and their management processes and criteria for admissibility are changing over traditional evidence. The rapid growth of computer data created new opportunities and the growth of new forms of computing, and cyber crime, but also the new ways of proof in court cases, which were unavailable just a few decades. The authors of this paper describe new trends in the development of the information society and the emergence of electronic evidence, with emphasis on the impact of the development of computer crime on electronic evidence; the concept, legal regulation and probative value of electronic evidence, and in particular of electronic documents; and the issue of electronic evidence expertise and electronic documents in court proceedings.

  8. Feasibility study for mega-electron-volt electron beam tomography.

    Science.gov (United States)

    Hampel, U; Bärtling, Y; Hoppe, D; Kuksanov, N; Fadeev, S; Salimov, R

    2012-09-01

    Electron beam tomography is a promising imaging modality for the study of fast technical processes. But for many technical objects of interest x rays of several hundreds of keV energy are required to achieve sufficient material penetration. In this article we report on a feasibility study for fast electron beam computed tomography with a 1 MeV electron beam. The experimental setup comprises an electrostatic accelerator with beam optics, transmission target, and a single x-ray detector. We employed an inverse fan-beam tomography approach with radiographic projections being generated from the linearly moving x-ray source. Angular projections were obtained by rotating the object.

  9. Calculation and construction of electron-diffraction photographs using computer

    International Nuclear Information System (INIS)

    Khayurov, S.S.; Notkin, A.B.

    1981-01-01

    A method of computer construction and indexing of theoretical electronograms for monophase structures with arbitrary type of crystal lattice and for polyphase ones with known orientational coorrelations between phases is presented. Electron-diffraction photograph is presented, obtained from the foil area of two-phase VT22 alloy at β phase orientation in comparison with theoretical electron-diffraction photographs, built ap by computer, with the [100] β phase zone axis and with three variants of α phase orientation relatively to β phase. It is shown that on the experimental electron-diffraction photograph simultaneously presents α-phase three orientations, which reflexes can be indexing correctly [ru

  10. Neuro-Inspired Computing with Stochastic Electronics

    KAUST Repository

    Naous, Rawan

    2016-01-06

    The extensive scaling and integration within electronic systems have set the standards for what is addressed to as stochastic electronics. The individual components are increasingly diverting away from their reliable behavior and producing un-deterministic outputs. This stochastic operation highly mimics the biological medium within the brain. Hence, building on the inherent variability, particularly within novel non-volatile memory technologies, paves the way for unconventional neuromorphic designs. Neuro-inspired networks with brain-like structures of neurons and synapses allow for computations and levels of learning for diverse recognition tasks and applications.

  11. Modified Monte Carlo method for study of electron transport in degenerate electron gas in the presence of electron-electron interactions, application to graphene

    Science.gov (United States)

    Borowik, Piotr; Thobel, Jean-Luc; Adamowicz, Leszek

    2017-07-01

    Standard computational methods used to take account of the Pauli Exclusion Principle into Monte Carlo (MC) simulations of electron transport in semiconductors may give unphysical results in low field regime, where obtained electron distribution function takes values exceeding unity. Modified algorithms were already proposed and allow to correctly account for electron scattering on phonons or impurities. Present paper extends this approach and proposes improved simulation scheme allowing including Pauli exclusion principle for electron-electron (e-e) scattering into MC simulations. Simulations with significantly reduced computational cost recreate correct values of the electron distribution function. Proposed algorithm is applied to study transport properties of degenerate electrons in graphene with e-e interactions. This required adapting the treatment of e-e scattering in the case of linear band dispersion relation. Hence, this part of the simulation algorithm is described in details.

  12. Computation of the average energy for LXY electrons

    International Nuclear Information System (INIS)

    Grau Carles, A.; Grau, A.

    1996-01-01

    The application of an atomic rearrangement model in which we only consider the three shells K, L and M, to compute the counting efficiency for electron capture nuclides, requires a fine averaged energy value for LMN electrons. In this report, we illustrate the procedure with two example, ''125 I and ''109 Cd. (Author) 4 refs

  13. Electronics and computer

    International Nuclear Information System (INIS)

    Asano, Yuzo

    1980-01-01

    The requirement for the data collection and handling system of TRISTAN is discussed. In April, 1979, the first general meeting was held at KEK to organize the workshop on the future electronics for large scale, high energy experiments. Three sub-groups were formed, and those are the Group 1 for the study of fast logics, the Group 2 for the pre-processing and temporary storage of data, and the Group 3 for the data acquisition system. The general trends of the future system are the reduction of data size and the reduction of trigger rate. The important points for processing the fast data are fast block transfer, parallel processing and pre-processing. The U.S. Fast System Design Group has proposed some features for the future system called Fastbus. The Time Projection Chamber proposed for a PEP Facility gives a typical example of the future detectors for colliding beam machines. It is a large drift chamber in a solenoidal magnetic field. The method of data processing is interesting. By extrapolating the past experiences, the requirements for the host computer for the data acquisition system can be made. (Kato, T.)

  14. Capabilities and Advantages of Cloud Computing in the Implementation of Electronic Health Record.

    Science.gov (United States)

    Ahmadi, Maryam; Aslani, Nasim

    2018-01-01

    With regard to the high cost of the Electronic Health Record (EHR), in recent years the use of new technologies, in particular cloud computing, has increased. The purpose of this study was to review systematically the studies conducted in the field of cloud computing. The present study was a systematic review conducted in 2017. Search was performed in the Scopus, Web of Sciences, IEEE, Pub Med and Google Scholar databases by combination keywords. From the 431 article that selected at the first, after applying the inclusion and exclusion criteria, 27 articles were selected for surveyed. Data gathering was done by a self-made check list and was analyzed by content analysis method. The finding of this study showed that cloud computing is a very widespread technology. It includes domains such as cost, security and privacy, scalability, mutual performance and interoperability, implementation platform and independence of Cloud Computing, ability to search and exploration, reducing errors and improving the quality, structure, flexibility and sharing ability. It will be effective for electronic health record. According to the findings of the present study, higher capabilities of cloud computing are useful in implementing EHR in a variety of contexts. It also provides wide opportunities for managers, analysts and providers of health information systems. Considering the advantages and domains of cloud computing in the establishment of HER, it is recommended to use this technology.

  15. Electronic digital computers their use in science and engineering

    CERN Document Server

    Alt, Franz L

    1958-01-01

    Electronic Digital Computers: Their Use in Science and Engineering describes the principles underlying computer design and operation. This book describes the various applications of computers, the stages involved in using them, and their limitations. The machine is composed of the hardware which is run by a program. This text describes the use of magnetic drum for storage of data and some computing. The functions and components of the computer include automatic control, memory, input of instructions by using punched cards, and output from resulting information. Computers operate by using numbe

  16. Psychiatrists' Comfort Using Computers and Other Electronic Devices in Clinical Practice.

    Science.gov (United States)

    Duffy, Farifteh F; Fochtmann, Laura J; Clarke, Diana E; Barber, Keila; Hong, Seung-Hee; Yager, Joel; Mościcki, Eve K; Plovnick, Robert M

    2016-09-01

    This report highlights findings from the Study of Psychiatrists' Use of Informational Resources in Clinical Practice, a cross-sectional Web- and paper-based survey that examined psychiatrists' comfort using computers and other electronic devices in clinical practice. One-thousand psychiatrists were randomly selected from the American Medical Association Physician Masterfile and asked to complete the survey between May and August, 2012. A total of 152 eligible psychiatrists completed the questionnaire (response rate 22.2 %). The majority of psychiatrists reported comfort using computers for educational and personal purposes. However, 26 % of psychiatrists reported not using or not being comfortable using computers for clinical functions. Psychiatrists under age 50 were more likely to report comfort using computers for all purposes than their older counterparts. Clinical tasks for which computers were reportedly used comfortably, specifically by psychiatrists younger than 50, included documenting clinical encounters, prescribing, ordering laboratory tests, accessing read-only patient information (e.g., test results), conducting internet searches for general clinical information, accessing online patient educational materials, and communicating with patients or other clinicians. Psychiatrists generally reported comfort using computers for personal and educational purposes. However, use of computers in clinical care was less common, particularly among psychiatrists 50 and older. Information and educational resources need to be available in a variety of accessible, user-friendly, computer and non-computer-based formats, to support use across all ages. Moreover, ongoing training and technical assistance with use of electronic and mobile device technologies in clinical practice is needed. Research on barriers to clinical use of computers is warranted.

  17. Psychiatrists’ Comfort Using Computers and Other Electronic Devices in Clinical Practice

    Science.gov (United States)

    Fochtmann, Laura J.; Clarke, Diana E.; Barber, Keila; Hong, Seung-Hee; Yager, Joel; Mościcki, Eve K.; Plovnick, Robert M.

    2015-01-01

    This report highlights findings from the Study of Psychiatrists’ Use of Informational Resources in Clinical Practice, a cross-sectional Web- and paper-based survey that examined psychiatrists’ comfort using computers and other electronic devices in clinical practice. One-thousand psychiatrists were randomly selected from the American Medical Association Physician Masterfile and asked to complete the survey between May and August, 2012. A total of 152 eligible psychiatrists completed the questionnaire (response rate 22.2 %). The majority of psychiatrists reported comfort using computers for educational and personal purposes. However, 26 % of psychiatrists reported not using or not being comfortable using computers for clinical functions. Psychiatrists under age 50 were more likely to report comfort using computers for all purposes than their older counterparts. Clinical tasks for which computers were reportedly used comfortably, specifically by psychiatrists younger than 50, included documenting clinical encounters, prescribing, ordering laboratory tests, accessing read-only patient information (e.g., test results), conducting internet searches for general clinical information, accessing online patient educational materials, and communicating with patients or other clinicians. Psychiatrists generally reported comfort using computers for personal and educational purposes. However, use of computers in clinical care was less common, particularly among psychiatrists 50 and older. Information and educational resources need to be available in a variety of accessible, user-friendly, computer and non-computer-based formats, to support use across all ages. Moreover, ongoing training and technical assistance with use of electronic and mobile device technologies in clinical practice is needed. Research on barriers to clinical use of computers is warranted. PMID:26667248

  18. Computer Conferencing and Electronic Messaging. Conference Proceedings (Guelph, Ontario, Canada, January 22-23, 1985).

    Science.gov (United States)

    Guelph Univ. (Ontario).

    This 21-paper collection examines various issues in electronic networking and conferencing with computers, including design issues, conferencing in education, electronic messaging, computer conferencing applications, social issues of computer conferencing, and distributed computer conferencing. In addition to a keynote address, "Computer…

  19. A computer simulation of auger electron spectroscopy

    Energy Technology Data Exchange (ETDEWEB)

    Ragheb, M S; Bakr, M H.S. [Dept. Of Accellerators and Ion Sources, Division of Basic Nuclear Sciences, NRC, Atomic Energy Authority, (Egypt)

    1997-12-31

    A simulation study of Auger electron spectroscopy was performed to reveal how far the dependency between the different parameters governing the experimental behavior affects the peaks. The experimental procedure followed by the AC modulation technique were reproduced by means of a computer program. It generates the assumed output Auger electron peaks, exposes them to a retarding AC modulated field and collects the resulting modulated signals. The program produces the lock-in treatment in order to demodulate the signals revealing the Auger peaks. It analyzes the spectrum obtained giving the peak positions and energies. Comparison between results of simulation and the experimental data showed good agreement. The peaks of the spectrum obtained depend upon the amplitude, frequency and resolution of the applied modulated signal. The peak shape is effected by the rise time, the slope and the starting potential of the retarding field. 4 figs.

  20. Rational design of metal-organic electronic devices: A computational perspective

    Science.gov (United States)

    Chilukuri, Bhaskar

    Organic and organometallic electronic materials continue to attract considerable attention among researchers due to their cost effectiveness, high flexibility, low temperature processing conditions and the continuous emergence of new semiconducting materials with tailored electronic properties. In addition, organic semiconductors can be used in a variety of important technological devices such as solar cells, field-effect transistors (FETs), flash memory, radio frequency identification (RFID) tags, light emitting diodes (LEDs), etc. However, organic materials have thus far not achieved the reliability and carrier mobility obtainable with inorganic silicon-based devices. Hence, there is a need for finding alternative electronic materials other than organic semiconductors to overcome the problems of inferior stability and performance. In this dissertation, I research the development of new transition metal based electronic materials which due to the presence of metal-metal, metal-pi, and pi-pi interactions may give rise to superior electronic and chemical properties versus their organic counterparts. Specifically, I performed computational modeling studies on platinum based charge transfer complexes and d 10 cyclo-[M(mu-L)]3 trimers (M = Ag, Au and L = monoanionic bidentate bridging (C/N~C/N) ligand). The research done is aimed to guide experimental chemists to make rational choices of metals, ligands, substituents in synthesizing novel organometallic electronic materials. Furthermore, the calculations presented here propose novel ways to tune the geometric, electronic, spectroscopic, and conduction properties in semiconducting materials. In addition to novel material development, electronic device performance can be improved by making a judicious choice of device components. I have studied the interfaces of a p-type metal-organic semiconductor viz cyclo-[Au(mu-Pz)] 3 trimer with metal electrodes at atomic and surface levels. This work was aimed to guide the device

  1. Computer simulation of high resolution transmission electron micrographs: theory and analysis

    International Nuclear Information System (INIS)

    Kilaas, R.

    1985-03-01

    Computer simulation of electron micrographs is an invaluable aid in their proper interpretation and in defining optimum conditions for obtaining images experimentally. Since modern instruments are capable of atomic resolution, simulation techniques employing high precision are required. This thesis makes contributions to four specific areas of this field. First, the validity of a new method for simulating high resolution electron microscope images has been critically examined. Second, three different methods for computing scattering amplitudes in High Resolution Transmission Electron Microscopy (HRTEM) have been investigated as to their ability to include upper Laue layer (ULL) interaction. Third, a new method for computing scattering amplitudes in high resolution transmission electron microscopy has been examined. Fourth, the effect of a surface layer of amorphous silicon dioxide on images of crystalline silicon has been investigated for a range of crystal thicknesses varying from zero to 2 1/2 times that of the surface layer

  2. Maximal thickness of the normal human pericardium assessed by electron-beam computed tomography

    International Nuclear Information System (INIS)

    Delille, J.P.; Hernigou, A.; Sene, V.; Chatellier, G.; Boudeville, J.C.; Challande, P.; Plainfosse, M.C.

    1999-01-01

    The purpose of this study was to determine the maximal value of normal pericardial thickness with an electron-beam computed tomography unit allowing fast scan times of 100 ms to reduce cardiac motion artifacts. Electron-beam computed tomography was performed in 260 patients with hypercholesterolemia and/or hypertension, as these pathologies have no effect on pericardial thickness. The pixel size was 0.5 mm. Measurements could be performed in front of the right ventricle, the right atrioventricular groove, the right atrium, the left ventricle, and the interventricular groove. Maximal thickness of normal pericardium was defined at the 95th percentile. Inter-observer and intra-observer reproducibility studies were assessed from additional CT scans by the Bland and Altman method [24]. The maximal thickness of the normal pericardium was 2 mm for 95 % of cases. For the reproducibility studies, there was no significant relationship between the inter-observer and intra-observer measurements, but all pericardial thickness measurements were ≤ 1.6 mm. Using electron-beam computed tomography, which assists in decreasing substantially cardiac motion artifacts, the threshold of detection of thickened pericardium is statistically established as being 2 mm for 95 % of the patients with hypercholesterolemia and/or hypertension. However, the spatial resolution available prevents a reproducible measure of the real thickness of thin pericardium. (orig.)

  3. [Computer-aided Diagnosis and New Electronic Stethoscope].

    Science.gov (United States)

    Huang, Mei; Liu, Hongying; Pi, Xitian; Ao, Yilu; Wang, Zi

    2017-05-30

    Auscultation is an important method in early-diagnosis of cardiovascular disease and respiratory system disease. This paper presents a computer-aided diagnosis of new electronic auscultation system. It has developed an electronic stethoscope based on condenser microphone and the relevant intelligent analysis software. It has implemented many functions that combined with Bluetooth, OLED, SD card storage technologies, such as real-time heart and lung sounds auscultation in three modes, recording and playback, auscultation volume control, wireless transmission. The intelligent analysis software based on PC computer utilizes C# programming language and adopts SQL Server as the background database. It has realized play and waveform display of the auscultation sound. By calculating the heart rate, extracting the characteristic parameters of T1, T2, T12, T11, it can analyze whether the heart sound is normal, and then generate diagnosis report. Finally the auscultation sound and diagnosis report can be sent to mailbox of other doctors, which can carry out remote diagnosis. The whole system has features of fully function, high portability, good user experience, and it is beneficial to promote the use of electronic stethoscope in the hospital, at the same time, the system can also be applied to auscultate teaching and other occasions.

  4. Electron Gun for Computer-controlled Welding of Small Components

    Czech Academy of Sciences Publication Activity Database

    Dupák, Jan; Vlček, Ivan; Zobač, Martin

    2001-01-01

    Roč. 62, 2-3 (2001), s. 159-164 ISSN 0042-207X R&D Projects: GA AV ČR IBS2065015 Institutional research plan: CEZ:AV0Z2065902 Keywords : Electron beam-welding machine * Electron gun * Computer- control led beam Subject RIV: BM - Solid Matter Physics ; Magnetism Impact factor: 0.541, year: 2001

  5. Writing Apprehension, Computer Anxiety and Telecomputing: A Pilot Study.

    Science.gov (United States)

    Harris, Judith; Grandgenett, Neal

    1992-01-01

    A study measured graduate students' writing apprehension and computer anxiety levels before and after using electronic mail, computer conferencing, and remote database searching facilities during an educational technology course. Results indicted postcourse computer anxiety levels significantly related to usage statistics. Precourse writing…

  6. Exploring the use of tablet computer-based electronic data capture system to assess patient reported measures among patients with chronic kidney disease: a pilot study.

    Science.gov (United States)

    Wong, Dorothy; Cao, Shen; Ford, Heather; Richardson, Candice; Belenko, Dmitri; Tang, Evan; Ugenti, Luca; Warsmann, Eleanor; Sissons, Amanda; Kulandaivelu, Yalinie; Edwards, Nathaniel; Novak, Marta; Li, Madeline; Mucsi, Istvan

    2017-12-06

    Collecting patient reported outcome measures (PROMs) via computer-based electronic data capture system may improve feasibility and facilitate implementation in clinical care. We report our initial experience about the acceptability of touch-screen tablet computer-based, self-administered questionnaires among patients with chronic kidney disease (CKD), including stage 5 CKD treated with renal replacement therapies (RRT) (either dialysis or transplant). We enrolled a convenience sample of patients with stage 4 and 5 CKD (including patients on dialysis or after kidney transplant) in a single-centre, cross-sectional pilot study. Participants completed validated questionnaires programmed on an electronic data capture system (DADOS, Techna Inc., Toronto) on tablet computers. The primary objective was to evaluate the acceptability and feasibility of using tablet-based electronic data capture in patients with CKD. Descriptive statistics, Fischer's exact test and multivariable logistic regression models were used for data analysis. One hundred and twenty one patients (55% male, mean age (± SD) of 58 (±14) years, 49% Caucasian) participated in the study. Ninety-two percent of the respondents indicated that the computer tablet was acceptable and 79% of the participants required no or minimal help for completing the questionnaires. Acceptance of tablets was lower among patients 70 years or older (75% vs. 95%; p = 0.011) and with little previous computer experience (81% vs. 96%; p = 0.05). Furthermore, a greater level of assistance was more frequently required by patients who were older (45% vs. 15%; p = 0.009), had lower level of education (33% vs. 14%; p = 0.027), low health literacy (79% vs. 12%; p = 0.027), and little previous experience with computers (52% vs. 10%; p = 0.027). Tablet computer-based electronic data capture to administer PROMs was acceptable and feasible for most respondents and could therefore be used to systematically assess PROMs

  7. Effectiveness of an Electronic Performance Support System on Computer Ethics and Ethical Decision-Making Education

    Science.gov (United States)

    Kert, Serhat Bahadir; Uz, Cigdem; Gecu, Zeynep

    2014-01-01

    This study examined the effectiveness of an electronic performance support system (EPSS) on computer ethics education and the ethical decision-making processes. There were five different phases to this ten month study: (1) Writing computer ethics scenarios, (2) Designing a decision-making framework (3) Developing EPSS software (4) Using EPSS in a…

  8. Maximal thickness of the normal human pericardium assessed by electron-beam computed tomography

    Energy Technology Data Exchange (ETDEWEB)

    Delille, J.P.; Hernigou, A.; Sene, V.; Chatellier, G.; Boudeville, J.C.; Challande, P.; Plainfosse, M.C. [Service de Radiologie Centrale, Hopital Broussais, Paris (France)

    1999-08-01

    The purpose of this study was to determine the maximal value of normal pericardial thickness with an electron-beam computed tomography unit allowing fast scan times of 100 ms to reduce cardiac motion artifacts. Electron-beam computed tomography was performed in 260 patients with hypercholesterolemia and/or hypertension, as these pathologies have no effect on pericardial thickness. The pixel size was 0.5 mm. Measurements could be performed in front of the right ventricle, the right atrioventricular groove, the right atrium, the left ventricle, and the interventricular groove. Maximal thickness of normal pericardium was defined at the 95th percentile. Inter-observer and intra-observer reproducibility studies were assessed from additional CT scans by the Bland and Altman method [24]. The maximal thickness of the normal pericardium was 2 mm for 95 % of cases. For the reproducibility studies, there was no significant relationship between the inter-observer and intra-observer measurements, but all pericardial thickness measurements were {<=} 1.6 mm. Using electron-beam computed tomography, which assists in decreasing substantially cardiac motion artifacts, the threshold of detection of thickened pericardium is statistically established as being 2 mm for 95 % of the patients with hypercholesterolemia and/or hypertension. However, the spatial resolution available prevents a reproducible measure of the real thickness of thin pericardium. (orig.) With 6 figs., 1 tab., 31 refs.

  9. Simulation of the behaviour of electron-optical systems using a parallel computer

    International Nuclear Information System (INIS)

    Balladore, J.L.; Hawkes, P.W.

    1990-01-01

    The advantage of using a multiprocessor computer for the calculation of electron-optical properties is investigated. A considerable reduction of computing time is obtained by reorganising the finite-element field computation. (orig.)

  10. Collaborative Computational Project for Electron cryo-Microscopy

    Energy Technology Data Exchange (ETDEWEB)

    Wood, Chris; Burnley, Tom [Science and Technology Facilities Council, Research Complex at Harwell, Didcot OX11 0FA (United Kingdom); Patwardhan, Ardan [European Molecular Biology Laboratory, Wellcome Trust Genome Campus, Hinxton, Cambridge CB10 1SD (United Kingdom); Scheres, Sjors [MRC Laboratory of Molecular Biology, Francis Crick Avenue, Cambridge Biomedical Campus, Cambridge CB2 0QH (United Kingdom); Topf, Maya [University of London, Malet Street, London WC1E 7HX (United Kingdom); Roseman, Alan [University of Manchester, Oxford Road, Manchester M13 9PT (United Kingdom); Winn, Martyn, E-mail: martyn.winn@stfc.ac.uk [Science and Technology Facilities Council, Daresbury Laboratory, Warrington WA4 4AD (United Kingdom); Science and Technology Facilities Council, Research Complex at Harwell, Didcot OX11 0FA (United Kingdom)

    2015-01-01

    The Collaborative Computational Project for Electron cryo-Microscopy (CCP-EM) is a new initiative for the structural biology community, following the success of CCP4 for macromolecular crystallography. Progress in supporting the users and developers of cryoEM software is reported. The Collaborative Computational Project for Electron cryo-Microscopy (CCP-EM) has recently been established. The aims of the project are threefold: to build a coherent cryoEM community which will provide support for individual scientists and will act as a focal point for liaising with other communities, to support practising scientists in their use of cryoEM software and finally to support software developers in producing and disseminating robust and user-friendly programs. The project is closely modelled on CCP4 for macromolecular crystallography, and areas of common interest such as model fitting, underlying software libraries and tools for building program packages are being exploited. Nevertheless, cryoEM includes a number of techniques covering a large range of resolutions and a distinct project is required. In this article, progress so far is reported and future plans are discussed.

  11. Collaborative Computational Project for Electron cryo-Microscopy

    International Nuclear Information System (INIS)

    Wood, Chris; Burnley, Tom; Patwardhan, Ardan; Scheres, Sjors; Topf, Maya; Roseman, Alan; Winn, Martyn

    2015-01-01

    The Collaborative Computational Project for Electron cryo-Microscopy (CCP-EM) is a new initiative for the structural biology community, following the success of CCP4 for macromolecular crystallography. Progress in supporting the users and developers of cryoEM software is reported. The Collaborative Computational Project for Electron cryo-Microscopy (CCP-EM) has recently been established. The aims of the project are threefold: to build a coherent cryoEM community which will provide support for individual scientists and will act as a focal point for liaising with other communities, to support practising scientists in their use of cryoEM software and finally to support software developers in producing and disseminating robust and user-friendly programs. The project is closely modelled on CCP4 for macromolecular crystallography, and areas of common interest such as model fitting, underlying software libraries and tools for building program packages are being exploited. Nevertheless, cryoEM includes a number of techniques covering a large range of resolutions and a distinct project is required. In this article, progress so far is reported and future plans are discussed

  12. Computation of electron cloud diagnostics and mitigation in the main injector

    International Nuclear Information System (INIS)

    Veitzer, S A; Cary, J R; Stoltz, P H; LeBrun, P; Spentzouris, P; Amundson, J F

    2009-01-01

    High-performance computations on Blue Gene/P at Argonne's Leadership Computing Facility have been used to determine phase shifts induced in injected RF diagnostics as a function of electron cloud density in the Main Injector. Inversion of the relationship between electron cloud parameters and induced phase shifts allows us to predict electron cloud density and evolution over many bunch periods. Long time-scale simulations using Blue Gene have allowed us to measure cloud evolution patterns under the influence of beam propagation with realistic physical parameterizations, such as elliptical beam pipe geometry, self-consistent electromagnetic fields, space charge, secondary electron emission, and the application of arbitrary external magnetic fields. Simultaneously, we are able to simulate the use of injected microwave diagnostic signals to measure electron cloud density, and the effectiveness of various mitigation techniques such as surface coating and the application of confining magnetic fields. These simulations provide a baseline for both RF electron cloud diagnostic design and accelerator fabrication in order to measure electron clouds and mitigate the adverse effects of such clouds on beam propagation.

  13. International Conference on Emerging Research in Electronics, Computer Science and Technology

    CERN Document Server

    Sheshadri, Holalu; Padma, M

    2014-01-01

    PES College of Engineering is organizing an International Conference on Emerging Research in Electronics, Computer Science and Technology (ICERECT-12) in Mandya and merging the event with Golden Jubilee of the Institute. The Proceedings of the Conference presents high quality, peer reviewed articles from the field of Electronics, Computer Science and Technology. The book is a compilation of research papers from the cutting-edge technologies and it is targeted towards the scientific community actively involved in research activities.

  14. CT angiography using electron-beam computed tomography (EBCT). A phantom study

    International Nuclear Information System (INIS)

    Uchino, Akira; Kato, Akira; Kudo, Sho

    1997-01-01

    The purpose of this study was to evaluate the accuracy of CT angiography in small vessels using electron-beam computed tomography (EBCT). Vessel phantoms with inner diameters of 8 mm, 6 mm, and 4 mm were prepared with segments of 75%, 50%, and 25% stenosis in each vessel. The vessels were filled with contrast medium (Iopamidol 300 at 1/24 dilution, approximately 380 HU). The EBCT apparatus used was an Imatron C-150. The step volume scan mode was used with slice thicknesses of 1.5 mm and 3.0 mm, scan time of 0.3 sec, and 210 mm field of view. Images with a slice thickness of 1.5 mm were definitely better than those with a slice thickness of 3.0 mm. The quality of maximum intensity projection (MIP) images was quite similar to that of three-dimensional (3D) images. Using the 8 mm vessel phantom, all stenotic segments were accurately visualized on CT angiography. The 50% stenotic segments were accurately estimated in all vessels. However, the 75% stenotic segments were slightly overestimated in smaller vessels, and the 25% stenotic segments were slightly underestimated in smaller vessels. We consider CT angiography using EBCT to be a useful, less invasive diagnostic modality for stenoocclusive lesions. (author)

  15. 77 FR 50726 - Software Requirement Specifications for Digital Computer Software and Complex Electronics Used in...

    Science.gov (United States)

    2012-08-22

    ... Computer Software and Complex Electronics Used in Safety Systems of Nuclear Power Plants AGENCY: Nuclear...-1209, ``Software Requirement Specifications for Digital Computer Software and Complex Electronics used... Electronics Engineers (ANSI/IEEE) Standard 830-1998, ``IEEE Recommended Practice for Software Requirements...

  16. Separation of electron ion ring components (computational simulation and experimental results)

    International Nuclear Information System (INIS)

    Aleksandrov, V.S.; Dolbilov, G.V.; Kazarinov, N.Yu.; Mironov, V.I.; Novikov, V.G.; Perel'shtejn, Eh.A.; Sarantsev, V.P.; Shevtsov, V.F.

    1978-01-01

    The problems of the available polarization value of electron-ion rings in the regime of acceleration and separation of its components at the final stage of acceleration are studied. The results of computational simulation by use of the macroparticle method and experiments on the ring acceleration and separation are given. The comparison of calculation results with experiment is presented

  17. Modified Monte Carlo method for study of electron transport in degenerate electron gas in the presence of electron–electron interactions, application to graphene

    International Nuclear Information System (INIS)

    Borowik, Piotr; Thobel, Jean-Luc; Adamowicz, Leszek

    2017-01-01

    Standard computational methods used to take account of the Pauli Exclusion Principle into Monte Carlo (MC) simulations of electron transport in semiconductors may give unphysical results in low field regime, where obtained electron distribution function takes values exceeding unity. Modified algorithms were already proposed and allow to correctly account for electron scattering on phonons or impurities. Present paper extends this approach and proposes improved simulation scheme allowing including Pauli exclusion principle for electron–electron (e–e) scattering into MC simulations. Simulations with significantly reduced computational cost recreate correct values of the electron distribution function. Proposed algorithm is applied to study transport properties of degenerate electrons in graphene with e–e interactions. This required adapting the treatment of e–e scattering in the case of linear band dispersion relation. Hence, this part of the simulation algorithm is described in details.

  18. Modified Monte Carlo method for study of electron transport in degenerate electron gas in the presence of electron–electron interactions, application to graphene

    Energy Technology Data Exchange (ETDEWEB)

    Borowik, Piotr, E-mail: pborow@poczta.onet.pl [Warsaw University of Technology, Faculty of Physics, ul. Koszykowa 75, 00-662 Warszawa (Poland); Thobel, Jean-Luc, E-mail: jean-luc.thobel@iemn.univ-lille1.fr [Institut d' Electronique, de Microélectronique et de Nanotechnologies, UMR CNRS 8520, Université Lille 1, Avenue Poincaré, CS 60069, 59652 Villeneuve d' Ascq Cédex (France); Adamowicz, Leszek, E-mail: adamo@if.pw.edu.pl [Warsaw University of Technology, Faculty of Physics, ul. Koszykowa 75, 00-662 Warszawa (Poland)

    2017-07-15

    Standard computational methods used to take account of the Pauli Exclusion Principle into Monte Carlo (MC) simulations of electron transport in semiconductors may give unphysical results in low field regime, where obtained electron distribution function takes values exceeding unity. Modified algorithms were already proposed and allow to correctly account for electron scattering on phonons or impurities. Present paper extends this approach and proposes improved simulation scheme allowing including Pauli exclusion principle for electron–electron (e–e) scattering into MC simulations. Simulations with significantly reduced computational cost recreate correct values of the electron distribution function. Proposed algorithm is applied to study transport properties of degenerate electrons in graphene with e–e interactions. This required adapting the treatment of e–e scattering in the case of linear band dispersion relation. Hence, this part of the simulation algorithm is described in details.

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

    Science.gov (United States)

    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…

  20. Soft Electronics Enabled Ergonomic Human-Computer Interaction for Swallowing Training

    Science.gov (United States)

    Lee, Yongkuk; Nicholls, Benjamin; Sup Lee, Dong; Chen, Yanfei; Chun, Youngjae; Siang Ang, Chee; Yeo, Woon-Hong

    2017-04-01

    We introduce a skin-friendly electronic system that enables human-computer interaction (HCI) for swallowing training in dysphagia rehabilitation. For an ergonomic HCI, we utilize a soft, highly compliant (“skin-like”) electrode, which addresses critical issues of an existing rigid and planar electrode combined with a problematic conductive electrolyte and adhesive pad. The skin-like electrode offers a highly conformal, user-comfortable interaction with the skin for long-term wearable, high-fidelity recording of swallowing electromyograms on the chin. Mechanics modeling and experimental quantification captures the ultra-elastic mechanical characteristics of an open mesh microstructured sensor, conjugated with an elastomeric membrane. Systematic in vivo studies investigate the functionality of the soft electronics for HCI-enabled swallowing training, which includes the application of a biofeedback system to detect swallowing behavior. The collection of results demonstrates clinical feasibility of the ergonomic electronics in HCI-driven rehabilitation for patients with swallowing disorders.

  1. Information Technology in project-organized electronic and computer technology engineering education

    DEFF Research Database (Denmark)

    Nielsen, Kirsten Mølgaard; Nielsen, Jens Frederik Dalsgaard

    1999-01-01

    This paper describes the integration of IT in the education of electronic and computer technology engineers at Institute of Electronic Systems, Aalborg Uni-versity, Denmark. At the Institute Information Technology is an important tool in the aspects of the education as well as for communication...

  2. Computational Benchmarking for Ultrafast Electron Dynamics: Wave Function Methods vs Density Functional Theory.

    Science.gov (United States)

    Oliveira, Micael J T; Mignolet, Benoit; Kus, Tomasz; Papadopoulos, Theodoros A; Remacle, F; Verstraete, Matthieu J

    2015-05-12

    Attosecond electron dynamics in small- and medium-sized molecules, induced by an ultrashort strong optical pulse, is studied computationally for a frozen nuclear geometry. The importance of exchange and correlation effects on the nonequilibrium electron dynamics induced by the interaction of the molecule with the strong optical pulse is analyzed by comparing the solution of the time-dependent Schrödinger equation based on the correlated field-free stationary electronic states computed with the equationof-motion coupled cluster singles and doubles and the complete active space multi-configurational self-consistent field methodologies on one hand, and various functionals in real-time time-dependent density functional theory (TDDFT) on the other. We aim to evaluate the performance of the latter approach, which is very widely used for nonlinear absorption processes and whose computational cost has a more favorable scaling with the system size. We focus on LiH as a toy model for a nontrivial molecule and show that our conclusions carry over to larger molecules, exemplified by ABCU (C10H19N). The molecules are probed with IR and UV pulses whose intensities are not strong enough to significantly ionize the system. By comparing the evolution of the time-dependent field-free electronic dipole moment, as well as its Fourier power spectrum, we show that TD-DFT performs qualitatively well in most cases. Contrary to previous studies, we find almost no changes in the TD-DFT excitation energies when excited states are populated. Transitions between states of different symmetries are induced using pulses polarized in different directions. We observe that the performance of TD-DFT does not depend on the symmetry of the states involved in the transition.

  3. Interacting electrons theory and computational approaches

    CERN Document Server

    Martin, Richard M; Ceperley, David M

    2016-01-01

    Recent progress in the theory and computation of electronic structure is bringing an unprecedented level of capability for research. Many-body methods are becoming essential tools vital for quantitative calculations and understanding materials phenomena in physics, chemistry, materials science and other fields. This book provides a unified exposition of the most-used tools: many-body perturbation theory, dynamical mean field theory and quantum Monte Carlo simulations. Each topic is introduced with a less technical overview for a broad readership, followed by in-depth descriptions and mathematical formulation. Practical guidelines, illustrations and exercises are chosen to enable readers to appreciate the complementary approaches, their relationships, and the advantages and disadvantages of each method. This book is designed for graduate students and researchers who want to use and understand these advanced computational tools, get a broad overview, and acquire a basis for participating in new developments.

  4. Incorporating electronic-based and computer-based strategies: graduate nursing courses in administration.

    Science.gov (United States)

    Graveley, E; Fullerton, J T

    1998-04-01

    The use of electronic technology allows faculty to improve their course offerings. Four graduate courses in nursing administration were contemporized to incorporate fundamental computer-based skills that would be expected of graduates in the work setting. Principles of adult learning offered a philosophical foundation that guided course development and revision. Course delivery strategies included computer-assisted instructional modules, e-mail interactive discussion groups, and use of the electronic classroom. Classroom seminar discussions and two-way interactive video conferencing focused on group resolution of problems derived from employment settings and assigned readings. Using these electronic technologies, a variety of courses can be revised to accommodate the learners' needs.

  5. Fault tolerant embedded computers and power electronics for nuclear robotics

    International Nuclear Information System (INIS)

    Giraud, A.; Robiolle, M.

    1995-01-01

    For requirements of nuclear industries, it is necessary to use embedded rad-tolerant electronics and high-level safety. In this paper, we first describe a computer architecture called MICADO designed for French nuclear industry. We then present outgoing projects on our industry. A special point is made on power electronics for remote-operated and legged robots. (authors). 7 refs., 2 figs

  6. Fault tolerant embedded computers and power electronics for nuclear robotics

    Energy Technology Data Exchange (ETDEWEB)

    Giraud, A.; Robiolle, M.

    1995-12-31

    For requirements of nuclear industries, it is necessary to use embedded rad-tolerant electronics and high-level safety. In this paper, we first describe a computer architecture called MICADO designed for French nuclear industry. We then present outgoing projects on our industry. A special point is made on power electronics for remote-operated and legged robots. (authors). 7 refs., 2 figs.

  7. Computational Nanotechnology of Molecular Materials, Electronics, and Actuators with Carbon Nanotubes and Fullerenes

    Science.gov (United States)

    Srivastava, Deepak; Menon, Madhu; Cho, Kyeongjae; Biegel, Bryan (Technical Monitor)

    2001-01-01

    The role of computational nanotechnology in developing next generation of multifunctional materials, molecular scale electronic and computing devices, sensors, actuators, and machines is described through a brief review of enabling computational techniques and few recent examples derived from computer simulations of carbon nanotube based molecular nanotechnology.

  8. NATO Advanced Study Institute on Methods in Computational Molecular Physics

    CERN Document Server

    Diercksen, Geerd

    1992-01-01

    This volume records the lectures given at a NATO Advanced Study Institute on Methods in Computational Molecular Physics held in Bad Windsheim, Germany, from 22nd July until 2nd. August, 1991. This NATO Advanced Study Institute sought to bridge the quite considerable gap which exist between the presentation of molecular electronic structure theory found in contemporary monographs such as, for example, McWeeny's Methods 0/ Molecular Quantum Mechanics (Academic Press, London, 1989) or Wilson's Electron correlation in moleeules (Clarendon Press, Oxford, 1984) and the realization of the sophisticated computational algorithms required for their practical application. It sought to underline the relation between the electronic structure problem and the study of nuc1ear motion. Software for performing molecular electronic structure calculations is now being applied in an increasingly wide range of fields in both the academic and the commercial sectors. Numerous applications are reported in areas as diverse as catalysi...

  9. Development techniques and electron optical studies of high voltage, high current electron guns

    International Nuclear Information System (INIS)

    Rangarajan, L.M.; Mahadevan, S.; Ramamurthi, S.S.

    1992-01-01

    The progress of the electron gun design, limiting to axially symmetric geometries is discussed here with a view to utilise such guns for electron accelerators. The mechanical design features leading to the physical configuration of the gun with stringent tolerances are outlined. Vacuum processing is done at pressures of 1.3x10 -5 Pa. The gun employs W-filament emitter or a cathode pellet with bombarder service. A water cooled compact faraday cup is used to measure the electron current. Electron gun geometries have been studied using the computer programme. The preveance of the gun is 0.7x10 -7 A/Vsup(1.5) at 80 kV. Developmental techniques of such pulsed electron guns are described. (author). 7 refs., 5 figs

  10. Current-voltage curves for molecular junctions computed using all-electron basis sets

    International Nuclear Information System (INIS)

    Bauschlicher, Charles W.; Lawson, John W.

    2006-01-01

    We present current-voltage (I-V) curves computed using all-electron basis sets on the conducting molecule. The all-electron results are very similar to previous results obtained using effective core potentials (ECP). A hybrid integration scheme is used that keeps the all-electron calculations cost competitive with respect to the ECP calculations. By neglecting the coupling of states to the contacts below a fixed energy cutoff, the density matrix for the core electrons can be evaluated analytically. The full density matrix is formed by adding this core contribution to the valence part that is evaluated numerically. Expanding the definition of the core in the all-electron calculations significantly reduces the computational effort and, up to biases of about 2 V, the results are very similar to those obtained using more rigorous approaches. The convergence of the I-V curves and transmission coefficients with respect to basis set is discussed. The addition of diffuse functions is critical in approaching basis set completeness

  11. XVI International symposium on nuclear electronics and VI International school on automation and computing in nuclear physics and astrophysics

    International Nuclear Information System (INIS)

    Churin, I.N.

    1995-01-01

    Reports and papers of the 16- International Symposium on nuclear electronics and the 6- International school on automation and computing in nuclear physics and astrophysics are presented. The latest achievements in the field of development of fact - response electronic circuits designed for detecting and spectrometric facilities are studied. The peculiar attention is paid to the systems for acquisition, processing and storage of experimental data. The modern equipment designed for data communication in the computer networks is studied

  12. Reproducibility of coronary calcification detection with electron-beam computed tomography

    International Nuclear Information System (INIS)

    Hernigou, A.; Challande, P.; Boudeville, J.C.; Sene, V.; Grataloup, C.; Plainfosse, M.

    1996-01-01

    If coronary calcification scores obtained with electron-beam computed tomography (EBT) were proved to be correlated to coronary atherosclerosis, the reproducibility of the technique had to be assessed before being useed for patient follow-up. A total of 150 patients, selected as a result of a cholesterol screening programme, were studied by EBT. Twelve contiguous 3-mm-thick transverse slices beginning on the proximal coronary arteries were obtained through the base of the heart. The amount of calcium was evaluated as the calcified area weighted by a coefficient depending on the density peak level. The value was expressed as a logarithmic scale. Intra-observer, inter-observer and inter-examination reproducibilities were calculated. They were 1.9, 1.3 and 7.2%, respectively. These results were good enough to allow the use of EBT for longitudinal studies. The influence of acquisition and calculation conditions on score computation were also analysed. (orig.)

  13. 77 FR 27078 - Certain Electronic Devices, Including Mobile Phones and Tablet Computers, and Components Thereof...

    Science.gov (United States)

    2012-05-08

    ... Phones and Tablet Computers, and Components Thereof; Notice of Receipt of Complaint; Solicitation of... entitled Certain Electronic Devices, Including Mobile Phones and Tablet Computers, and Components Thereof... the United States after importation of certain electronic devices, including mobile phones and tablet...

  14. Digital technique for the study of narrow structure in electron-atom and electron-molecule scattering

    International Nuclear Information System (INIS)

    Paske, W.C.; Shadfar, S.; Lorentz, S.R.; Steph, N.C.; Golden, D.E.

    1981-01-01

    A digital technique has been developed which allows the study of narrow structure in total electron-atom and electron-molecule scattering cross sections without requiring a highly monoenergetic electron beam, modulation of the electron gun, or phase sensitive detection. The electron current transmitted through a gas cell is digitized as the electron energy is stepped by ΔE through the energy range of interest. A transmitted electron difference signal is then obtained using a computer. As examples of this technique, the difference spectra are presented for He near 19.35 eV and for N 2 for the energy range from 10.3 to 15.0 eV. In the present case an instrumental resolution of 30 meV FWHM has been obtained

  15. Regional Platform on Personal Computer Electronic Waste in Latin ...

    International Development Research Centre (IDRC) Digital Library (Canada)

    Regional Platform on Personal Computer Electronic Waste in Latin America and the Caribbean. Donation of ... This project aims to identify environmentally responsible and sustainable solutions to the problem of e-waste. ... Policy in Focus publishes a special issue profiling evidence to empower women in the labour market.

  16. Management and Valorization of Electronic and Computer Wastes in ...

    International Development Research Centre (IDRC) Digital Library (Canada)

    This project will examine the issue of electronic and computer waste and its management, and endeavor to identify feasible and sustainable strategies for ... IDRC congratulates first cohort of Women in Climate Change Science Fellows ... titled “Climate change and adaptive water management: Innovative solutions from the ...

  17. Studies in the electronic structure of matter

    International Nuclear Information System (INIS)

    Miller, D.L.

    1979-01-01

    KLL Auger transition rates for helium are computed using simple atomic orbital wavefunctions which take into account the difference in average electron--electron repulsion of initial and final states. The results are consistent with transition rates computed by other authors using a variety of many-electron techniques. It is suggested that wavefunctions determined in the manner described provide a useful representation of the autoionizing state within the first Bohr radius. A method for extracting atomic pseudopotentials from photoelectron angular distributions is described and applied photoionization of the outermost p shells of Ar, Kr, and Xe and to the 4d shell of Xe. The pseudopotentials obtained reproduce the data, and also predict accurate cross sections and phase shifts for photoelectron energies up to 100 eV. It is suggested that the pseudopotentials aptly mimic the effects of intrashell electron--electron correlations in the photoionization process. The extended Hueckel theory is applied to the nitrogen trap in GaAs and GaP. Perfect crystal band structures are computed and are shown to be in reasonable agreement with those computed with empirical pseudopotentials. Nitrogen impurity levels in GaAs and GaP are computed using an extended Hueckel cluster model. In each case the model predicts two states within the band gap, in contrast to experiment which detects one impurity state in GaP and none in GaAs. It is suggested that the choice of cluster used unrealistically concentrates states near the conduction band edge on the central atom

  18. Studies in the electronic structure of matter

    International Nuclear Information System (INIS)

    Miller, D.L.

    1979-01-01

    KLL Auger transition rates for helium are computed using simple atomic orbital wavefunctions which take into account the difference in average electron-electron repulsion of initial and final states. The results are consistent with transition rates computed by other authors using a variety of many-electron techniques. It is suggested that wavefunctions determined in the manner described provide a useful representation of the autoionizing state within the first Bohr radius. A method for extracting atomic psuedopotentials from photoelectron angular distributions is described and applied photoionization of the outermost p shells of Ar, Kr, and Xe and to the 4d shell of Xe. The pseudopotentials obtained reproduce the data, and also predict accurate cross sections and phase shifts for photoelectron energies up to 100 eV. It is suggested that the pseudopotentials aptly mimic the effects of intrashell electron-electron correlations in the photoionization process. The extended Hueckel theory is applied to the nitrogen trap in GaAs and GaP. Perfect crystal band structures are computed and are shown to be in reasonable agreement with those computed with empirical psuedopotentials. Nitrogen impurity levles in GaAs and GaP are computed using an extended Hueckel cluster model. In each case the model predicts two states within the band gap, in contrast to experiment which detects one impurity state in GaP and none in GaAs. It is suggested that the choice of cluster used unrealistically concentrates states near the conduction band edge on the central atom

  19. Search of computers for discovery of electronic evidence

    Directory of Open Access Journals (Sweden)

    Pisarić Milana M.

    2015-01-01

    Full Text Available In order to address the specific nature of criminal activities committed using computer networks and systems, the efforts of states to adapt or complement the existing criminal law with purposeful provisions is understandable. To create an appropriate legal framework for supressing cybercrime, except the rules of substantive criminal law predict certain behavior as criminal offenses against the confidentiality, integrity and availability of computer data, computer systems and networks, it is essential that the provisions of the criminal procedure law contain adequate powers of competent authorities for detecting sources of illegal activities, or the collection of data on the committed criminal offense and offender, which can be used as evidence in criminal proceedings, taking into account the specificities of cyber crime and the environment within which the illegal activity is undertaken. Accordingly, the provisions of the criminal procedural law should be designed to be able to overcome certain challenges in discovering and proving high technology crime, and the provisions governing search of computer for discovery of electronic evidence is of special importance.

  20. Computer predictions on Rh-based double perovskites with unusual electronic and magnetic properties

    Science.gov (United States)

    Halder, Anita; Nafday, Dhani; Sanyal, Prabuddha; Saha-Dasgupta, Tanusri

    2018-03-01

    In search for new magnetic materials, we make computer prediction of structural, electronic and magnetic properties of yet-to-be synthesized Rh-based double perovskite compounds, Sr(Ca)2BRhO6 (B=Cr, Mn, Fe). We use combination of evolutionary algorithm, density functional theory, and statistical-mechanical tool for this purpose. We find that the unusual valence of Rh5+ may be stabilized in these compounds through formation of oxygen ligand hole. Interestingly, while the Cr-Rh and Mn-Rh compounds are predicted to be ferromagnetic half-metals, the Fe-Rh compounds are found to be rare examples of antiferromagnetic and metallic transition-metal oxide with three-dimensional electronic structure. The computed magnetic transition temperatures of the predicted compounds, obtained from finite temperature Monte Carlo study of the first principles-derived model Hamiltonian, are found to be reasonably high. The prediction of favorable growth condition of the compounds, reported in our study, obtained through extensive thermodynamic analysis should be useful for future synthesize of this interesting class of materials with intriguing properties.

  1. Using the Electronic Industry Code of Conduct to Evaluate Green Supply Chain Management: An Empirical Study of Taiwan’s Computer Industry

    Directory of Open Access Journals (Sweden)

    Ching-Ching Liu

    2015-03-01

    Full Text Available Electronics companies throughout Asia recognize the benefits of Green Supply Chain Management (GSCM for gaining competitive advantage. A large majority of electronics companies in Taiwan have recently adopted the Electronic Industry Citizenship Coalition (EICC Code of Conduct for defining and managing their social and environmental responsibilities throughout their supply chains. We surveyed 106 Tier 1 suppliers to the Taiwanese computer industry to determine their environmental performance using the EICC Code of Conduct (EICC Code and performed Analysis of Variance (ANOVA on the 63/106 questionnaire responses collected. We test the results to determine whether differences in product type, geographic area, and supplier size correlate with different levels of environmental performance. To our knowledge, this is the first study to analyze questionnaire data on supplier adoption to optimize the implementation of GSCM. The results suggest that characteristic classification of suppliers could be employed to enhance the efficiency of GSCM.

  2. Quantum computation in semiconductor quantum dots of electron-spin asymmetric anisotropic exchange

    International Nuclear Information System (INIS)

    Hao Xiang; Zhu Shiqun

    2007-01-01

    The universal quantum computation is obtained when there exists asymmetric anisotropic exchange between electron spins in coupled semiconductor quantum dots. The asymmetric Heisenberg model can be transformed into the isotropic model through the control of two local unitary rotations for the realization of essential quantum gates. The rotations on each qubit are symmetrical and depend on the strength and orientation of asymmetric exchange. The implementation of the axially symmetric local magnetic fields can assist the construction of quantum logic gates in anisotropic coupled quantum dots. This proposal can efficiently use each physical electron spin as a logical qubit in the universal quantum computation

  3. Current algorithms for computed electron beam dose planning

    International Nuclear Information System (INIS)

    Brahme, A.

    1985-01-01

    Two- and sometimes three-dimensional computer algorithms for electron beam irradiation are capable of taking all irregularities of the body cross-section and the properties of the various tissues into account. This is achieved by dividing the incoming broad beams into a number of narrow pencil beams, the penetration of which can be described by essentially one-dimensional formalisms. The constituent pencil beams are most often described by Gaussian, experimentally or theoretically derived distributions. The accuracy of different dose planning algorithms is discussed in some detail based on their ability to take the different physical interaction processes of high energy electrons into account. It is shown that those programs that take the deviations from the simple Gaussian model into account give the best agreement with experimental results. With such programs a dosimetric relative accuracy of about 5% is generally achieved except in the most complex inhomogeneity configurations. Finally, the present limitations and possible future developments of electron dose planning are discussed. (orig.)

  4. COMPUTATIONAL ELECTROCHEMISTRY: AQUEOUS ONE-ELECTRON OXIDATION POTENTIALS FOR SUBSTITUTED ANILINES

    Science.gov (United States)

    Semiempirical molecular orbital theory and density functional theory are used to compute one-electron oxidation potentials for aniline and a set of 21 mono- and di-substituted anilines in aqueous solution. Linear relationships between theoretical predictions and experiment are co...

  5. Management and Valorization of Electronic and Computer Wastes in ...

    International Development Research Centre (IDRC) Digital Library (Canada)

    So far, little is known about the extent of the problem and there is little research available to serve as a basis for persuading decision-makers to address it. This project will examine the issue of electronic and computer waste and its management, and endeavor to identify feasible and sustainable strategies for valorizing such ...

  6. Efficient and Flexible Computation of Many-Electron Wave Function Overlaps.

    Science.gov (United States)

    Plasser, Felix; Ruckenbauer, Matthias; Mai, Sebastian; Oppel, Markus; Marquetand, Philipp; González, Leticia

    2016-03-08

    A new algorithm for the computation of the overlap between many-electron wave functions is described. This algorithm allows for the extensive use of recurring intermediates and thus provides high computational efficiency. Because of the general formalism employed, overlaps can be computed for varying wave function types, molecular orbitals, basis sets, and molecular geometries. This paves the way for efficiently computing nonadiabatic interaction terms for dynamics simulations. In addition, other application areas can be envisaged, such as the comparison of wave functions constructed at different levels of theory. Aside from explaining the algorithm and evaluating the performance, a detailed analysis of the numerical stability of wave function overlaps is carried out, and strategies for overcoming potential severe pitfalls due to displaced atoms and truncated wave functions are presented.

  7. NATO Advanced Study Institute on Electron Crystallography

    CERN Document Server

    Weirich, Thomas E; Zou, Xiaodong

    2006-01-01

    During the last decade we have been witness to several exciting achievements in electron crystallography. This includes structural and charge density studies on organic molecules complicated inorganic and metallic materials in the amorphous, nano-, meso- and quasi-crystalline state and also development of new software, tailor-made for the special needs of electron crystallography. Moreover, these developments have been accompanied by a now available new generation of computer controlled electron microscopes equipped with high-coherent field-emission sources, cryo-specimen holders, ultra-fast CCD cameras, imaging plates, energy filters and even correctors for electron optical distortions. Thus, a fast and semi-automatic data acquisition from small sample areas, similar to what we today know from imaging plates diffraction systems in X-ray crystallography, can be envisioned for the very near future. This progress clearly shows that the contribution of electron crystallography is quite unique, as it enables to r...

  8. Development of Computer-Based Training to Supplement Lessons in Fundamentals of Electronics

    Directory of Open Access Journals (Sweden)

    Ian P. Benitez

    2016-05-01

    Full Text Available Teaching Fundamentals of Electronics allow students to familiarize with basic electronics concepts, acquire skills in the use of multi-meter test instrument, and develop mastery in testing basic electronic components. Actual teaching and doing observations during practical activities on components pin identification and testing showed that the lack of skills of new students in testing components can lead to incorrect fault diagnosis and wrong pin connection during in-circuit replacement of the defective parts. With the aim of reinforcing students with concrete understanding of the concepts of components applied in the actual test and measurement, a Computer-Based Training was developed. The proponent developed the learning modules (courseware utilizing concept mapping and storyboarding instructional design. Developing a courseware as simulated, activity-based and interactive as possible was the primary goal to resemble the real-world process. A Local area network (LAN-based learning management system was also developed to use in administering the learning modules. The Paired Sample T-Test based on the pretest and post-test result was used to determine whether the students achieved learning after taking the courseware. The result revealed that there is a significant achievement of the students after studying the learning module. The E-learning content was validated by the instructors in terms of contents, activities, assessment and format with a grand weighted mean of 4.35 interpreted as Sufficient. Based from the evaluation result, supplementing with the proposed computer-based training can enhance the teachinglearning process in electronic fundamentals.

  9. Theoretical Studies of the Electronic Structure of the Compounds of the Actinide Elements

    International Nuclear Information System (INIS)

    Kaltsoyannis, Nikolas; Hay, P.J.; Li, Jun; Blaudeau, Jean-Philippe; Bursten, Bruce E.

    2006-01-01

    In this chapter, we will present an overview of the theoretical and computational developments that have increased our understanding of the electronic structure of actinide-containing molecules and ions. The application of modern electronic structure methodologies to actinide systems remains one of the great challenges in quantum chemistry; indeed, as will be discussed below, there is no other portion of the periodic table that leads to the confluence of complexity with respect to the calculation of ground- and excited-state energies, bonding descriptions, and molecular properties. But there is also no place in the periodic table in which effective computational modeling of electronic structure can be more useful. The difficulties in creating, isolating, and handling many of the actinide elements provide an opportunity for computational chemistry to be an unusually important partner in developing the chemistry of these elements. The importance of actinide electronic structure begins with the earliest studies of uranium chemistry and predates the discovery of quantum mechanics. The fluorescence of uranyl compounds was observed as early as 1833, a presage of the development of actinometry as a tool for measuring photochemical quantum yields. Interest in nuclear fuels has stimulated tremendous interest in understanding the properties, including electronic properties, of small actinide-containing molecules and ions, especially the oxides and halides of uranium and plutonium. The synthesis of uranocene in 1968 led to the flurry of activity in the organometallic chemistry of the actinides that continues today. Actinide organometallics (or organoactinides) are nearly always molecular systems and are often volatile, which makes them amenable to an arsenal of experimental probes of molecular and electronic structure (Marks and Fischer, 1979). Theoretical and computational studies of the electronic structure of actinide systems have developed in concert with the experimental

  10. The Need for Optical Means as an Alternative for Electronic Computing

    Science.gov (United States)

    Adbeldayem, Hossin; Frazier, Donald; Witherow, William; Paley, Steve; Penn, Benjamin; Bank, Curtis; Whitaker, Ann F. (Technical Monitor)

    2001-01-01

    An increasing demand for faster computers is rapidly growing to encounter the fast growing rate of Internet, space communication, and robotic industry. Unfortunately, the Very Large Scale Integration technology is approaching its fundamental limits beyond which the device will be unreliable. Optical interconnections and optical integrated circuits are strongly believed to provide the way out of the extreme limitations imposed on the growth of speed and complexity of nowadays computations by conventional electronics. This paper demonstrates two ultra-fast, all-optical logic gates and a high-density storage medium, which are essential components in building the future optical computer.

  11. Simulation of electronic structure Hamiltonians in a superconducting quantum computer architecture

    Energy Technology Data Exchange (ETDEWEB)

    Kaicher, Michael; Wilhelm, Frank K. [Theoretical Physics, Saarland University, 66123 Saarbruecken (Germany); Love, Peter J. [Department of Physics, Haverford College, Haverford, Pennsylvania 19041 (United States)

    2015-07-01

    Quantum chemistry has become one of the most promising applications within the field of quantum computation. Simulating the electronic structure Hamiltonian (ESH) in the Bravyi-Kitaev (BK)-Basis to compute the ground state energies of atoms/molecules reduces the number of qubit operations needed to simulate a single fermionic operation to O(log(n)) as compared to O(n) in the Jordan-Wigner-Transformation. In this work we will present the details of the BK-Transformation, show an example of implementation in a superconducting quantum computer architecture and compare it to the most recent quantum chemistry algorithms suggesting a constant overhead.

  12. Comparing two iteration algorithms of Broyden electron density mixing through an atomic electronic structure computation

    International Nuclear Information System (INIS)

    Zhang Man-Hong

    2016-01-01

    By performing the electronic structure computation of a Si atom, we compare two iteration algorithms of Broyden electron density mixing in the literature. One was proposed by Johnson and implemented in the well-known VASP code. The other was given by Eyert. We solve the Kohn-Sham equation by using a conventional outward/inward integration of the differential equation and then connect two parts of solutions at the classical turning points, which is different from the method of the matrix eigenvalue solution as used in the VASP code. Compared to Johnson’s algorithm, the one proposed by Eyert needs fewer total iteration numbers. (paper)

  13. Variations of dose distribution in high energy electron beams as a function of geometrical parameters of irradiation. Application to computer calculation

    International Nuclear Information System (INIS)

    Villeret, O.

    1985-04-01

    An algorithm is developed for the purpose of compter treatment planning of electron therapy. The method uses experimental absorbed dose distribution data in the irradiated medium for electron beams in the 8-20 MeV range delivered by the Sagittaire linear accelerator (study of central axis depth dose, beam profiles) in various geometrical conditions. Experimental verification of the computer program showed agreement with 2% between dose measurement and computer calculation [fr

  14. An approach to first principles electronic structure calculation by symbolic-numeric computation

    Directory of Open Access Journals (Sweden)

    Akihito Kikuchi

    2013-04-01

    Full Text Available There is a wide variety of electronic structure calculation cooperating with symbolic computation. The main purpose of the latter is to play an auxiliary role (but not without importance to the former. In the field of quantum physics [1-9], researchers sometimes have to handle complicated mathematical expressions, whose derivation seems almost beyond human power. Thus one resorts to the intensive use of computers, namely, symbolic computation [10-16]. Examples of this can be seen in various topics: atomic energy levels, molecular dynamics, molecular energy and spectra, collision and scattering, lattice spin models and so on [16]. How to obtain molecular integrals analytically or how to manipulate complex formulas in many body interactions, is one such problem. In the former, when one uses special atomic basis for a specific purpose, to express the integrals by the combination of already known analytic functions, may sometimes be very difficult. In the latter, one must rearrange a number of creation and annihilation operators in a suitable order and calculate the analytical expectation value. It is usual that a quantitative and massive computation follows a symbolic one; for the convenience of the numerical computation, it is necessary to reduce a complicated analytic expression into a tractable and computable form. This is the main motive for the introduction of the symbolic computation as a forerunner of the numerical one and their collaboration has won considerable successes. The present work should be classified as one such trial. Meanwhile, the use of symbolic computation in the present work is not limited to indirect and auxiliary part to the numerical computation. The present work can be applicable to a direct and quantitative estimation of the electronic structure, skipping conventional computational methods.

  15. Electronic circuit design with HEP computational tools

    International Nuclear Information System (INIS)

    Vaz, Mario

    1996-01-01

    CPSPICE is an electronic circuit statistical simulation program developed to run in a parallel environment under UNIX operating system and TCP/IP communications protocol, using CPS - Cooperative Processes Software , SPICE program and CERNLIB software package. It is part of a set of tools being develop, intended to help electronic engineers to design, model and simulate complex systems and circuits for High Energy Physics detectors, based on statistical methods, using the same software and methodology used by HEP physicists for data analysis. CPSPICE simulates electronic circuits by Monte Carlo method, through several different processes running simultaneously SPICE in UNIX parallel computers or workstation farms. Data transfer between CPS processes for a modified version of SPICE2G6 is done by RAM memory, but can also be done through hard disk files if no source files are available for the simulator, and for bigger simulation outputs files. Simulation results are written in a HBOOK file as a NTUPLE, to be examined by HBOOK in batch model or graphics, and analyzed by statistical procedures available. The HBOOK file be stored on hard disk for small amount of data, or into Exabyte tape file for large amount of data. HEP tools also helps circuit or component modeling, like MINUT program from CERNLIB, that implements Nelder and Mead Simplex and Gradient with or without derivatives algorithms, and can be used for design optimization.This paper presents CPSPICE program implementation. The scheme adopted is suitable to make parallel other electronic circuit simulators. (author)

  16. COMPUTATIONAL EFFICIENCY OF A MODIFIED SCATTERING KERNEL FOR FULL-COUPLED PHOTON-ELECTRON TRANSPORT PARALLEL COMPUTING WITH UNSTRUCTURED TETRAHEDRAL MESHES

    Directory of Open Access Journals (Sweden)

    JONG WOON KIM

    2014-04-01

    In this paper, we introduce a modified scattering kernel approach to avoid the unnecessarily repeated calculations involved with the scattering source calculation, and used it with parallel computing to effectively reduce the computation time. Its computational efficiency was tested for three-dimensional full-coupled photon-electron transport problems using our computer program which solves the multi-group discrete ordinates transport equation by using the discontinuous finite element method with unstructured tetrahedral meshes for complicated geometrical problems. The numerical tests show that we can improve speed up to 17∼42 times for the elapsed time per iteration using the modified scattering kernel, not only in the single CPU calculation but also in the parallel computing with several CPUs.

  17. Seventeenth Workshop on Computer Simulation Studies in Condensed-Matter Physics

    CERN Document Server

    Landau, David P; Schütler, Heinz-Bernd; Computer Simulation Studies in Condensed-Matter Physics XVI

    2006-01-01

    This status report features the most recent developments in the field, spanning a wide range of topical areas in the computer simulation of condensed matter/materials physics. Both established and new topics are included, ranging from the statistical mechanics of classical magnetic spin models to electronic structure calculations, quantum simulations, and simulations of soft condensed matter. The book presents new physical results as well as novel methods of simulation and data analysis. Highlights of this volume include various aspects of non-equilibrium statistical mechanics, studies of properties of real materials using both classical model simulations and electronic structure calculations, and the use of computer simulations in teaching.

  18. An electron beam linear scanning mode for industrial limited-angle nano-computed tomography

    Science.gov (United States)

    Wang, Chengxiang; Zeng, Li; Yu, Wei; Zhang, Lingli; Guo, Yumeng; Gong, Changcheng

    2018-01-01

    Nano-computed tomography (nano-CT), which utilizes X-rays to research the inner structure of some small objects and has been widely utilized in biomedical research, electronic technology, geology, material sciences, etc., is a high spatial resolution and non-destructive research technique. A traditional nano-CT scanning model with a very high mechanical precision and stability of object manipulator, which is difficult to reach when the scanned object is continuously rotated, is required for high resolution imaging. To reduce the scanning time and attain a stable and high resolution imaging in industrial non-destructive testing, we study an electron beam linear scanning mode of nano-CT system that can avoid mechanical vibration and object movement caused by the continuously rotated object. Furthermore, to further save the scanning time and study how small the scanning range could be considered with acceptable spatial resolution, an alternating iterative algorithm based on ℓ0 minimization is utilized to limited-angle nano-CT reconstruction problem with the electron beam linear scanning mode. The experimental results confirm the feasibility of the electron beam linear scanning mode of nano-CT system.

  19. Fast electron transport study for inertial confinement fusion

    International Nuclear Information System (INIS)

    Touati, Michael

    2015-01-01

    A new hybrid reduced model for relativistic electron beam transport in solids and dense plasmas is presented. It is based on the two first angular moments of the relativistic kinetic equation completed with the Minerbo maximum angular entropy closure. It takes into account collective effects with the self-generated electromagnetic fields as well as collisional effects with the slowing down of the electrons in collisions with plasmons, bound and free electrons and their angular scattering on both ions and electrons. This model allows for fast computations of relativistic electron beam transport while describing the kinetic distribution function evolution. Despite the loss of information concerning the angular distribution of the electron beam, the model reproduces analytical estimates in the academic case of a collimated and monoenergetic electron beam propagating through a warm and dense Hydrogen plasma and hybrid PIC simulation results in a realistic laser-generated electron beam transport in a solid target. The model is applied to the study of the emission of Kα photons in laser-solid experiments and to the generation of shock waves. (author) [fr

  20. Gersch-Rodriguez-Smith computation of deep inelastic electron scattering on 4He

    International Nuclear Information System (INIS)

    Viviani, M.; Kievsky, A.; Rinat, A.S.

    2003-01-01

    We compute cross sections for inclusive scattering of high-energy electrons on 4 He, based on the two lowest orders of the Gersch-Rodriguez-Smith series. The required one- and two-particle density matrices are obtained from nonrelativistic 4 He wave functions using realistic models for the nucleon-nucleon and three-nucleon interaction. The computed results for E=3.6 GeV agree well with the NE3 SLAC-Virginia data

  1. Study of space--charge effect by computer

    International Nuclear Information System (INIS)

    Sasaki, T.

    1982-01-01

    The space--charge effect in high density electron beams (beam current approx.2 μA) focused by a uniform magnetic field is studied computationally. On an approximation of averaged space-- charge force, a theory of trajectory displacements of beam electrons is developed. The theory shows that the effect of the averaged space--charge force appears as a focal length stretch. The theory is confirmed not only qualitatively but also quantitatively by simulations. Empirical formulas for the trajectory displacement and the energy spread are presented. A comparison between the empirical formulas and some theoretical formulas is made, leading to a severe criticism on the theories of energy spreads

  2. Neuromorphic computing enabled by physics of electron spins: Prospects and perspectives

    Science.gov (United States)

    Sengupta, Abhronil; Roy, Kaushik

    2018-03-01

    “Spintronics” refers to the understanding of the physics of electron spin-related phenomena. While most of the significant advancements in this field has been driven primarily by memory, recent research has demonstrated that various facets of the underlying physics of spin transport and manipulation can directly mimic the functionalities of the computational primitives in neuromorphic computation, i.e., the neurons and synapses. Given the potential of these spintronic devices to implement bio-mimetic computations at very low terminal voltages, several spin-device structures have been proposed as the core building blocks of neuromorphic circuits and systems to implement brain-inspired computing. Such an approach is expected to play a key role in circumventing the problems of ever-increasing power dissipation and hardware requirements for implementing neuro-inspired algorithms in conventional digital CMOS technology. Perspectives on spin-enabled neuromorphic computing, its status, and challenges and future prospects are outlined in this review article.

  3. Electronic and magnetic properties of BNC nanoribbons: a detailed computational study

    International Nuclear Information System (INIS)

    Basheer, Ershaad Ahamed; Parida, Prakash; Pati, Swapan K

    2011-01-01

    Using density functional theory (DFT), we perform a systematic study of the electronic structure of zigzag edge BNC nanoribbons, which have an equal number of boron, carbon and nitrogen atoms. We study two nanoribbon structures. One of them is terminated by carbon and nitrogen atoms on opposite edges, whereas the other is terminated by carbon and boron atoms on opposite edges. We explore the effect of passivation of the edge atoms on the electronic and magnetic properties of the nanoribbons. We also evaluate the changes in these effects brought about by varying the width of the nanoribbons. Our results show that, for ribbons of small width, the ones with a boron edge show semiconducting behaviour regardless of the nature of edge passivation, whereas nitrogen-edged nanoribbons display a range of conduction properties including half-metallic, metallic and semiconducting properties depending on the nature of edge passivation. On the other hand, ribbons of larger width show metallic behaviour. We also study the effect of external electric fields on the band structure of both boron-edged and nitrogen-edged nanoribbons and the trends in these effects with varying width. We find that both boron- and nitrogen-edged nanoribbons retain their zero-field conduction properties even in the presence of an electric field directed from the boron/nitrogen edge to the carbon edge. Our transport study of hydrogen-passivated carbon- and nitrogen-edged zigzag BNC nanoribbons reveals strong spin-filter properties.

  4. Electronic Structure of the Perylene / Zinc Oxide Interface: A Computational Study of Photoinduced Electron Transfer and Impact of Surface Defects

    KAUST Repository

    Li, Jingrui

    2015-07-29

    The electronic properties of dye-sensitized semiconductor surfaces consisting of pery- lene chromophores chemisorbed on zinc oxide via different spacer-anchor groups, have been studied at the density-functional-theory level. The energy distributions of the donor states and the rates of photoinduced electron transfer from dye to surface are predicted. We evaluate in particular the impact of saturated versus unsaturated aliphatic spacer groups inserted between the perylene chromophore and the semiconductor as well as the influence of surface defects on the electron-injection rates.

  5. Electronic Structure of the Perylene / Zinc Oxide Interface: A Computational Study of Photoinduced Electron Transfer and Impact of Surface Defects

    KAUST Repository

    Li, Jingrui; Li, Hong; Winget, Paul; Bredas, Jean-Luc

    2015-01-01

    The electronic properties of dye-sensitized semiconductor surfaces consisting of pery- lene chromophores chemisorbed on zinc oxide via different spacer-anchor groups, have been studied at the density-functional-theory level. The energy distributions of the donor states and the rates of photoinduced electron transfer from dye to surface are predicted. We evaluate in particular the impact of saturated versus unsaturated aliphatic spacer groups inserted between the perylene chromophore and the semiconductor as well as the influence of surface defects on the electron-injection rates.

  6. Computer experiments on the imaging of point defects with the conventional transmission electron microscope

    Energy Technology Data Exchange (ETDEWEB)

    Krakow, W [Xerox Corp., Rochester, N.Y. (USA)

    1978-02-01

    To aid in the interpretation of high resolution electron micrographs of defect structures in crystals, computer-simulated dark-field electron micrographs have been obtained for a variety of point defects in metals. Interpretation of these images in terms of atomic positions and atom correlations becomes straightforward, and it is a simple matter to distinguish between real structural information and image artifacts produced by the phase contrast mechanism in the electron optical imaging process.

  7. Molecular Computational Investigation of Electron Transfer Kinetics across Cytochrome-Iron Oxide Interfaces

    International Nuclear Information System (INIS)

    Kerisit, Sebastien N.; Rosso, Kevin M.; Dupuis, Michel; Valiev, Marat

    2007-01-01

    The interface between electron transfer proteins such as cytochromes and solid phase mineral oxides is central to the activity of dissimilatory-metal reducing bacteria. A combination of potential-based molecular dynamics simulations and ab initio electronic structure calculations are used in the framework of Marcus' electron transfer theory to compute elementary electron transfer rates from a well-defined cytochrome model, namely the small tetraheme cytochrome (STC) from Shewanella oneidensis, to surfaces of the iron oxide mineral hematite (a-Fe2O3). Room temperature molecular dynamics simulations show that an isolated STC molecule favors surface attachment via direct contact of hemes I and IV at the poles of the elongated axis, with electron transfer distances as small as 9 Angstroms. The cytochrome remains attached to the mineral surface in the presence of water and shows limited surface diffusion at the interface. Ab initio electronic coupling matrix element (VAB) calculations of configurations excised from the molecular dynamics simulations reveal VAB values ranging from 1 to 20 cm-1, consistent with nonadiabaticity. Using these results, together with experimental data on the redox potential of hematite and hemes in relevant cytochromes and calculations of the reorganization energy from cluster models, we estimate the rate of electron transfer across this model interface to range from 1 to 1000 s-1 for the most exothermic driving force considered in this work, and from 0.01 to 20 s-1 for the most endothermic. This fairly large range of electron transfer rates highlights the sensitivity of the rate upon the electronic coupling matrix element, which is in turn dependent on the fluctuations of the heme configuration at the interface. We characterize this dependence using an idealized bis-imidazole heme to compute from first principles the VAB variation due to porphyrin ring orientation, electron transfer distance, and mineral surface termination. The electronic

  8. Study on discrete space charge effects in electron beams and guns

    International Nuclear Information System (INIS)

    Tang Tiantong

    1990-01-01

    The discrete space charge effects in electron beams are studied and a statistical dynamics equation of the ensemble of beam electrons is derived. An approximated analytical solution of this equation is given. This equation has been applied to beam crossover and field-emission and thermal-emission gun problems. The computer calculation results agree on the whole with those of Monte Carlo simulation and experimental data. (orig.)

  9. 77 FR 34063 - Certain Electronic Devices, Including Mobile Phones and Tablet Computers, and Components Thereof...

    Science.gov (United States)

    2012-06-08

    ... Phones and Tablet Computers, and Components Thereof Institution of Investigation AGENCY: U.S... the United States after importation of certain electronic devices, including mobile phones and tablet... mobile phones and tablet computers, and components thereof that infringe one or more of claims 1-3 and 5...

  10. Quantum computers based on electron spins controlled by ultrafast off-resonant single optical pulses.

    Science.gov (United States)

    Clark, Susan M; Fu, Kai-Mei C; Ladd, Thaddeus D; Yamamoto, Yoshihisa

    2007-07-27

    We describe a fast quantum computer based on optically controlled electron spins in charged quantum dots that are coupled to microcavities. This scheme uses broadband optical pulses to rotate electron spins and provide the clock signal to the system. Nonlocal two-qubit gates are performed by phase shifts induced by electron spins on laser pulses propagating along a shared waveguide. Numerical simulations of this scheme demonstrate high-fidelity single-qubit and two-qubit gates with operation times comparable to the inverse Zeeman frequency.

  11. A model and computer code for the Monte Carlo simulation of relativistic electron and positron penetration through matter

    International Nuclear Information System (INIS)

    Ismail, M.; Liljequist, D.

    1986-10-01

    In the present model, the treatment of elastic scattering is based on the similarity of multiple scattering processes with equal transport mean free path /LAMBDA/sub(tr). Elastic scattering events are separated by an artificially enlarged mean free path. In such events, scattering is optionally performed either by means of a single, energy-dependent scattering angle, or by means of a scattering angle distribution of the same form as the screened Rutherford cross section, but with an artificial screening factor. The physically correct /LAMBDA/sub(tr) value is obtained by appropriate choice of scattering angle or screening factor, respectively. We find good agreement with experimental transmission and with energy loss distributions. The Rutherford-like model gives good agreement with experimental angular distribution even for the penetration of very thin layers. Treatment of electron energy loss is based on the partial CSDA method: energy losses W WMINSE are treated as discrete electron-electron or positron-electron scattering events. Similarly, for bremsstrahlung photon energies W WMINR are treated at discrete events. The sensitivity of the model to the parameters WMINSE and WMINR is studied. WMINR can, in practise, be made negligibly small, and WMINSE can without any excessive computer time be made as small as to give results in good agreement with experiment and with computations based on Landau theory of straggling. Using this model, we study some of the characteristic features of relativistic electron transmission, energy loss distributions, straggling, angular distributions and trajectories. (authors)

  12. An Exploratory Study on a Chest-Worn Computer for Evaluation of Diet, Physical Activity and Lifestyle

    Directory of Open Access Journals (Sweden)

    Mingui Sun

    2015-01-01

    Full Text Available Recently, wearable computers have become new members in the family of mobile electronic devices, adding new functions to those provided by smartphones and tablets. As "always-on" miniature computers in the personal space, they will play increasing roles in the field of healthcare. In this work, we present our development of eButton, a wearable computer designed as a personalized, attractive, and convenient chest pin in a circular shape. It contains a powerful microprocessor, numerous electronic sensors, and wireless communication links. We describe its design concepts, electronic hardware, data processing algorithms, and its applications to the evaluation of diet, physical activity and lifestyle in the study of obesity and other chronic diseases.

  13. The structure of spinach Photosystem I studied by electron microscopy

    NARCIS (Netherlands)

    Boekema, Egbert J.; Wynn, R. Max; Malkin, Richard

    1990-01-01

    The structure of three types of Photosystem I (PS I) complex isolated from spinach chloroplasts was studied by electron microscopy and computer image analysis. Molecular projections (top views and side views) of a native PS I complex (PSI-200), an antenna-depleted PS I complex (PSI-100) and the PS I

  14. Working and learning with electronic performance support systems: An effectiveness study

    NARCIS (Netherlands)

    Bastiaens, T.J.; Nijhof, W.J.; Streumer, Jan; Abma, Harmen J.

    1997-01-01

    In this study the effectiveness of electronic performance support systems (EPSS) is reported. Some of the expected advantages of EPSS, such as an increase in productivity and improved learning are evaluated with insurance agents using laptop computers. Theoretical statements, research design and

  15. Electron beam treatment planning: A review of dose computation methods

    International Nuclear Information System (INIS)

    Mohan, R.; Riley, R.; Laughlin, J.S.

    1983-01-01

    Various methods of dose computations are reviewed. The equivalent path length methods used to account for body curvature and internal structure are not adequate because they ignore the lateral diffusion of electrons. The Monte Carlo method for the broad field three-dimensional situation in treatment planning is impractical because of the enormous computer time required. The pencil beam technique may represent a suitable compromise. The behavior of a pencil beam may be described by the multiple scattering theory or, alternatively, generated using the Monte Carlo method. Although nearly two orders of magnitude slower than the equivalent path length technique, the pencil beam method improves accuracy sufficiently to justify its use. It applies very well when accounting for the effect of surface irregularities; the formulation for handling inhomogeneous internal structure is yet to be developed

  16. Teaching strategies applied to teaching computer networks in Engineering in Telecommunications and Electronics

    Directory of Open Access Journals (Sweden)

    Elio Manuel Castañeda-González

    2016-07-01

    Full Text Available Because of the large impact that today computer networks, their study in related fields such as Telecommunications Engineering and Electronics is presented to the student with great appeal. However, by digging in content, lacking a strong practical component, you can make this interest decreases considerably. This paper proposes the use of teaching strategies and analogies, media and interactive applications that enhance the teaching of discipline networks and encourage their study. It is part of an analysis of how the teaching of the discipline process is performed and then a description of each of these strategies is done with their respective contribution to student learning.

  17. NATO Advanced Study Institute on Superconducting Electronics

    CERN Document Server

    Nisenhoff, Martin; Superconducting Electronics

    1989-01-01

    The genesis of the NATO Advanced Study Institute (ASI) upon which this volume is based, occurred during the summer of 1986 when we came to the realization that there had been significant progress during the early 1980's in the field of superconducting electronics and in applications of this technology. Despite this progress, there was a perception among many engineers and scientists that, with the possible exception of a limited number of esoteric fundamental studies and applications (e.g., the Josephson voltage standard or the SQUID magnetometer), there was no significant future for electronic systems incorporating superconducting elements. One of the major reasons for this perception was the aversion to handling liquid helium or including a closed-cycle helium liquefier. In addition, many critics felt that IBM's cancellation of its superconducting computer project in 1983 was "proof" that superconductors could not possibly compete with semiconductors in high-speed signal processing. From our persp...

  18. Numerical studies of electron dynamics in oblique quasi-perpendicular collisionless shock waves

    International Nuclear Information System (INIS)

    Liewer, P.C.; Decyk, V.K.; Dawson, J.M.; Lembege, B.

    1991-01-01

    Linear and nonlinear electron damping of the whistler precursor wave train to low Mach number quasi-perpendicular oblique shocks is studied using a one-dimensional electromagnetic plasma simulation code with particle electrons and ions. In some parameter regimes, electrons are observed to trap along the magnetic field lines in the potential of the whistler precursor wave train. This trapping can lead to significant electron heating in front of the shock for β e (∼10% or less). Use of the 64-processor Caltech/JPL Mark IIIfp hypercube concurrent computer has enables us to make long runs using realistic mass ratios (m i /m e = 1,600) in the full particle in-cell code and thus simulate shock parameter regimes and phenomena not previously studied numerically

  19. Computer Music

    Science.gov (United States)

    Cook, Perry R.

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

  20. Device controllers using an industrial personal computer of the PF 2.5-GeV Electron Linac at KEK

    International Nuclear Information System (INIS)

    Otake, Yuji; Yokota, Mitsuhiro; Kakihara, Kazuhisa; Ogawa, Yujiro; Ohsawa, Satoshi; Shidara, Tetsuo; Nakahara, Kazuo

    1992-01-01

    Device controllers for electron guns and slits using an industrial personal computer have been designed and installed in the Photon Factory 2.5-GeV Electron Linac at KEK. The design concept of the controllers is to realize a reliable system and good productivity of hardware and software by using an industrial personal computer and a programmable sequence controller. The device controllers have been working reliably for several years. (author)

  1. The utilization of electronic computers for bone density measurements with iodine 125 profile scanner

    International Nuclear Information System (INIS)

    Reiners, C.

    1974-01-01

    The utilization of electronic computers in the determination of the mineral content in bone with the 125 I profile scanner offers many advantages. The computer considerably lessens intensive work of routine evaluation. It enables the direct calculation of the attenuation coefficients. This means a greater accuracy and correctness of the results compared to the former 'graphical' method, as the approximations are eliminated and reference errors are avoided. (orig./LH) [de

  2. Identify and rank key factors influencing the adoption of cloud computing for a healthy Electronics

    Directory of Open Access Journals (Sweden)

    Javad Shukuhy

    2015-02-01

    Full Text Available Cloud computing as a new technology with Internet infrastructure and new approaches can be significant benefits in providing medical services electronically. Aplying this technology in E-Health requires consideration of various factors. The main objective of this study is to identify and rank the factors influencing the adoption of e-health cloud. Based on the Technology-Organization-Environment (TOE framework and Human-Organization-Technology fit (HOT-fit model, 16 sub-factors were identified in four major factors. With survey of 60 experts, academics and experts in health information technology and with the help of fuzzy analytic hierarchy process had ranked these sub-factors and factors. In the literature, considering newness this study, no internal or external study, have not alluded these number of criteria. The results show that when deciding to adopt cloud computing in E-Health, respectively, must be considered technological, human, organizational and environmental factors.

  3. Computation of quantum electron transport with local current conservation using quantum trajectories

    International Nuclear Information System (INIS)

    Alarcón, A; Oriols, X

    2009-01-01

    A recent proposal for modeling time-dependent quantum electron transport with Coulomb and exchange correlations using quantum (Bohm) trajectories (Oriols 2007 Phys. Rev. Lett. 98 066803) is extended towards the computation of the total (particle plus displacement) current in mesoscopic devices. In particular, two different methods for the practical computation of the total current are compared. The first method computes the particle and the displacement currents from the rate of Bohm particles crossing a particular surface and the time-dependent variations of the electric field there. The second method uses the Ramo–Shockley theorem to compute the total current on that surface from the knowledge of the Bohm particle dynamics in a 3D volume and the time-dependent variations of the electric field on the boundaries of that volume. From a computational point of view, it is shown that both methods achieve local current conservation, but the second is preferred because it is free from 'spurious' peaks. A numerical example, a Bohm trajectory crossing a double-barrier tunneling structure, is presented, supporting the conclusions

  4. Computational methods for constructing protein structure models from 3D electron microscopy maps.

    Science.gov (United States)

    Esquivel-Rodríguez, Juan; Kihara, Daisuke

    2013-10-01

    Protein structure determination by cryo-electron microscopy (EM) has made significant progress in the past decades. Resolutions of EM maps have been improving as evidenced by recently reported structures that are solved at high resolutions close to 3Å. Computational methods play a key role in interpreting EM data. Among many computational procedures applied to an EM map to obtain protein structure information, in this article we focus on reviewing computational methods that model protein three-dimensional (3D) structures from a 3D EM density map that is constructed from two-dimensional (2D) maps. The computational methods we discuss range from de novo methods, which identify structural elements in an EM map, to structure fitting methods, where known high resolution structures are fit into a low-resolution EM map. A list of available computational tools is also provided. Copyright © 2013 Elsevier Inc. All rights reserved.

  5. The ELPA library: scalable parallel eigenvalue solutions for electronic structure theory and computational science.

    Science.gov (United States)

    Marek, A; Blum, V; Johanni, R; Havu, V; Lang, B; Auckenthaler, T; Heinecke, A; Bungartz, H-J; Lederer, H

    2014-05-28

    Obtaining the eigenvalues and eigenvectors of large matrices is a key problem in electronic structure theory and many other areas of computational science. The computational effort formally scales as O(N(3)) with the size of the investigated problem, N (e.g. the electron count in electronic structure theory), and thus often defines the system size limit that practical calculations cannot overcome. In many cases, more than just a small fraction of the possible eigenvalue/eigenvector pairs is needed, so that iterative solution strategies that focus only on a few eigenvalues become ineffective. Likewise, it is not always desirable or practical to circumvent the eigenvalue solution entirely. We here review some current developments regarding dense eigenvalue solvers and then focus on the Eigenvalue soLvers for Petascale Applications (ELPA) library, which facilitates the efficient algebraic solution of symmetric and Hermitian eigenvalue problems for dense matrices that have real-valued and complex-valued matrix entries, respectively, on parallel computer platforms. ELPA addresses standard as well as generalized eigenvalue problems, relying on the well documented matrix layout of the Scalable Linear Algebra PACKage (ScaLAPACK) library but replacing all actual parallel solution steps with subroutines of its own. For these steps, ELPA significantly outperforms the corresponding ScaLAPACK routines and proprietary libraries that implement the ScaLAPACK interface (e.g. Intel's MKL). The most time-critical step is the reduction of the matrix to tridiagonal form and the corresponding backtransformation of the eigenvectors. ELPA offers both a one-step tridiagonalization (successive Householder transformations) and a two-step transformation that is more efficient especially towards larger matrices and larger numbers of CPU cores. ELPA is based on the MPI standard, with an early hybrid MPI-OpenMPI implementation available as well. Scalability beyond 10,000 CPU cores for problem

  6. Design of Carborane Molecular Architectures via Electronic Structure Computations

    International Nuclear Information System (INIS)

    Oliva, J.M.; Serrano-Andres, L.; Klein, D.J.; Schleyer, P.V.R.; Mich, J.

    2009-01-01

    Quantum-mechanical electronic structure computations were employed to explore initial steps towards a comprehensive design of poly carborane architectures through assembly of molecular units. Aspects considered were (i) the striking modification of geometrical parameters through substitution, (ii) endohedral carboranes and proposed ejection mechanisms for energy/ion/atom/energy storage/transport, (iii) the excited state character in single and dimeric molecular units, and (iv) higher architectural constructs. A goal of this work is to find optimal architectures where atom/ion/energy/spin transport within carborane superclusters is feasible in order to modernize and improve future photo energy processes.

  7. New Advancements in the Study of the Uniform Electron Gas with Full Configuration Interaction Quantum Monte Carlo

    Science.gov (United States)

    Ruggeri, Michele; Luo, Hongjun; Alavi, Ali

    Full Configuration Interaction Quantum Monte Carlo (FCIQMC) is able to give remarkably accurate results in the study of atoms and molecules. The study of the uniform electron gas (UEG) on the other hand has proven to be much harder, particularly in the low density regime. The source of this difficulty comes from the strong interparticle correlations that arise at low density, and essentially forbid the study of the electron gas in proximity of Wigner crystallization. We extend a previous study on the three dimensional electron gas computing the energy of a fully polarized gas for N=27 electrons at high and medium density (rS = 0 . 5 to 5 . 0). We show that even when dealing with a polarized UEG the computational cost of the study of systems with rS > 5 . 0 is prohibitive; in order to deal with correlations and to extend the density range that to be studied we introduce a basis of localized states and an effective transcorrelated Hamiltonian.

  8. Computer Cataloging of Electronic Journals in Unstable Aggregator Databases: The Hong Kong Baptist University Library Experience.

    Science.gov (United States)

    Li, Yiu-On; Leung, Shirley W.

    2001-01-01

    Discussion of aggregator databases focuses on a project at the Hong Kong Baptist University library to integrate full-text electronic journal titles from three unstable aggregator databases into its online public access catalog (OPAC). Explains the development of the electronic journal computer program (EJCOP) to generate MARC records for…

  9. New Computational Approach to Electron Transport in Irregular Graphene Nanostructures

    Science.gov (United States)

    Mason, Douglas; Heller, Eric; Prendergast, David; Neaton, Jeffrey

    2009-03-01

    For novel graphene devices of nanoscale-to-macroscopic scale, many aspects of their transport properties are not easily understood due to difficulties in fabricating devices with regular edges. Here we develop a framework to efficiently calculate and potentially screen electronic transport properties of arbitrary nanoscale graphene device structures. A generalization of the established recursive Green's function method is presented, providing access to arbitrary device and lead geometries with substantial computer-time savings. Using single-orbital nearest-neighbor tight-binding models and the Green's function-Landauer scattering formalism, we will explore the transmission function of irregular two-dimensional graphene-based nanostructures with arbitrary lead orientation. Prepared by LBNL under contract DE-AC02-05CH11231 and supported by the U.S. Dept. of Energy Computer Science Graduate Fellowship under grant DE-FG02-97ER25308.

  10. Data mining technique for a secure electronic payment transaction using MJk-RSA in mobile computing

    Science.gov (United States)

    G. V., Ramesh Babu; Narayana, G.; Sulaiman, A.; Padmavathamma, M.

    2012-04-01

    Due to the evolution of the Electronic Learning (E-Learning), one can easily get desired information on computer or mobile system connected through Internet. Currently E-Learning materials are easily accessible on the desktop computer system, but in future, most of the information shall also be available on small digital devices like Mobile, PDA, etc. Most of the E-Learning materials are paid and customer has to pay entire amount through credit/debit card system. Therefore, it is very important to study about the security of the credit/debit card numbers. The present paper is an attempt in this direction and a security technique is presented to secure the credit/debit card numbers supplied over the Internet to access the E-Learning materials or any kind of purchase through Internet. A well known method i.e. Data Cube Technique is used to design the security model of the credit/debit card system. The major objective of this paper is to design a practical electronic payment protocol which is the safest and most secured mode of transaction. This technique may reduce fake transactions which are above 20% at the global level.

  11. Electron gun design study for the IUCF beam cooling system

    International Nuclear Information System (INIS)

    Friesel, D.L.; Ellison, T.; Jones, W.P.

    1985-01-01

    The design of a low temperature electron beam cooling system for the Indiana University electron-cooled storage ring is in progress. The storage ring, which will accept the light ion beams from the existing k=200, multi-stage cyclotron facility, requires an electron beam variable in energy from about 7 to 275 keV. The electron beam system consists of a high perveance electron gun with Pierce geometry and a flat cathode. The gun and a 28 element accelerating column are immersed in a uniform longitudinal magnetic guide field. A computer modeling study of the system was conducted to determine electron beam density and transverse temperature variations as a function of anode region and accelerator column design parameters. Transverse electron beam temperatures (E /SUB t/ = mc 2 β 2 γ(/theta/ /SUB H/ +/theta/ /SUB v/ )) of less than a few tenths of an electron volt at a maximum current density of 0.4 A/cm 2 are desired over the full energy range. This was achieved in the calculations without the use of resonant focusing for a 2 Amp, 275 keV electron beam. Some systematics of the electron beam temperature variations with system design parameters are presented. A short discussion of the mechanical design of the proposed electron beam system is also given

  12. Computational micromechanics analysis of electron hopping and interfacial damage induced piezoresistive response in carbon nanotube-polymer nanocomposites

    International Nuclear Information System (INIS)

    Chaurasia, A K; Seidel, G D; Ren, X

    2014-01-01

    Carbon nanotube (CNT)-polymer nanocomposites have been observed to exhibit an effective macroscale piezoresistive response, i.e., change in macroscale resistivity when subjected to applied deformation. The macroscale piezoresistive response of CNT-polymer nanocomposites leads to deformation/strain sensing capabilities. It is believed that the nanoscale phenomenon of electron hopping is the major driving force behind the observed macroscale piezoresistivity of such nanocomposites. Additionally, CNT-polymer nanocomposites provide damage sensing capabilities because of local changes in electron hopping pathways at the nanoscale because of initiation/evolution of damage. The primary focus of the current work is to explore the effect of interfacial separation and damage at the nanoscale CNT-polymer interface on the effective macroscale piezoresistive response. Interfacial separation and damage are allowed to evolve at the CNT-polymer interface through coupled electromechanical cohesive zones, within a finite element based computational micromechanics framework, resulting in electron hopping based current density across the separated CNT-polymer interface. The macroscale effective material properties and gauge factors are evaluated using micromechanics techniques based on electrostatic energy equivalence. The impact of the electron hopping mechanism, nanoscale interface separation and damage evolution on the effective nanocomposite electrostatic and piezoresistive response is studied in comparison with the perfectly bonded interface. The effective electrostatic/piezoresistive response for the perfectly bonded interface is obtained based on a computational micromechanics model developed in the authors’ earlier work. It is observed that the macroscale effective gauge factors are highly sensitive to strain induced formation/disruption of electron hopping pathways, interface separation and the initiation/evolution of interfacial damage. (paper)

  13. Volumetric Studies of Earth's Electron Foreshock Using PEACE Data

    Science.gov (United States)

    Goldstein, Melvyn L.; Gurgiolo, Chris; Fazakersley, Andrew

    2010-01-01

    We describe the methodology used to set up and compute spatial derivatives of the electron moments using data acquired by the Plasma Electron And Current Experiment (PEACE) electron data from the four Cluster spacecraft. The results are used to investigate electron vorticity in the foreshock. What is found is that much of the measured vorticity, under nominal conditions, appears to be caused by changes in the flow direction of the return (either reflected or leakage from the magnetosheath) and strahl electron populations as they couple to changes in the magnetic field orientation. This in turn results in deflections in the total bulk velocity.

  14. A FORTRAN program for an IBM PC compatible computer for calculating kinematical electron diffraction patterns

    International Nuclear Information System (INIS)

    Skjerpe, P.

    1989-01-01

    This report describes a computer program which is useful in transmission electron microscopy. The program is written in FORTRAN and calculates kinematical electron diffraction patterns in any zone axis from a given crystal structure. Quite large unit cells, containing up to 2250 atoms, can be handled by the program. The program runs on both the Helcules graphic card and the standard IBM CGA card

  15. Computer-integrated environments for electronics problem by means of the analog simulator PSPICE; Komp`yuterno-integrirovannye sredy dlya problemnogo obucheniya po ehlektronike na osnove analogovogo simulyatora PSPICE

    Energy Technology Data Exchange (ETDEWEB)

    Mileva, I; Petrov, A; Pavlov, I [Plovdivskij Univ., Plovdiv (Bulgaria)

    1996-12-31

    For the problem teaching purpose the computer-integrated environments are developed for simulation of electronic circuits. CIE for study of typical analog electronic circuits called STUDENT`s MODULE are described. Simulation of electronic circuits carried out by means of the analog simulator PSPICE. 9 refs.; 3 figs.

  16. Studies in the electronic structure of matter

    International Nuclear Information System (INIS)

    Swarts, C.A.

    1979-01-01

    The results of various theories for the angular distribution of electrons photoemitted from the outermost p-shell of rare gas atoms are compared. The theories compared are the local density theories of Slater (X/sub α/) and of Hohenberg, Kohn and Sham, the pseudopotential method, Hartree-Fock theory as evaluated by Kennedy and Manson, and Amusia's random phase approximation with exchange (RPAE). Extended Huekel theory is applied to GaAs, GaP, and to the nitrogen isoelectronic trap in GaAs and GaP. The computer perfect crystal band structures are found to be in reasonable agreement with those computed with empirical pseudopotentials. Nitrogen impurity levels in GaAs and GaP are calculated using a cluster model. By means of model calculations for an independent electron metal, exact lineshapes are obtained for the photon absorption, emission and photoemission spectra of deep core states. 97 references

  17. Study of Material Flow of End-of-Life Computer Equipment (e-wastes ...

    African Journals Online (AJOL)

    In this study, a material flow model for the analysis of e-waste generation from computer equipment in Kaduna and Abuja in Nigeria has been developed and compared with that of Lagos which has been studied earlier. Data used to develop the models are the sales data from major distributors of electronics in the study ...

  18. Electronic structure of BN-aromatics: Choice of reliable computational tools

    Science.gov (United States)

    Mazière, Audrey; Chrostowska, Anna; Darrigan, Clovis; Dargelos, Alain; Graciaa, Alain; Chermette, Henry

    2017-10-01

    The importance of having reliable calculation tools to interpret and predict the electronic properties of BN-aromatics is directly linked to the growing interest for these very promising new systems in the field of materials science, biomedical research, or energy sustainability. Ionization energy (IE) is one of the most important parameters to approach the electronic structure of molecules. It can be theoretically estimated, but in order to evaluate their persistence and propose the most reliable tools for the evaluation of different electronic properties of existent or only imagined BN-containing compounds, we took as reference experimental values of ionization energies provided by ultra-violet photoelectron spectroscopy (UV-PES) in gas phase—the only technique giving access to the energy levels of filled molecular orbitals. Thus, a set of 21 aromatic molecules containing B-N bonds and B-N-B patterns has been merged for a comparison between experimental IEs obtained by UV-PES and various theoretical approaches for their estimation. Time-Dependent Density Functional Theory (TD-DFT) methods using B3LYP and long-range corrected CAM-B3LYP functionals are used, combined with the Δ SCF approach, and compared with electron propagator theory such as outer valence Green's function (OVGF, P3) and symmetry adapted cluster-configuration interaction ab initio methods. Direct Kohn-Sham estimation and "corrected" Kohn-Sham estimation are also given. The deviation between experimental and theoretical values is computed for each molecule, and a statistical study is performed over the average and the root mean square for the whole set and sub-sets of molecules. It is shown that (i) Δ SCF+TDDFT(CAM-B3LYP), OVGF, and P3 are the most efficient way for a good agreement with UV-PES values, (ii) a CAM-B3LYP range-separated hybrid functional is significantly better than B3LYP for the purpose, especially for extended conjugated systems, and (iii) the "corrected" Kohn-Sham result is a

  19. A Computational and Theoretical Study of Conductance in Hydrogen-bonded Molecular Junctions

    Science.gov (United States)

    Wimmer, Michael

    This thesis is devoted to the theoretical and computational study of electron transport in molecular junctions where one or more hydrogen bonds are involved in the process. While electron transport through covalent bonds has been extensively studied, in recent work the focus has been shifted towards hydrogen-bonded systems due to their ubiquitous presence in biological systems and their potential in forming nano-junctions between molecular electronic devices and biological systems. This analysis allows us to significantly expand our comprehension of the experimentally observed result that the inclusion of hydrogen bonding in a molecular junction significantly impacts its transport properties, a fact that has important implications for our understanding of transport through DNA, and nano-biological interfaces in general. In part of this work I have explored the implications of quasiresonant transport in short chains of weakly-bonded molecular junctions involving hydrogen bonds. I used theoretical and computational analysis to interpret recent experiments and explain the role of Fano resonances in the transmission properties of the junction. In a different direction, I have undertaken the study of the transversal conduction through nucleotide chains that involve a variable number of different hydrogen bonds, e.g. NH˙˙˙O, OH˙˙˙O, and NH˙˙˙N, which are the three most prevalent hydrogen bonds in biological systems and organic electronics. My effort here has focused on the analysis of electronic descriptors that allow a simplified conceptual and computational understanding of transport properties. Specifically, I have expanded our previous work where the molecular polarizability was used as a conductance descriptor to include the possibility of atomic and bond partitions of the molecular polarizability. This is important because it affords an alternative molecular description of conductance that is not based on the conventional view of molecular orbitals as

  20. A computational perspective of vibrational and electronic analysis of potential photosensitizer 2-chlorothioxanthone

    Science.gov (United States)

    Ali, Narmeen; Mansha, Asim; Asim, Sadia; Zahoor, Ameer Fawad; Ghafoor, Sidra; Akbar, Muhammad Usman

    2018-03-01

    This paper deals with combined theoretical and experimental study of geometric, electronic and vibrational properties of 2-chlorothioxanthone (CTX) molecule which is potential photosensitizer. The FT-IR spectrum of CTX in solid phase was recorded in 4000-400 cm-1 region. The UV-Vis. absorption spectrum was also recorded in the laboratory as well as computed at DFT/B3LYP level in five different phases viz. gas, water, DMSO, acetone and ethanol. The quantum mechanics based theoretical IR and Raman spectra were also calculated for the title compound employing HF and DFT functional with 3-21G+, 6-31G+ and 6-311G+, 6-311G++ basis sets, respectively, and assignment of each vibrational frequency has been done on the basis of potential energy distribution (PED). A comparison has been made between theoretical and experimental vibrational spectra as well as for the UV-Vis. absorption spectra. The computed infra red & Raman spectra by DFT compared with experimental spectra along with reliable vibrational assignment based on PED. The calculated electronic properties, results of natural bonding orbital (NBO) analysis, charge distribution, dipole moment and energies have been reported in the paper. Bimolecular quenching of triplet state of CTX in the presence of triethylamine, 2-propanol triethylamine and diazobicyclooctane (DABCO) reflect the interactions between them. The bimolecular quenching rate constant is fastest for interaction of 3CTX in the presence of DABCO reflecting their stronger interactions.

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

    International Nuclear Information System (INIS)

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

    2016-01-01

    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. (paper)

  2. Reconciliation of the cloud computing model with US federal electronic health record regulations.

    Science.gov (United States)

    Schweitzer, Eugene J

    2012-01-01

    Cloud computing refers to subscription-based, fee-for-service utilization of computer hardware and software over the Internet. The model is gaining acceptance for business information technology (IT) applications because it allows capacity and functionality to increase on the fly without major investment in infrastructure, personnel or licensing fees. Large IT investments can be converted to a series of smaller operating expenses. Cloud architectures could potentially be superior to traditional electronic health record (EHR) designs in terms of economy, efficiency and utility. A central issue for EHR developers in the US is that these systems are constrained by federal regulatory legislation and oversight. These laws focus on security and privacy, which are well-recognized challenges for cloud computing systems in general. EHRs built with the cloud computing model can achieve acceptable privacy and security through business associate contracts with cloud providers that specify compliance requirements, performance metrics and liability sharing.

  3. Electronic Publishing.

    Science.gov (United States)

    Lancaster, F. W.

    1989-01-01

    Describes various stages involved in the applications of electronic media to the publishing industry. Highlights include computer typesetting, or photocomposition; machine-readable databases; the distribution of publications in electronic form; computer conferencing and electronic mail; collaborative authorship; hypertext; hypermedia publications;…

  4. A computer code package for Monte Carlo photon-electron transport simulation Comparisons with experimental benchmarks

    International Nuclear Information System (INIS)

    Popescu, Lucretiu M.

    2000-01-01

    A computer code package (PTSIM) for particle transport Monte Carlo simulation was developed using object oriented techniques of design and programming. A flexible system for simulation of coupled photon, electron transport, facilitating development of efficient simulation applications, was obtained. For photons: Compton and photo-electric effects, pair production and Rayleigh interactions are simulated, while for electrons, a class II condensed history scheme was considered, in which catastrophic interactions (Moeller electron-electron interaction, bremsstrahlung, etc.) are treated in detail and all other interactions with reduced individual effect on electron history are grouped together using continuous slowing down approximation and energy straggling theories. Electron angular straggling is simulated using Moliere theory or a mixed model in which scatters at large angles are treated as distinct events. Comparisons with experimentally benchmarks for electron transmission and bremsstrahlung emissions energy and angular spectra, and for dose calculations are presented

  5. The Impacts of Attitudes and Engagement on Electronic Word of Mouth (eWOM) of Mobile Sensor Computing Applications.

    Science.gov (United States)

    Zhao, Yu; Liu, Yide; Lai, Ivan K W; Zhang, Hongfeng; Zhang, Yi

    2016-03-18

    As one of the latest revolutions in networking technology, social networks allow users to keep connected and exchange information. Driven by the rapid wireless technology development and diffusion of mobile devices, social networks experienced a tremendous change based on mobile sensor computing. More and more mobile sensor network applications have appeared with the emergence of a huge amount of users. Therefore, an in-depth discussion on the human-computer interaction (HCI) issues of mobile sensor computing is required. The target of this study is to extend the discussions on HCI by examining the relationships of users' compound attitudes (i.e., affective attitudes, cognitive attitude), engagement and electronic word of mouth (eWOM) behaviors in the context of mobile sensor computing. A conceptual model is developed, based on which, 313 valid questionnaires are collected. The research discusses the level of impact on the eWOM of mobile sensor computing by considering user-technology issues, including the compound attitude and engagement, which can bring valuable discussions on the HCI of mobile sensor computing in further study. Besides, we find that user engagement plays a mediating role between the user's compound attitudes and eWOM. The research result can also help the mobile sensor computing industry to develop effective strategies and build strong consumer user-product (brand) relationships.

  6. Electronic correlation studies. III. Self-correlated field method. Application to 2S ground state and 2P excited state of three-electron atomic systems

    International Nuclear Information System (INIS)

    Lissillour, R.; Guerillot, C.R.

    1975-01-01

    The self-correlated field method is based on the insertion in the group product wave function of pair functions built upon a set of correlated ''local'' functions and of ''nonlocal'' functions. This work is an application to three-electron systems. The effects of the outer electron on the inner pair are studied. The total electronic energy and some intermediary results such as pair energies, Coulomb and exchange ''correlated'' integrals, are given. The results are always better than those given by conventional SCF computations and reach the same level of accuracy as those given by more laborious methods used in correlation studies. (auth)

  7. Application of maximum entropy method for the study of electron ...

    Indian Academy of Sciences (India)

    in terms of the computing power of the machine on which it runs. Since the electron ... Table 1. The Debye–Waller factors of individual atoms and the reliability indices of three sulphides. .... The size of the electron cloud indicates the size of the ...

  8. Plant Layout Analysis by Computer Simulation for Electronic Manufacturing Service Plant

    OpenAIRE

    Visuwan D.; Phruksaphanrat B

    2014-01-01

    In this research, computer simulation is used for Electronic Manufacturing Service (EMS) plant layout analysis. The current layout of this manufacturing plant is a process layout, which is not suitable due to the nature of an EMS that has high-volume and high-variety environment. Moreover, quick response and high flexibility are also needed. Then, cellular manufacturing layout design was determined for the selected group of products. Systematic layout planning (SLP) was used to analyze and de...

  9. Theoretical and computational studies of the sheath of a planar wall

    Science.gov (United States)

    Giraudo, Martina; Camporeale, Enrico; Delzanno, Gian Luca; Lapenta, Giovanni

    2012-03-01

    We present an investigation of the stability and nonlinear evolution of the sheath of a planar wall. We focus on the electrostatic limit. The stability analysis is conducted with a fluid model where continuity and momentum equations for the electrons and ions are coupled through Poisson's equation. The effect of electron emission from the wall is studied parametrically. Our results show that a sheath instability associated with the emitted electrons can exist. Following Ref. [1], it is interpreted as a Rayleigh-Taylor instability driven by the favorable combination of the sheath electron density gradient and electric field. Fully kinetic Particle-In-Cell (PIC) simulations will also be presented to investigate whether this instability indeed exists and to study the nonlinear effect of electron emission on the sheath profiles. The simulations will be conducted with CPIC, a new electrostatic PIC code that couples the standard PIC algorithm with strategies for generation and adaptation of the computational grid. [4pt] [1] G.L. Delzanno, ``A paradigm for the stability of the plasma sheath against fluid perturbations,'' Phys. Plasmas 18, 103508 (2011).

  10. Computational Modeling | Bioenergy | NREL

    Science.gov (United States)

    cell walls and are the source of biofuels and biomaterials. Our modeling investigates their properties . Quantum Mechanical Models NREL studies chemical and electronic properties and processes to reduce barriers Computational Modeling Computational Modeling NREL uses computational modeling to increase the

  11. Electron-molecule collisions

    International Nuclear Information System (INIS)

    Shimamura, I.; Takayanagi, K.

    1984-01-01

    The study of collision processes plays an important research role in modern physics. Many significant discoveries have been made by means of collision experiments. Based on theoretical, experimental, and computational studies, this volume presents an overview detailing the basic processes of electron-molecule collisions. The editors have collected papers-written by a group of international experts-that consider a diverse range of phenomena occurring in electronmolecule collisions. The volume discusses first the basic formulation for scattering problems and then gives an outline of the physics of electron-molecule collisions. The main topics covered are rotational transitions, vibrational transitions, dissociation of molecules in slow collisions, the electron-molecule collision as a spectroscopic tool for studying molecular electronic structures, and experimental and computational techniques for determining the cross sections. These well-referenced chapters are self-contained and can be read independently or consecutively. Authoritative and up-to-date, Electron-Molecule Collisions is a useful addition to the libraries of students and researchers in the fields of atomic, molecular, and chemical physics, and physical chemistry

  12. Reconciliation of the cloud computing model with US federal electronic health record regulations

    Science.gov (United States)

    2011-01-01

    Cloud computing refers to subscription-based, fee-for-service utilization of computer hardware and software over the Internet. The model is gaining acceptance for business information technology (IT) applications because it allows capacity and functionality to increase on the fly without major investment in infrastructure, personnel or licensing fees. Large IT investments can be converted to a series of smaller operating expenses. Cloud architectures could potentially be superior to traditional electronic health record (EHR) designs in terms of economy, efficiency and utility. A central issue for EHR developers in the US is that these systems are constrained by federal regulatory legislation and oversight. These laws focus on security and privacy, which are well-recognized challenges for cloud computing systems in general. EHRs built with the cloud computing model can achieve acceptable privacy and security through business associate contracts with cloud providers that specify compliance requirements, performance metrics and liability sharing. PMID:21727204

  13. EDF: Computing electron number probability distribution functions in real space from molecular wave functions

    Science.gov (United States)

    Francisco, E.; Pendás, A. Martín; Blanco, M. A.

    2008-04-01

    Given an N-electron molecule and an exhaustive partition of the real space ( R) into m arbitrary regions Ω,Ω,…,Ω ( ⋃i=1mΩ=R), the edf program computes all the probabilities P(n,n,…,n) of having exactly n electrons in Ω, n electrons in Ω,…, and n electrons ( n+n+⋯+n=N) in Ω. Each Ω may correspond to a single basin (atomic domain) or several such basins (functional group). In the later case, each atomic domain must belong to a single Ω. The program can manage both single- and multi-determinant wave functions which are read in from an aimpac-like wave function description ( .wfn) file (T.A. Keith et al., The AIMPAC95 programs, http://www.chemistry.mcmaster.ca/aimpac, 1995). For multi-determinantal wave functions a generalization of the original .wfn file has been introduced. The new format is completely backwards compatible, adding to the previous structure a description of the configuration interaction (CI) coefficients and the determinants of correlated wave functions. Besides the .wfn file, edf only needs the overlap integrals over all the atomic domains between the molecular orbitals (MO). After the P(n,n,…,n) probabilities are computed, edf obtains from them several magnitudes relevant to chemical bonding theory, such as average electronic populations and localization/delocalization indices. Regarding spin, edf may be used in two ways: with or without a splitting of the P(n,n,…,n) probabilities into α and β spin components. Program summaryProgram title: edf Catalogue identifier: AEAJ_v1_0 Program summary URL:http://cpc.cs.qub.ac.uk/summaries/AEAJ_v1_0.html Program obtainable from: CPC Program Library, Queen's University, Belfast, N. Ireland Licensing provisions: Standard CPC licence, http://cpc.cs.qub.ac.uk/licence/licence.html No. of lines in distributed program, including test data, etc.: 5387 No. of bytes in distributed program, including test data, etc.: 52 381 Distribution format: tar.gz Programming language: Fortran 77 Computer

  14. Electronic and optical properties of families of polycyclic aromatic hydrocarbons: A systematic (time-dependent) density functional theory study

    International Nuclear Information System (INIS)

    Malloci, G.; Cappellini, G.; Mulas, G.; Mattoni, A.

    2011-01-01

    Graphical abstract: Electronic absorption spectra of the neutral molecules of the four PAH classes considered, as computed using the real-time real-space TD-DFT. Highlights: →We present a systematic comparative study of families of PAHs. → We computed electronic, optical, and transport properties as a function of size. → We considered oligoacenes, phenacenes, circumacenes, and oligorylenes. → Circumacenes have the best transport properties compared to the other classes. → Oligorylenes are much more efficient in absorbing low-energy photons. - Abstract: Homologous classes of polycyclic aromatic hydrocarbons (PAHs) in their crystalline state are among the most promising materials for organic opto-electronics. Following previous works on oligoacenes we present a systematic comparative study of the electronic, optical, and transport properties of oligoacenes, phenacenes, circumacenes, and oligorylenes. Using density functional theory (DFT) and time-dependent DFT we computed: (i) electron affinities and first ionization energies; (ii) quasiparticle correction to the highest occupied molecular orbital (HOMO)-lowest unoccupied molecular orbital (LUMO) gap; (iii) molecular reorganization energies and (iv) electronic absorption spectra of neutral and ±1 charged systems. The excitonic effects are estimated by comparing the optical gap and the quasiparticle corrected HOMO-LUMO energy gap. For each molecular property computed, general trends as a function of molecular size and charge state are discussed. Overall, we find that circumacenes have the best transport properties, displaying a steeper decrease of the molecular reorganization energy at increasing sizes, while oligorylenes are much more efficient in absorbing low-energy photons in comparison to the other classes.

  15. Pd-Catalyzed N-Arylation of Secondary Acyclic Amides: Catalyst Development, Scope, and Computational Study

    Science.gov (United States)

    Hicks, Jacqueline D.; Hyde, Alan M.; Cuezva, Alberto Martinez; Buchwald, Stephen L.

    2009-01-01

    We report the efficient N-arylation of acyclic secondary amides and related nucleophiles with aryl nonaflates, triflates, and chlorides. This method allows for easy variation of the aromatic component in tertiary aryl amides. A new biaryl phosphine with P-bound 3,5-(bis)trifluoromethylphenyl groups was found to be uniquely effective for this amidation. The critical aspects of the ligand were explored through synthetic, mechanistic, and computational studies. Systematic variation of the ligand revealed the importance of (1) a methoxy group on the aromatic carbon of the “top ring” ortho to the phosphorus and (2) two highly electron-withdrawing P-bound 3,5-(bis)trifluoromethylphenyl groups. Computational studies suggest the electron-deficient nature of the ligand is important in facilitating amide binding to the LPd(II)(Ph)(X) intermediate. PMID:19886610

  16. The Impacts of Attitudes and Engagement on Electronic Word of Mouth (eWOM of Mobile Sensor Computing Applications

    Directory of Open Access Journals (Sweden)

    Yu Zhao

    2016-03-01

    Full Text Available As one of the latest revolutions in networking technology, social networks allow users to keep connected and exchange information. Driven by the rapid wireless technology development and diffusion of mobile devices, social networks experienced a tremendous change based on mobile sensor computing. More and more mobile sensor network applications have appeared with the emergence of a huge amount of users. Therefore, an in-depth discussion on the human–computer interaction (HCI issues of mobile sensor computing is required. The target of this study is to extend the discussions on HCI by examining the relationships of users’ compound attitudes (i.e., affective attitudes, cognitive attitude, engagement and electronic word of mouth (eWOM behaviors in the context of mobile sensor computing. A conceptual model is developed, based on which, 313 valid questionnaires are collected. The research discusses the level of impact on the eWOM of mobile sensor computing by considering user-technology issues, including the compound attitude and engagement, which can bring valuable discussions on the HCI of mobile sensor computing in further study. Besides, we find that user engagement plays a mediating role between the user’s compound attitudes and eWOM. The research result can also help the mobile sensor computing industry to develop effective strategies and build strong consumer user—product (brand relationships.

  17. The Impacts of Attitudes and Engagement on Electronic Word of Mouth (eWOM) of Mobile Sensor Computing Applications

    Science.gov (United States)

    Zhao, Yu; Liu, Yide; Lai, Ivan K. W.; Zhang, Hongfeng; Zhang, Yi

    2016-01-01

    As one of the latest revolutions in networking technology, social networks allow users to keep connected and exchange information. Driven by the rapid wireless technology development and diffusion of mobile devices, social networks experienced a tremendous change based on mobile sensor computing. More and more mobile sensor network applications have appeared with the emergence of a huge amount of users. Therefore, an in-depth discussion on the human–computer interaction (HCI) issues of mobile sensor computing is required. The target of this study is to extend the discussions on HCI by examining the relationships of users’ compound attitudes (i.e., affective attitudes, cognitive attitude), engagement and electronic word of mouth (eWOM) behaviors in the context of mobile sensor computing. A conceptual model is developed, based on which, 313 valid questionnaires are collected. The research discusses the level of impact on the eWOM of mobile sensor computing by considering user-technology issues, including the compound attitude and engagement, which can bring valuable discussions on the HCI of mobile sensor computing in further study. Besides, we find that user engagement plays a mediating role between the user’s compound attitudes and eWOM. The research result can also help the mobile sensor computing industry to develop effective strategies and build strong consumer user—product (brand) relationships. PMID:26999155

  18. Effectiveness and cost-effectiveness of computer and other electronic aids for smoking cessation: a systematic review and network meta-analysis.

    Science.gov (United States)

    Chen, Y-F; Madan, J; Welton, N; Yahaya, I; Aveyard, P; Bauld, L; Wang, D; Fry-Smith, A; Munafò, M R

    2012-01-01

    Smoking is harmful to health. On average, lifelong smokers lose 10 years of life, and about half of all lifelong smokers have their lives shortened by smoking. Stopping smoking reverses or prevents many of these harms. However, cessation services in the NHS achieve variable success rates with smokers who want to quit. Approaches to behaviour change can be supplemented with electronic aids, and this may significantly increase quit rates and prevent a proportion of cases that relapse. The primary research question we sought to answer was: What is the effectiveness and cost-effectiveness of internet, pc and other electronic aids to help people stop smoking? We addressed the following three questions: (1) What is the effectiveness of internet sites, computer programs, mobile telephone text messages and other electronic aids for smoking cessation and/or reducing relapse? (2) What is the cost-effectiveness of incorporating internet sites, computer programs, mobile telephone text messages and other electronic aids into current nhs smoking cessation programmes? and (3) What are the current gaps in research into the effectiveness of internet sites, computer programs, mobile telephone text messages and other electronic aids to help people stop smoking? For the effectiveness review, relevant primary studies were sought from The Cochrane Library [Cochrane Central Register of Controlled Trials (CENTRAL)] 2009, Issue 4, and MEDLINE (Ovid), EMBASE (Ovid), PsycINFO (Ovid), Health Management Information Consortium (HMIC) (Ovid) and Cumulative Index to Nursing and Allied Health Literature (CINAHL) (EBSCOhost) from 1980 to December 2009. In addition, NHS Economic Evaluation Database (NHS EED) and Database of Abstracts of Reviews of Effects (DARE) were searched for information on cost-effectiveness and modelling for the same period. Reference lists of included studies and of relevant systematic reviews were examined to identify further potentially relevant studies. Research registries

  19. Computer-aided analysis of power-electronic systems simulation of a high-voltage power converter

    International Nuclear Information System (INIS)

    Bordry, F.; Isch, H.W.; Proudlock, P.

    1987-01-01

    In the study of semiconductor devices, simulation methods play an important role in both the design of systems and the analysis of their operation. The authors describe a new and efficient computer-aided package program for general power-electronic systems. The main difficulty when taking into account non-linear elements, such as semiconductors, lies in determining the existence and the relations of the elementary sequences defined by the conduction or nonconduction of these components. The method does not require a priori knowledge of the state sequences of the semiconductor nor of the commutation instants, but only the circuit structure, its parameters and the commands to the controlled switches. The simulation program computes automatically both transient and steady-state waveforms for any circuit configuration. The simulation of a high-voltage power converter is presented, both for its steady-state and transient overload conditions. This 100 kV power converter (4 MW) will feed two klystrons in parallel

  20. A COMPUTATIONAL STUDY ON THE HYDROGEN-BONDED ...

    African Journals Online (AJOL)

    the complexes were optimized employing the AM1 method [14] in the GAUSSIAN 03 program. [15] to accomplish the binding energies. Based on the optimized geometries, the electronic spectra of the complexes were computed using the INDO/CIS method [16-22] to obtain absorption wavelengths λ and oscillator strength f.

  1. Reconstruction and identification of electrons in the Atlas experiment. Setup of a Tier 2 of the computing grid

    International Nuclear Information System (INIS)

    Derue, F.

    2008-03-01

    The origin of the mass of elementary particles is linked to the electroweak symmetry breaking mechanism. Its study will be one of the main efforts of the Atlas experiment at the Large Hadron Collider of CERN, starting in 2008. In most cases, studies will be limited by our knowledge of the detector performances, as the precision of the energy reconstruction or the efficiency to identify particles. This manuscript presents a work dedicated to the reconstruction of electrons in the Atlas experiment with simulated data and data taken during the combined test beam of 2004. The analysis of the Atlas data implies the use of a huge amount of computing and storage resources which brought to the development of a world computing grid. (author)

  2. ANALYTICAL REVIEW OF ELECTRONIC RESOURCES FOR THE STUDY OF LATIN

    Directory of Open Access Journals (Sweden)

    Olena Yu. Balalaieva

    2014-04-01

    Full Text Available The article investigates the current state of development of e-learning content in the Latin language. It is noted that the introduction of ICT in the educational space has expanded the possibility of studying Latin, opened access to digital libraries resources, made it possible to use scientific and educational potential and teaching Latin best practices of world's leading universities. A review of foreign and Ukrainian information resources and electronic editions for the study of Latin is given. Much attention was paid to the didactic potential of local and online multimedia courses of Latin, electronic textbooks, workbooks of interactive tests and exercises, various dictionaries and software translators, databases and digital libraries. Based on analysis of the world market of educational services and products the main trends in the development of information resources and electronic books are examined. It was found that multimedia courses with interactive exercises or workbooks with interactive tests, online dictionaries and translators are the most widely represented and demanded. The noticeable lagging of Ukrainian education and computer linguistics in quantitative and qualitative measures in this industry is established. The obvious drawback of existing Ukrainian resources and electronic editions for the study of Latin is their noninteractive nature. The prospects of e-learning content in Latin in Ukraine are outlined.

  3. Computational study of electronic, optical and thermoelectric properties of X3PbO (X = Ca, Sr, Ba) anti-perovskites

    Science.gov (United States)

    Hassan, M.; Arshad, I.; Mahmood, Q.

    2017-11-01

    We report the structural, electronic, optical and thermoelectric (TE) properties of X3PbO (X = Ca, Sr, Ba) anti-perovskites as a function of X cations belonging to the group IIA. The computations are done by using the most recently introduced modified Becke-Johnson potential. It has been observed that the cubic lattice constant increases as the cations change from Ca to Ba, consequently, the bulk modulus reduces. The bottom of conduction band shows strong hybridization between Pb-6p, O-2p and X-s states, in contrast, valence band maxima are mainly manufactured by Pb-6p states. The anti-perovskites exhibit narrow direct band gap that show an inverse relation to the static real dielectric constants that verifies Penn’s model. In addition, the X cations induced tuning of the absorption edge in the visible and the ultraviolet energy suggest optical device applications. The computed TE parameters have been found sensitive to the X cations and have been demonstrated to be best suited for the TE devices operating at high temperatures.

  4. Early childhood electronic media use as a predictor of poorer well-being: a prospective cohort study.

    Science.gov (United States)

    Hinkley, Trina; Verbestel, Vera; Ahrens, Wolfgang; Lissner, Lauren; Molnár, Dénes; Moreno, Luis A; Pigeot, Iris; Pohlabeln, Hermann; Reisch, Lucia A; Russo, Paola; Veidebaum, Toomas; Tornaritis, Michael; Williams, Garrath; De Henauw, Stefaan; De Bourdeaudhuij, Ilse

    2014-05-01

    Identifying associations between preschool-aged children's electronic media use and their later well-being is essential to supporting positive long-term outcomes. To investigate possible dose-response associations of young children's electronic media use with their later well-being. The IDEFICS (Identification and Prevention of Dietary- and Lifestyle-Induced Health Effects in Children and Infants) study is a prospective cohort study with an intervention component. Data were collected at baseline from September 1, 2007, through June 30, 2008, and at follow-up from September 1, 2009, through May 31, 2010, in 8 European countries participating in the IDEFICS study. This investigation is based on 3604 children aged 2 to 6 years who participated in the longitudinal component of the IDEFICS study only and not in the intervention. Early childhood electronic media use. The following 6 indicators of well-being from 2 validated instruments were used as outcomes at follow-up: Peer problems and Emotional problems subscales from the Strengths and Difficulties Questionnaire and Emotional well-being, Self-esteem, Family functioning, and Social networks subscales from the KINDLR (Questionnaire for Measuring Health-Related Quality of Life in Children and Adolescents-Revised Version). Each scale was dichotomized to identify those children at risk for poorer outcomes. Indicators of electronic media use (weekday and weekend television and electronic game [e-game]/computer use) from baseline were used as predictors. Associations varied between boys and girls; however, associations suggested that increased levels of electronic media use predicted poorer well-being outcomes. Television viewing on weekdays or weekends was more consistently associated with poorer outcomes than e-game/computer use. Across associations, the likelihood of adverse outcomes in children ranged from a 1.2- to 2.0-fold increase for emotional problems and poorer family functioning for each additional hour of

  5. Vibrational and electronic spectra of 2-nitrobenzanthrone: An experimental and computational study

    Science.gov (United States)

    Onchoke, Kefa K.; Chaudhry, Saad N.; Ojeda, Jorge J.

    2016-01-01

    The environmental pollutant 2-nitrobenzanthrone (2-NBA) poses human health hazards, and is formed by atmospheric reactions of NOX gases with atmospheric particulates. Though its mutagenic effects have been studied in biological systems, its comprehensive spectroscopic experimental data are scarce. Thus, vibrational and optical spectroscopic analysis (UV-Vis, and fluorescence) of 2-NBA was studied using both experimental and density functional theory employing B3LYP method with 6-311 + G(d,p) basis set. The scaled theoretical vibrational frequencies show good agreement to experiment to within 5 cm- 1 and NBA, respectively. On the basis of normal coordinate analysis complete assignments of harmonic experimental infrared and Raman bands are made. The influence of the nitro group substitution upon the benzanthrone structure and symmetric CH vibrations, and electronic spectra is noted. This study is useful for the development of spectroscopy-mutagenicity relationships in nitrated polycyclic aromatic hydrocarbons.

  6. 78 FR 63492 - Certain Electronic Devices, Including Mobile Phones and Tablet Computers, and Components Thereof...

    Science.gov (United States)

    2013-10-24

    ... INTERNATIONAL TRADE COMMISSION [Investigation No. 337-TA-847] Certain Electronic Devices, Including Mobile Phones and Tablet Computers, and Components Thereof; Notice of Request for Statements on the Public Interest AGENCY: U.S. International Trade Commission. ACTION: Notice. SUMMARY: Notice is...

  7. Electron microscope studies

    International Nuclear Information System (INIS)

    Crewe, A.V.; Kapp, O.H.

    1991-01-01

    This year our laboratory has continued to make progress in the design of electron-optical systems, in the study of structure-function relationships of large multi-subunit proteins, in the development of new image processing software and in achieving a workable sub-angstrom STEM. We present an algebraic approach to the symmetrical Einzel (unipotential) lens wherein we simplify the analysis by specifying a field shape that meets some preferred set of boundary or other conditions and then calculate the fields. In a second study we generalize this approach to study of three element electrostatic lenses of which the symmetrical Einzel lens is a particular form. The purpose is to develop a method for assisting in the design of a lens for a particular purpose. In our biological work we study a stable and functional dodecameric complex of globin chains from the hemoglobin of Lumbricus terrestris. This is a complex lacking the ''linker'' subunit first imaged in this lab and required for maintenance of the native structure. In addition, we do a complete work-up on the hemoglobin of the marine polychaete Eudistylia vancouverii demonstrating the presence of a hierarchy of globin complexes. We demonstrate stable field-emission in the sub-angstrom STEM and the preliminary alignment of the beam. We continue our exploration of a algorithms for alignment of sequences of protein and DNA. Our computer facilities now include four second generation RISC workstations and we continue to take increasing advantage of the floating-point and graphical performance of these devices

  8. Assessment of coronary artery bypass graft patency by multidetector computed tomography and electron-beam tomography

    NARCIS (Netherlands)

    Piers, LH; Dorgelo, J; Tio, RA; Jessurun, GAJ; Oudkerk, M; Zijlstra, F

    This case report describes the use of retrospectively ECG-gated 16-slice multidetector computed tomography (MDCT) and electron-beam tomography (EBT) for assessing bypass graft patency in two patients with recurrent angina after coronary artery bypass graft surgery. The results of each tomographic

  9. Electronic Records Management and Archives in International Organizations: A RAMP Study with Guidelines.

    Science.gov (United States)

    Dollar, Charles M.

    This study is a review of trends in information-handling technology and significant developments which are changing or will change the general environment within which archivists and records managers in international organizations will have to work. Trends in microelectronics, electronic storage, software, data transmission, computer architecture,…

  10. Equation-of-motion O(N) electronic structure studies of very large systems (N ∼ 107)

    International Nuclear Information System (INIS)

    Michalewicz, M.T.

    1999-01-01

    Extremely fast parallel implementation of the equation-of-motion method for electronic structure computations is presented. The method can be applied to non-periodic, disordered nanocrystalline samples, transition metal oxides and other systems. The equation-of-motion method exhibits linear scaling, O(N), runs with a speed of up to 43 GFLOPS on a NEC SX-4 vector-parallel supercomputer with 32 processors and computes electronic densities of states (DOS) for multi-million atom samples in mere minutes. The largest test computation performed was for the electronic DOS for a TiO 2 sample consisting of 7,623,000 atoms. Mathematically, this is equivalent to obtaining the spectrum of an n x n Hermitian operator (Hamiltonian) where n = 38, 115, 000. We briefly discuss the practical implications of being able to perform electronic structure computations of this great speed and scale. Copyright (1999) CSIRO Australia

  11. Investigating the need for clinicians to use tablet computers with a newly envisioned electronic health record.

    Science.gov (United States)

    Saleem, Jason J; Savoy, April; Etherton, Gale; Herout, Jennifer

    2018-02-01

    The Veterans Health Administration (VHA) has deployed a large number of tablet computers in the last several years. However, little is known about how clinicians may use these devices with a newly planned Web-based electronic health record (EHR), as well as other clinical tools. The objective of this study was to understand the types of use that can be expected of tablet computers versus desktops. Semi-structured interviews were conducted with 24 clinicians at a Veterans Health Administration (VHA) Medical Center. An inductive qualitative analysis resulted in findings organized around recurrent themes of: (1) Barriers, (2) Facilitators, (3) Current Use, (4) Anticipated Use, (5) Patient Interaction, and (6) Connection. Our study generated several recommendations for the use of tablet computers with new health information technology tools being developed. Continuous connectivity for the mobile device is essential to avoid interruptions and clinician frustration. Also, making a physical keyboard available as an option for the tablet was a clear desire from the clinicians. Larger tablets (e.g., regular size iPad as compared to an iPad mini) were preferred. Being able to use secure messaging tools with the tablet computer was another consistent finding. Finally, more simplicity is needed for accessing patient data on mobile devices, while balancing the important need for adequate security. Published by Elsevier B.V.

  12. Electronic structure of elements and compounds and electronic phases of solids

    International Nuclear Information System (INIS)

    Nadykto, B.A.

    2000-01-01

    The paper reviews technique and computed energies for various electronic states of many-electron multiply charged ions, molecular ions, and electronic phases of solids. The model used allows computation of the state energy for free many-electron multiply charged ions with relative accuracy ∼10 -4 suitable for analysis of spectroscopy data

  13. Theoretical study of structure and electronic properties of cyano-substituted pyrroles

    International Nuclear Information System (INIS)

    Rimarcik, Jan; Lukes, Vladimir; Klein, Erik; Griesser, Markus; Kelterer, Anne-Marie

    2008-01-01

    DFT and ab initio MP2 calculations of optimal geometries, dipole moments, polarizabilities, excitation energies and enthalpies of hydrogen or proton transfer from N-H group for cyano derivatives of pyrrole are presented. CN groups in α and β positions have distinct effects on electron spectra absorption bands. CN in α position causes larger bathochromic shift in comparison to β position. N-H bond dissociation enthalpies (BDE) of substituted pyrroles are higher by 7 kJ mol -1 than pyrrole BDE. Number and position of CN groups do not affect BDEs. Proton affinities of pyrrolyl anions and enthalpies of electron transfer from these anions are proportional to the number of CN groups in molecule. Each CN group causes decrease in proton affinity by 72 kJ mol -1 and 73 kJ mol -1 rise in electron transfer enthalpy. For several studied pyrroles, BDEs, proton affinities and electron transfer enthalpies in water and benzene were computed

  14. Theoretical study of near-threshold electron-molecule scattering

    International Nuclear Information System (INIS)

    Morrison, M.A.

    1989-01-01

    We have been engaged in carrying out a foundation study on problems pertaining to near-threshold nuclear excitations in e-H 2 scattering. The primary goals of this study are: to investigate the severity and nature of the anticipated breakdown of the adiabatic-nuclei (AN) approximation, first for rotation only (in the rigid-rotator approximation), and then for vibration; to determine a data base of accurate ab initio cross sections for this important system; to implement and test accurate, computationally-tractable model potentials for exchange and polarization effects; and to begin the exploration of alternative scattering theories for near-threshold collisions. This study has provided a well-defined theoretical context for our future investigations. Second, it has enabled us to identify and quantify several serious problems in the theory of near-threshold electron-molecule scattering that demand attention. And finally, it has led to the development of some of the theoretical and computational apparatus that will form the foundation of future work. In this report, we shall review our progress to date, emphasizing work completed during the current contract year. 17 refs., 5 figs., 1 tab

  15. Study on time of flight property of electron optical systems by differential algebraic method

    International Nuclear Information System (INIS)

    Cheng Min; Tang Tiantong; Yao Zhenhua

    2002-01-01

    Differential algebraic method is a powerful and promising technique in computer numerical analysis. When applied to nonlinear dynamics systems, the arbitrary high-order transfer properties of the systems can be computed directly with high precision. In this paper, the principle of differential algebra is applied to study on the time of flight (TOF) property of electron optical systems and their arbitrary order TOF transfer properties can be numerically calculated out. As an example, TOF transfer properties of a uniform magnetic sector field analyzer have been studied by differential algebraic method. Relative errors of the first-order and second-order TOF transfer coefficients of the magnetic sector field analyzer are of the order 10 -11 or smaller compared with the analytic solutions. It is proved that differential algebraic TOF method is of high accuracy and very helpful for high-order TOF transfer property analysis of electron optical systems. (author)

  16. Electronic systems study topics in physics book 8

    CERN Document Server

    Bolton, William

    2013-01-01

    Electronic Systems is concerned with electronic systems such as sine-wave oscillators, amplifiers with negative feedback, operational amplifiers, analogue and digital computers, switching circuits, bistable circuits, and microprocessors. This text is comprised of five chapters; the first of which introduces the basic ideas of a system, feedback, control, and logic gates. Examples of feedback and closed-loop control are given, and the distinction between the effects of positive and negative feedback is described, along with the functions of AND, OR, NOT, NOR, and NAND logic gates. The next chap

  17. Ab-initio study on electronic properties of rocksalt SnAs

    Science.gov (United States)

    Babariya, Bindiya; Vaghela, M. V.; Gajjar, P. N.

    2018-05-01

    Within the frame work of Local Density Approximation of Exchange and Correlation, ab-initio method of density functional theory with Abinit code is used to compute electronic energy band structure, density of States and charge density of SnAs in rocksalt phase. Our result after optimization for lattice constant agrees with experimental value within 0.59% deviation. The computed electronic energy bands in high symmetry directions Γ→K→X→Γ→L→X→W→L→U shown metallic nature. The lowest band in the electronic band structure is showing band-gap approximately 1.70 eV from next higher band and no crossing between lowest two bands are seen. The density of states revels p-p orbit hybridization between Sn and As atoms. The spherical contour around Sn and As in the charge density plot represent partly ionic and partly covalent bonding. Fermi surface topology is the resultant effect of the single band crossing along L direction at Ef.

  18. Oblique electron cyclotron emission for electron distribution studies (invited)

    International Nuclear Information System (INIS)

    Preische, S.; Efthimion, P.C.; Kaye, S.M.

    1997-01-01

    Electron cyclotron emission (ECE) at an oblique angle to the magnetic field provides a means of probing the electron distribution function both in energy and physical space through changes in and constraints on the relativistic electron cyclotron resonance condition. Diagnostics based on this Doppler shifted resonance are able to study a variety of electron distributions through changes in the location of the resonance in physical or energy space accomplished by changes in the viewing angle and frequency, and the magnetic field. For the case of observation across a changing magnetic field, such as across the tokamak midplane, the constraint on the resonance condition for real solutions to the dispersion relation can constrain the physical location of optically thin emission. A new Oblique ECE diagnostic was installed and operated on the PBX-M tokamak for the study of energetic electrons during lower hybrid current drive. It has a view 33 degree with respect to perpendicular in the tokamak midplane, receives second harmonic X-mode emission, and is constrained to receive single pass emission by SiC viewing dumps on the tokamak walls. Spatial localization of optically thin emission from superthermal electrons (50 endash 100 keV) was obtained by observation of emission upshifted from a thermal cyclotron harmonic. The localized measurements of the electron energy distribution and the superthermal density profile made by this diagnostic demonstrate its potential to study the spatial transport of energetic electrons on fast magnetohydrodynamic time scales or anomalous diffusion time scales. Oblique ECE can also be used to study electron distributions that may have a slight deviation from a Maxwellian by localizing the emission in energy space. (Abstract Truncated)

  19. The Effect of In-Service Training of Computer Science Teachers on Scratch Programming Language Skills Using an Electronic Learning Platform on Programming Skills and the Attitudes towards Teaching Programming

    Science.gov (United States)

    Alkaria, Ahmed; Alhassan, Riyadh

    2017-01-01

    This study was conducted to examine the effect of in-service training of computer science teachers in Scratch language using an electronic learning platform on acquiring programming skills and attitudes towards teaching programming. The sample of this study consisted of 40 middle school computer science teachers. They were assigned into two…

  20. A study of Computing doctorates in South Africa from 1978 to 2014

    Directory of Open Access Journals (Sweden)

    Ian D Sanders

    2015-12-01

    Full Text Available This paper studies the output of South African universities in terms of computing-related doctorates in order to determine trends in numbers of doctorates awarded and to identify strong doctoral study research areas. Data collected from a variety of sources relating to Computing doctorates conferred since the late 1970s was used to compare the situation in Computing with that of all doctorates. The number of Computing doctorates awarded has increased considerably over the period of study. Nearly three times as many doctorates were awarded in the period 2010–2014 as in 2000–2004. The universities producing the most Computing doctorates were either previously “traditional” universities or comprehensive universities formed by amalgamating a traditional research university with a technikon. Universities of technology have not yet produced many doctorates as they do not have a strong research tradition. The analysis of topic keywords using ACM Computing classifications is preliminary but shows that professional issues are dominant in Information Systems, models are often built in Computer Science and several topics, including computing in education, are evident in both IS and CS. The relevant data is in the public domain but access is difficult as record keeping was generally inconsistent and incomplete. In addition, electronic databases at universities are not easily searchable and access to HEMIS data is limited. The database built for this paper is more inclusive in terms of discipline-related data than others.

  1. Computer programs for unit-cell determination in electron diffraction experiments

    International Nuclear Information System (INIS)

    Li, X.Z.

    2005-01-01

    A set of computer programs for unit-cell determination from an electron diffraction tilt series and pattern indexing has been developed on the basis of several well-established algorithms. In this approach, a reduced direct primitive cell is first determined from experimental data, in the means time, the measurement errors of the tilt angles are checked and minimized. The derived primitive cell is then checked for possible higher lattice symmetry and transformed into a proper conventional cell. Finally a least-squares refinement procedure is adopted to generate optimum lattice parameters on the basis of the lengths of basic reflections in each diffraction pattern and the indices of these reflections. Examples are given to show the usage of the programs

  2. Computer Crimes: A Case Study of What Malaysia Can Learn from Others?

    Directory of Open Access Journals (Sweden)

    Janaletchumi Appudurai

    2007-06-01

    Full Text Available Rapid development of information technology (IT has brought with it many new applications such as e-commerce and global business. The past few years have seen activities in the legislative arena covering issues such as digital signatures, the international recognition of electronic documents and privacy and data protection. Both the developed and developing countries have exhibited keenness to embrace the IT environment. Securing this electronic environment from intrusion, however, continues to be problematic. A particular favorite form of computer crime would be hacking. As more computer systems move on to on-line processing and improved telecommunications, computer hackers are now a real threat. Legislation criminalizing intrusion and destruction activities directed at computers are needed. Malaysia joined the list of countries with computer-specific legislation with the enactment of its Computer Crime Act 1997 (CCA. This paper focuses on hacking as a criminal act, and compares the Malaysian CCA with legislation from other countries. The current computer crime situation in Malaysia is looked at and exposes the difficulties and obstacles Malaysia faces in enforcing the Act. The paper concludes with recommendations for Malaysia in terms of policy, practices and penalties.

  3. Instrumentation, computer software and experimental techniques used in low-frequency internal friction studies at WNRE

    International Nuclear Information System (INIS)

    Sprugmann, K.W.; Ritchie, I.G.

    1980-04-01

    A detailed and comprehensive account of the equipment, computer programs and experimental methods developed at the Whiteshell Nuclear Research Estalbishment for the study of low-frequency internal friction is presented. Part 1 describes the mechanical apparatus, electronic instrumentation and computer software, while Part II describes in detail the laboratory techniques and various types of experiments performed together with data reduction and analysis. Experimental procedures for the study of internal friction as a function of temperature, strain amplitude or time are described. Computer control of these experiments using the free-decay technique is outlined. In addition, a pendulum constant-amplitude drive system is described. (auth)

  4. Study of single-electron excitations by electron microscopy

    International Nuclear Information System (INIS)

    Craven, A.J.; Gibson, J.M.; Howie, A.; Spalding, D.R.

    1978-01-01

    The inelastic scattering of fast electrons by the excitation of L-shell electrons at a stacking fault in silicon has been studied with a scanning transmission electron microscope. It was found that the bright-field stacking fault contrast is preserved in the filtered L-shell-loss signal at 100 eV. This result is discussed in terms of the delocalization of the excitation mechanism. It is concluded that localization effects will typically become significant only for energy transfers greater than 1 keV from a fast electron of energy 80 keV. (author)

  5. Computational quantum chemistry website

    International Nuclear Information System (INIS)

    1997-01-01

    This report contains the contents of a web page related to research on the development of quantum chemistry methods for computational thermochemistry and the application of quantum chemistry methods to problems in material chemistry and chemical sciences. Research programs highlighted include: Gaussian-2 theory; Density functional theory; Molecular sieve materials; Diamond thin-film growth from buckyball precursors; Electronic structure calculations on lithium polymer electrolytes; Long-distance electronic coupling in donor/acceptor molecules; and Computational studies of NOx reactions in radioactive waste storage

  6. Clinical application of electron beam computed tomography in intravenous three-dimensional coronary angiography

    International Nuclear Information System (INIS)

    Luo Chufan; Du Zhimin; Hu Chengheng; Li Yi; Zeng Wutao; Ma Hong; Li Xiangmin; Zhou Xuhui

    2002-01-01

    Objective: To investigate the clinical application of intravenous three-dimensional coronary angiography using electron beam computed tomography (EBCT) as compared with selective coronary angiography. Methods: Intravenous EBCT and selective coronary angiography were performed during the same period in 38 patients. The value of EBCT angiography for diagnosing coronary artery disease was evaluated. Results: The number of coronary arteries adequately evaluated by EBCT angiography was 134 out of 152 vessels (88.2%), including 100% of the left main coronary arteries, 94.7% of the left anterior descending arteries, 81.6% of the left circumflex arteries and 76.3 % of the right coronary arteries. Significantly more left main and heft anterior descending coronary arteries were adequately visualized than the left circumflex and right coronary arteries (P < 0.05). The sensitivity, specificity, accuracy, and positive and negative predictive value of EBCT angiography for diagnosing coronary artery disease were 88.0%, 84.6%, 86.8%, 91.7% and 78.6%, respectively. Of the 38 arteries with ≥ 50% stenosis, EBCT underestimated 8, for a sensitivity of 78.9%. Of the 96 arteries without significant stenosis, EBCT overestimated 7 stenosis, for a specificity of 92.7%. Conclusion: Intravenous electron beam computed tomographic coronary angiography is a promising noninvasive method for diagnosing coronary artery disease

  7. Green Computing

    Directory of Open Access Journals (Sweden)

    K. Shalini

    2013-01-01

    Full Text Available Green computing is all about using computers in a smarter and eco-friendly way. It is the environmentally responsible use of computers and related resources which includes the implementation of energy-efficient central processing units, servers and peripherals as well as reduced resource consumption and proper disposal of electronic waste .Computers certainly make up a large part of many people lives and traditionally are extremely damaging to the environment. Manufacturers of computer and its parts have been espousing the green cause to help protect environment from computers and electronic waste in any way.Research continues into key areas such as making the use of computers as energy-efficient as Possible, and designing algorithms and systems for efficiency-related computer technologies.

  8. Implementation of an electronic medical record system in previously computer-naïve primary care centres: a pilot study from Cyprus.

    Science.gov (United States)

    Samoutis, George; Soteriades, Elpidoforos S; Kounalakis, Dimitris K; Zachariadou, Theodora; Philalithis, Anastasios; Lionis, Christos

    2007-01-01

    The computer-based electronic medical record (EMR) is an essential new technology in health care, contributing to high-quality patient care and efficient patient management. The majority of southern European countries, however, have not yet implemented universal EMR systems and many efforts are still ongoing. We describe the development of an EMR system and its pilot implementation and evaluation in two previously computer-naïve public primary care centres in Cyprus. One urban and one rural primary care centre along with their personnel (physicians and nurses) were selected to participate. Both qualitative and quantitative evaluation tools were used during the implementation phase. Qualitative data analysis was based on the framework approach, whereas quantitative assessment was based on a nine-item questionnaire and EMR usage parameters. Two public primary care centres participated, and a total often health professionals served as EMR system evaluators. Physicians and nurses rated EMR relatively highly, while patients were the most enthusiastic supporters for the new information system. Major implementation impediments were the physicians' perceptions that EMR usage negatively affected their workflow, physicians' legal concerns, lack of incentives, system breakdowns, software design problems, transition difficulties and lack of familiarity with electronic equipment. The importance of combining qualitative and quantitative evaluation tools is highlighted. More efforts are needed for the universal adoption and routine use of EMR in the primary care system of Cyprus as several barriers to adoption exist; however, none is insurmountable. Computerised systems could improve efficiency and quality of care in Cyprus, benefiting the entire population.

  9. The Dark Side of Computer-Mediated Control

    DEFF Research Database (Denmark)

    Cunha, J. V.; Carugati, Andrea; Leclercq, A.

    2015-01-01

    of computer-mediated control when work and its electronic representation are loosely coupled, because it is employees who report their work in IT systems. Data from a 15-month ethnographic study of the appropriation of a customer relationship management system in the sales department of a large organization......Research on the dark side of computer-mediated control has explained the consequences of computer-mediated control when work is tightly coupled with its electronic representation because information systems record work automatically. Our study complements prior research by addressing the dark side...

  10. Pictorial review: Electron beam computed tomography and multislice spiral computed tomography for cardiac imaging

    International Nuclear Information System (INIS)

    Lembcke, Alexander; Hein, Patrick A.; Dohmen, Pascal M.; Klessen, Christian; Wiese, Till H.; Hoffmann, Udo; Hamm, Bernd; Enzweiler, Christian N.H.

    2006-01-01

    Electron beam computed tomography (EBCT) revolutionized cardiac imaging by combining a constant high temporal resolution with prospective ECG triggering. For years, EBCT was the primary technique for some non-invasive diagnostic cardiac procedures such as calcium scoring and non-invasive angiography of the coronary arteries. Multislice spiral computed tomography (MSCT) on the other hand significantly advanced cardiac imaging through high volume coverage, improved spatial resolution and retrospective ECG gating. This pictorial review will illustrate the basic differences between both modalities with special emphasis to their image quality. Several experimental and clinical examples demonstrate the strengths and limitations of both imaging modalities in an intraindividual comparison for a broad range of diagnostic applications such as coronary artery calcium scoring, coronary angiography including stent visualization as well as functional assessment of the cardiac ventricles and valves. In general, our examples indicate that EBCT suffers from a number of shortcomings such as limited spatial resolution and a low contrast-to-noise ratio. Thus, EBCT should now only be used in selected cases where a constant high temporal resolution is a crucial issue, such as dynamic (cine) imaging. Due to isotropic submillimeter spatial resolution and retrospective data selection MSCT seems to be the non-invasive method of choice for cardiac imaging in general, and for assessment of the coronary arteries in particular. However, technical developments are still needed to further improve the temporal resolution in MSCT and to reduce the substantial radiation exposure

  11. Automated processing of dynamic properties of intraventricular pressure by computer program and electronic circuit.

    Science.gov (United States)

    Adler, D; Mahler, Y

    1980-04-01

    A procedure for automatic detection and digital processing of the maximum first derivative of the intraventricular pressure (dp/dtmax), time to dp/dtmax(t - dp/dt) and beat-to-beat intervals have been developed. The procedure integrates simple electronic circuits with a short program using a simple algorithm for the detection of the points of interest. The tasks of differentiating the pressure signal and detecting the onset of contraction were done by electronics, while the tasks of finding the values of dp/dtmax, t - dp/dt, beat-to-beat intervals and all computations needed were done by software. Software/hardware 'trade off' considerations and the accuracy and reliability of the system are discussed.

  12. Some algorithms for the solution of the symmetric eigenvalue problem on a multiprocessor electronic computer

    International Nuclear Information System (INIS)

    Molchanov, I.N.; Khimich, A.N.

    1984-01-01

    This article shows how a reflection method can be used to find the eigenvalues of a matrix by transforming the matrix to tridiagonal form. The method of conjugate gradients is used to find the smallest eigenvalue and the corresponding eigenvector of symmetric positive-definite band matrices. Topics considered include the computational scheme of the reflection method, the organization of parallel calculations by the reflection method, the computational scheme of the conjugate gradient method, the organization of parallel calculations by the conjugate gradient method, and the effectiveness of parallel algorithms. It is concluded that it is possible to increase the overall effectiveness of the multiprocessor electronic computers by either letting the newly available processors of a new problem operate in the multiprocessor mode, or by improving the coefficient of uniform partition of the original information

  13. Nonlinear excitation of electron cyclotron waves by a monochromatic strong microwave: computer simulation analysis of the MINIX results

    Energy Technology Data Exchange (ETDEWEB)

    Matsumoto, H.; Kimura, T.

    1986-01-01

    Triggered by the experimental results of the MINIX, a computer simulation study was initiated on the nonlinear excitation of electrostatic electron cyclotron waves by a monochromatic electromagnetic wave such as the transmitted microwave in the MINIX. The model used assumes that both of the excited waves and exciting (pumping) electromagnetic wave as well as the idler electromagnetic wave propagate in the direction perpendicular to the external magnetic field. The simulation code used for this study was the one-and-two-half dimensional electromagnetic particle code named KEMPO. The simulation result shows the high power electromagnetic wave produces both the backscattered electromagnetic wave and electrostatic electron cyclotron waves as a result of nonlinear parametric instability. Detailed nonlinear microphysics related to the wave excitation is discussed in terms of the nonlinear wave-wave couplings and associated ponderomotive force produced by the high power electromagnetic waves. 2 references, 4 figures.

  14. Nonlinear excitation of electron cyclotron waves by a monochromatic strong microwave: computer simulation analysis of the MINIX results

    International Nuclear Information System (INIS)

    Matsumoto, H.; Kimura, T.

    1986-01-01

    Triggered by the experimental results of the MINIX, a computer simulation study was initiated on the nonlinear excitation of electrostatic electron cyclotron waves by a monochromatic electromagnetic wave such as the transmitted microwave in the MINIX. The model used assumes that both of the excited waves and exciting (pumping) electromagnetic wave as well as the idler electromagnetic wave propagate in the direction perpendicular to the external magnetic field. The simulation code used for this study was the one-and-two-half dimensional electromagnetic particle code named KEMPO. The simulation result shows the high power electromagnetic wave produces both the backscattered electromagnetic wave and electrostatic electron cyclotron waves as a result of nonlinear parametric instability. Detailed nonlinear microphysics related to the wave excitation is discussed in terms of the nonlinear wave-wave couplings and associated ponderomotive force produced by the high power electromagnetic waves. 2 references, 4 figures

  15. Full surface examination of small spheres with a computer controlled scanning electron microscope

    International Nuclear Information System (INIS)

    Ward, C.M.; Willenborg, D.L.; Montgomery, K.L.

    1979-01-01

    This report discusses a computer automated stage and Scanning Electron Microscopy (SEM) system for detecting defects in glass spheres for inertial confinement laser fusion experiments. This system detects submicron defects and permits inclusion of acceptable spheres in targets after examination. The stage used to examine and manipulate the spheres through 4π steradians is described. Primary image recording is made on a roster scanning video disc. The need for SEM stability and methods of achieving it are discussed

  16. Training Corrective Maintenance Performance on Electronic Equipment with CAI Terminals: I. A Feasibility Study.

    Science.gov (United States)

    Rigney, Joseph W.

    A report is given of a feasibility study in which several possible relationships between student, computer terminal, and electronic equipment were considered. The simplest of these configurations was set up and examined in terms of its feasibility for teaching the performance of fault localization on a Navy transceiver. An instructional program…

  17. Theoretical study of ferroelectric nanoparticles using phase reconstructed electron microscopy

    Science.gov (United States)

    Phatak, C.; Petford-Long, A. K.; Beleggia, M.; De Graef, M.

    2014-06-01

    Ferroelectric nanostructures are important for a variety of applications in electronic and electro-optical devices, including nonvolatile memories and thin-film capacitors. These applications involve stability and switching of polarization using external stimuli, such as electric fields. We present a theoretical model describing how the shape of a nanoparticle affects its polarization in the absence of screening charges, and quantify the electron-optical phase shift for detecting ferroelectric signals with phase-sensitive techniques in a transmission electron microscope. We provide an example phase shift computation for a uniformly polarized prolate ellipsoid with varying aspect ratio in the absence of screening charges.

  18. Large scale electronic structure calculations in the study of the condensed phase

    NARCIS (Netherlands)

    van Dam, H.J.J.; Guest, M.F.; Sherwood, P.; Thomas, J.M.H.; van Lenthe, J.H.; van Lingen, J.N.J.; Bailey, C.L.; Bush, I.J.

    2006-01-01

    We consider the role that large-scale electronic structure computations can now play in the modelling of the condensed phase. To structure our analysis, we consider four distict ways in which today's scientific targets can be re-scoped to take advantage of advances in computing resources: 1. time to

  19. Teaching Electronic Health Record Communication Skills.

    Science.gov (United States)

    Palumbo, Mary Val; Sandoval, Marie; Hart, Vicki; Drill, Clarissa

    2016-06-01

    This pilot study investigated nurse practitioner students' communication skills when utilizing the electronic health record during history taking. The nurse practitioner students (n = 16) were videotaped utilizing the electronic health record while taking health histories with standardized patients. The students were videotaped during two separate sessions during one semester. Two observers recorded the time spent (1) typing and talking, (2) typing only, and (3) looking at the computer without talking. Total history taking time, computer placement, and communication skills were also recorded. During the formative session, mean history taking time was 11.4 minutes, with 3.5 minutes engaged with the computer (30.6% of visit). During the evaluative session, mean history taking time was 12.4 minutes, with 2.95 minutes engaged with the computer (24% of visit). The percentage of time individuals spent changed over the two visits: typing and talking, -3.1% (P = .3); typing only, +12.8% (P = .038); and looking at the computer, -9.6% (P = .039). This study demonstrated that time spent engaged with the computer during a patient encounter does decrease with student practice and education. Therefore, students benefit from instruction on electronic health record-specific communication skills, and use of a simple mnemonic to reinforce this is suggested.

  20. Comparative study of a low-Z cone-beam computed tomography system

    International Nuclear Information System (INIS)

    Roberts, D A; Hansen, V N; Poludniowski, G; Evans, P M; Thompson, M G; Niven, A; Seco, J

    2011-01-01

    Computed tomography images have been acquired using an experimental (low atomic number (Z) insert) megavoltage cone-beam imaging system. These images have been compared with standard megavoltage and kilovoltage imaging systems. The experimental system requires a simple modification to the 4 MeV electron beam from an Elekta Precise linac. Low-energy photons are produced in the standard medium-Z electron window and a low-Z carbon electron absorber located after the window. The carbon electron absorber produces photons as well as ensuring that all remaining electrons from the source are removed. A detector sensitive to diagnostic x-ray energies is also employed. Quantitative assessment of cone-beam computed tomography (CBCT) contrast shows that the low-Z imaging system is an order of magnitude or more superior to a standard 6 MV imaging system. CBCT data with the same contrast-to-noise ratio as a kilovoltage imaging system (0.15 cGy) can be obtained in doses of 11 and 244 cGy for the experimental and standard 6 MV systems, respectively. Whilst these doses are high for everyday imaging, qualitative images indicate that kilovoltage like images suitable for patient positioning can be acquired in radiation doses of 1-8 cGy with the experimental low-Z system.

  1. Computer programming and computer systems

    CERN Document Server

    Hassitt, Anthony

    1966-01-01

    Computer Programming and Computer Systems imparts a "reading knowledge? of computer systems.This book describes the aspects of machine-language programming, monitor systems, computer hardware, and advanced programming that every thorough programmer should be acquainted with. This text discusses the automatic electronic digital computers, symbolic language, Reverse Polish Notation, and Fortran into assembly language. The routine for reading blocked tapes, dimension statements in subroutines, general-purpose input routine, and efficient use of memory are also elaborated.This publication is inten

  2. Studying electron-PAG interactions using electron-induced fluorescence

    Science.gov (United States)

    Narasimhan, Amrit; Grzeskowiak, Steven; Ostrander, Jonathan; Schad, Jonathon; Rebeyev, Eliran; Neisser, Mark; Ocola, Leonidas E.; Denbeaux, Gregory; Brainard, Robert L.

    2016-03-01

    In extreme ultraviolet (EUV) lithography, 92 eV photons are used to expose photoresists. Typical EUV resists are organic-based and chemically amplified using photoacid generators (PAGs). Upon exposure, PAGs produce acids which catalyze reactions that result in changes in solubility. In EUV lithography, photo- and secondary electrons (energies of 10- 80 eV) play a large role in PAG acid-production. Several mechanisms for electron-PAG interactions (e.g. electron trapping, and hole-initiated chemistry) have been proposed. The aim of this study is to explore another mechanism - internal excitation - in which a bound PAG electron can be excited by receiving energy from another energetic electron, causing a reaction that produces acid. This paper explores the mechanism of internal excitation through the analogous process of electron-induced fluorescence, in which an electron loses energy by transferring that energy to a molecule and that molecule emits a photon rather than decomposing. We will show and quantify electron-induced fluorescence of several fluorophores in polymer films to mimic resist materials, and use this information to refine our proposed mechanism. Relationships between the molecular structure of fluorophores and fluorescent quantum yield may aid in the development of novel PAGs for EUV lithography.

  3. Desiderata for computable representations of electronic health records-driven phenotype algorithms.

    Science.gov (United States)

    Mo, Huan; Thompson, William K; Rasmussen, Luke V; Pacheco, Jennifer A; Jiang, Guoqian; Kiefer, Richard; Zhu, Qian; Xu, Jie; Montague, Enid; Carrell, David S; Lingren, Todd; Mentch, Frank D; Ni, Yizhao; Wehbe, Firas H; Peissig, Peggy L; Tromp, Gerard; Larson, Eric B; Chute, Christopher G; Pathak, Jyotishman; Denny, Joshua C; Speltz, Peter; Kho, Abel N; Jarvik, Gail P; Bejan, Cosmin A; Williams, Marc S; Borthwick, Kenneth; Kitchner, Terrie E; Roden, Dan M; Harris, Paul A

    2015-11-01

    Electronic health records (EHRs) are increasingly used for clinical and translational research through the creation of phenotype algorithms. Currently, phenotype algorithms are most commonly represented as noncomputable descriptive documents and knowledge artifacts that detail the protocols for querying diagnoses, symptoms, procedures, medications, and/or text-driven medical concepts, and are primarily meant for human comprehension. We present desiderata for developing a computable phenotype representation model (PheRM). A team of clinicians and informaticians reviewed common features for multisite phenotype algorithms published in PheKB.org and existing phenotype representation platforms. We also evaluated well-known diagnostic criteria and clinical decision-making guidelines to encompass a broader category of algorithms. We propose 10 desired characteristics for a flexible, computable PheRM: (1) structure clinical data into queryable forms; (2) recommend use of a common data model, but also support customization for the variability and availability of EHR data among sites; (3) support both human-readable and computable representations of phenotype algorithms; (4) implement set operations and relational algebra for modeling phenotype algorithms; (5) represent phenotype criteria with structured rules; (6) support defining temporal relations between events; (7) use standardized terminologies and ontologies, and facilitate reuse of value sets; (8) define representations for text searching and natural language processing; (9) provide interfaces for external software algorithms; and (10) maintain backward compatibility. A computable PheRM is needed for true phenotype portability and reliability across different EHR products and healthcare systems. These desiderata are a guide to inform the establishment and evolution of EHR phenotype algorithm authoring platforms and languages. © The Author 2015. Published by Oxford University Press on behalf of the American Medical

  4. The Bravyi-Kitaev transformation for quantum computation of electronic structure

    Science.gov (United States)

    Seeley, Jacob T.; Richard, Martin J.; Love, Peter J.

    2012-12-01

    Quantum simulation is an important application of future quantum computers with applications in quantum chemistry, condensed matter, and beyond. Quantum simulation of fermionic systems presents a specific challenge. The Jordan-Wigner transformation allows for representation of a fermionic operator by O(n) qubit operations. Here, we develop an alternative method of simulating fermions with qubits, first proposed by Bravyi and Kitaev [Ann. Phys. 298, 210 (2002), 10.1006/aphy.2002.6254; e-print arXiv:quant-ph/0003137v2], that reduces the simulation cost to O(log n) qubit operations for one fermionic operation. We apply this new Bravyi-Kitaev transformation to the task of simulating quantum chemical Hamiltonians, and give a detailed example for the simplest possible case of molecular hydrogen in a minimal basis. We show that the quantum circuit for simulating a single Trotter time step of the Bravyi-Kitaev derived Hamiltonian for H2 requires fewer gate applications than the equivalent circuit derived from the Jordan-Wigner transformation. Since the scaling of the Bravyi-Kitaev method is asymptotically better than the Jordan-Wigner method, this result for molecular hydrogen in a minimal basis demonstrates the superior efficiency of the Bravyi-Kitaev method for all quantum computations of electronic structure.

  5. Molecular studies by electron spectroscopy

    International Nuclear Information System (INIS)

    Hansteen, J.M.

    1977-01-01

    Experience gained in experimental nuclear physics has played a large role in the development of electron spectroscopy as a powerful tool for studying chemical systems. The use of ESCA (Electron Spectroscopy for Chemical Analysis) for the mapping of molecular properties connected with inner as well as outer electron shells is reviewed, mainly from a phenomological point of view. Molecular Auger electron spectroscopy is described as a means of gaining information on details in molecular structure, simultaneously being extensively applied for surface studies. Future highly promising research areas for molecular electron spectroscopy are suggested to be (e,2e) processes as well as continued exploitation of synchrotron radiation from high energy nuclear devices. (Auth.)

  6. The electronic stethoscope.

    Science.gov (United States)

    Leng, Shuang; Tan, Ru San; Chai, Kevin Tshun Chuan; Wang, Chao; Ghista, Dhanjoo; Zhong, Liang

    2015-07-10

    Most heart diseases are associated with and reflected by the sounds that the heart produces. Heart auscultation, defined as listening to the heart sound, has been a very important method for the early diagnosis of cardiac dysfunction. Traditional auscultation requires substantial clinical experience and good listening skills. The emergence of the electronic stethoscope has paved the way for a new field of computer-aided auscultation. This article provides an in-depth study of (1) the electronic stethoscope technology, and (2) the methodology for diagnosis of cardiac disorders based on computer-aided auscultation. The paper is based on a comprehensive review of (1) literature articles, (2) market (state-of-the-art) products, and (3) smartphone stethoscope apps. It covers in depth every key component of the computer-aided system with electronic stethoscope, from sensor design, front-end circuitry, denoising algorithm, heart sound segmentation, to the final machine learning techniques. Our intent is to provide an informative and illustrative presentation of the electronic stethoscope, which is valuable and beneficial to academics, researchers and engineers in the technical field, as well as to medical professionals to facilitate its use clinically. The paper provides the technological and medical basis for the development and commercialization of a real-time integrated heart sound detection, acquisition and quantification system.

  7. Theoretical Studies of Electron Interaction with Molecular Ions and Mutual Neutralization - HeH and BeH

    International Nuclear Information System (INIS)

    Larson, Asa

    2012-01-01

    Reactions driven through electronic resonant states of HeH and BeH are discussed. These reactions are dissociative recombination (DR), resonant vibrational excitations (VE) and resonant dissociative excitations (DE). Another process is mutual neutralization (MN). HeH: The electronic resonant states of HeH are calculated using the full Configuration Interaction (CI) method with a large basis set. To obtain the autoionization widths electron scattering calculations are carried out using the Complex-Kohn variational method. The target ion is then described with a multi- reference CI wave function. Non-adiabatic couplings between the resonant states are computed using a method developed by V. Sidis. Cross sections for VE and DE of HeH in different vibrational states are computed by solving a driven Schroedinger equation and including autoionization using a local model. The non-adiabatic couplings between the resonant states are neglected. The cross sections become large when the energy is high enough to capture into the resonant states. The computed cross section for DE with the ion in the ground vibrational state is in very good agreement with measurement. The MN reaction, He + + H - →He*+ H, will be studied using strictly diabatic states. Autoionization will be included using the local model and the cross section will be computed by numerically solving a Matrix-Riccati equation for the radial wave function. BeH: We have previously studied DR of BeH + including the capture into electronic resonant states. Electronic couplings between the neutral states were included using a quasidiabatization procedure. Using the multi-channel quantum defect theory, the non-adiabatic couplings to the Rydberg states are now also incorporated. The indirect process results in sharp oscillations in the cross section and it influences the low temperature thermal rate coefficient for the reaction. Resonant VE and DE of BeH + in different vibrational states are investigated. The cross

  8. Ultra-fast computation of electronic spectra for large systems by tight-binding based simplified Tamm-Dancoff approximation (sTDA-xTB)

    International Nuclear Information System (INIS)

    Grimme, Stefan; Bannwarth, Christoph

    2016-01-01

    The computational bottleneck of the extremely fast simplified Tamm-Dancoff approximated (sTDA) time-dependent density functional theory procedure [S. Grimme, J. Chem. Phys. 138, 244104 (2013)] for the computation of electronic spectra for large systems is the determination of the ground state Kohn-Sham orbitals and eigenvalues. This limits such treatments to single structures with a few hundred atoms and hence, e.g., sampling along molecular dynamics trajectories for flexible systems or the calculation of chromophore aggregates is often not possible. The aim of this work is to solve this problem by a specifically designed semi-empirical tight binding (TB) procedure similar to the well established self-consistent-charge density functional TB scheme. The new special purpose method provides orbitals and orbital energies of hybrid density functional character for a subsequent and basically unmodified sTDA procedure. Compared to many previous semi-empirical excited state methods, an advantage of the ansatz is that a general eigenvalue problem in a non-orthogonal, extended atomic orbital basis is solved and therefore correct occupied/virtual orbital energy splittings as well as Rydberg levels are obtained. A key idea for the success of the new model is that the determination of atomic charges (describing an effective electron-electron interaction) and the one-particle spectrum is decoupled and treated by two differently parametrized Hamiltonians/basis sets. The three-diagonalization-step composite procedure can routinely compute broad range electronic spectra (0-8 eV) within minutes of computation time for systems composed of 500-1000 atoms with an accuracy typical of standard time-dependent density functional theory (0.3-0.5 eV average error). An easily extendable parametrization based on coupled-cluster and density functional computed reference data for the elements H–Zn including transition metals is described. The accuracy of the method termed sTDA-xTB is first

  9. Ultra-fast computation of electronic spectra for large systems by tight-binding based simplified Tamm-Dancoff approximation (sTDA-xTB)

    Energy Technology Data Exchange (ETDEWEB)

    Grimme, Stefan, E-mail: grimme@thch.uni-bonn.de; Bannwarth, Christoph [Mulliken Center for Theoretical Chemistry, Institut für Physikalische und Theoretische Chemie, Rheinische Friedrich-Wilhelms Universität Bonn, Beringstraße 4, 53115 Bonn (Germany)

    2016-08-07

    The computational bottleneck of the extremely fast simplified Tamm-Dancoff approximated (sTDA) time-dependent density functional theory procedure [S. Grimme, J. Chem. Phys. 138, 244104 (2013)] for the computation of electronic spectra for large systems is the determination of the ground state Kohn-Sham orbitals and eigenvalues. This limits such treatments to single structures with a few hundred atoms and hence, e.g., sampling along molecular dynamics trajectories for flexible systems or the calculation of chromophore aggregates is often not possible. The aim of this work is to solve this problem by a specifically designed semi-empirical tight binding (TB) procedure similar to the well established self-consistent-charge density functional TB scheme. The new special purpose method provides orbitals and orbital energies of hybrid density functional character for a subsequent and basically unmodified sTDA procedure. Compared to many previous semi-empirical excited state methods, an advantage of the ansatz is that a general eigenvalue problem in a non-orthogonal, extended atomic orbital basis is solved and therefore correct occupied/virtual orbital energy splittings as well as Rydberg levels are obtained. A key idea for the success of the new model is that the determination of atomic charges (describing an effective electron-electron interaction) and the one-particle spectrum is decoupled and treated by two differently parametrized Hamiltonians/basis sets. The three-diagonalization-step composite procedure can routinely compute broad range electronic spectra (0-8 eV) within minutes of computation time for systems composed of 500-1000 atoms with an accuracy typical of standard time-dependent density functional theory (0.3-0.5 eV average error). An easily extendable parametrization based on coupled-cluster and density functional computed reference data for the elements H–Zn including transition metals is described. The accuracy of the method termed sTDA-xTB is first

  10. Electronic Mail for Personal Computers: Development Issues.

    Science.gov (United States)

    Tomer, Christinger

    1994-01-01

    Examines competing, commercially developed electronic mail programs and how these technologies will affect the functionality and quality of electronic mail. How new standards for client-server mail systems are likely to enhance messaging capabilities and the use of electronic mail for information retrieval are considered. (Contains eight…

  11. Electronics department

    International Nuclear Information System (INIS)

    1979-01-01

    This report summarizes the activities in 1978 of some of the groups within the Electronics Department. The work covered includes plant protection and operator studies, reliability techniques, application of nuclear techniques to mineral exploration, applied laser physics, computing and, lastly, research instrumentation. (author)

  12. The accuracy of molecular bond lengths computed by multireference electronic structure methods

    International Nuclear Information System (INIS)

    Shepard, Ron; Kedziora, Gary S.; Lischka, Hans; Shavitt, Isaiah; Mueller, Thomas; Szalay, Peter G.; Kallay, Mihaly; Seth, Michael

    2008-01-01

    We compare experimental R e values with computed R e values for 20 molecules using three multireference electronic structure methods, MCSCF, MR-SDCI, and MR-AQCC. Three correlation-consistent orbital basis sets are used, along with complete basis set extrapolations, for all of the molecules. These data complement those computed previously with single-reference methods. Several trends are observed. The SCF R e values tend to be shorter than the experimental values, and the MCSCF values tend to be longer than the experimental values. We attribute these trends to the ionic contamination of the SCF wave function and to the corresponding systematic distortion of the potential energy curve. For the individual bonds, the MR-SDCI R e values tend to be shorter than the MR-AQCC values, which in turn tend to be shorter than the MCSCF values. Compared to the previous single-reference results, the MCSCF values are roughly comparable to the MP4 and CCSD methods, which are more accurate than might be expected due to the fact that these MCSCF wave functions include no extra-valence electron correlation effects. This suggests that static valence correlation effects, such as near-degeneracies and the ability to dissociate correctly to neutral fragments, play an important role in determining the shape of the potential energy surface, even near equilibrium structures. The MR-SDCI and MR-AQCC methods predict R e values with an accuracy comparable to, or better than, the best single-reference methods (MP4, CCSD, and CCSD(T)), despite the fact that triple and higher excitations into the extra-valence orbital space are included in the single-reference methods but are absent in the multireference wave functions. The computed R e values using the multireference methods tend to be smooth and monotonic with basis set improvement. The molecular structures are optimized using analytic energy gradients, and the timings for these calculations show the practical advantage of using variational wave

  13. The accuracy of molecular bond lengths computed by multireference electronic structure methods

    Energy Technology Data Exchange (ETDEWEB)

    Shepard, Ron [Chemical Sciences and Engineering Division, Argonne National Laboratory, Argonne, IL 60439 (United States)], E-mail: shepard@tcg.anl.gov; Kedziora, Gary S. [High Performance Technologies Inc., 2435 5th Street, WPAFB, OH 45433 (United States); Lischka, Hans [Institute for Theoretical Chemistry, University of Vienna, Waehringerstrasse 17, A-1090 Vienna (Austria); Shavitt, Isaiah [Department of Chemistry, University of Illinois, 600 S. Mathews Avenue, Urbana, IL 61801 (United States); Mueller, Thomas [Juelich Supercomputer Centre, Research Centre Juelich, D-52425 Juelich (Germany); Szalay, Peter G. [Laboratory for Theoretical Chemistry, Institute of Chemistry, Eoetvoes Lorand University, P.O. Box 32, H-1518 Budapest (Hungary); Kallay, Mihaly [Department of Physical Chemistry and Materials Science, Budapest University of Technology and Economics, P.O. Box 91, H-1521 Budapest (Hungary); Seth, Michael [Department of Chemistry, University of Calgary, 2500 University Drive, N.W., Calgary, Alberta, T2N 1N4 (Canada)

    2008-06-16

    We compare experimental R{sub e} values with computed R{sub e} values for 20 molecules using three multireference electronic structure methods, MCSCF, MR-SDCI, and MR-AQCC. Three correlation-consistent orbital basis sets are used, along with complete basis set extrapolations, for all of the molecules. These data complement those computed previously with single-reference methods. Several trends are observed. The SCF R{sub e} values tend to be shorter than the experimental values, and the MCSCF values tend to be longer than the experimental values. We attribute these trends to the ionic contamination of the SCF wave function and to the corresponding systematic distortion of the potential energy curve. For the individual bonds, the MR-SDCI R{sub e} values tend to be shorter than the MR-AQCC values, which in turn tend to be shorter than the MCSCF values. Compared to the previous single-reference results, the MCSCF values are roughly comparable to the MP4 and CCSD methods, which are more accurate than might be expected due to the fact that these MCSCF wave functions include no extra-valence electron correlation effects. This suggests that static valence correlation effects, such as near-degeneracies and the ability to dissociate correctly to neutral fragments, play an important role in determining the shape of the potential energy surface, even near equilibrium structures. The MR-SDCI and MR-AQCC methods predict R{sub e} values with an accuracy comparable to, or better than, the best single-reference methods (MP4, CCSD, and CCSD(T)), despite the fact that triple and higher excitations into the extra-valence orbital space are included in the single-reference methods but are absent in the multireference wave functions. The computed R{sub e} values using the multireference methods tend to be smooth and monotonic with basis set improvement. The molecular structures are optimized using analytic energy gradients, and the timings for these calculations show the practical

  14. x-y-recording in transmission electron microscopy. A versatile and inexpensive interface to personal computers with application to stereology.

    Science.gov (United States)

    Rickmann, M; Siklós, L; Joó, F; Wolff, J R

    1990-09-01

    An interface for IBM XT/AT-compatible computers is described which has been designed to read the actual specimen stage position of electron microscopes. The complete system consists of (i) optical incremental encoders attached to the x- and y-stage drivers of the microscope, (ii) two keypads for operator input, (iii) an interface card fitted to the bus of the personal computer, (iv) a standard configuration IBM XT (or compatible) personal computer optionally equipped with a (v) HP Graphic Language controllable colour plotter. The small size of the encoders and their connection to the stage drivers by simple ribbed belts allows an easy adaptation of the system to most electron microscopes. Operation of the interface card itself is supported by any high-level language available for personal computers. By the modular concept of these languages, the system can be customized to various applications, and no computer expertise is needed for actual operation. The present configuration offers an inexpensive attachment, which covers a wide range of applications from a simple notebook to high-resolution (200-nm) mapping of tissue. Since section coordinates can be processed in real-time, stereological estimations can be derived directly "on microscope". This is exemplified by an application in which particle numbers were determined by the disector method.

  15. A nonlinear bounce kinetic equation for trapped electrons

    International Nuclear Information System (INIS)

    Gang, F.Y.

    1990-03-01

    A nonlinear bounce averaged drift kinetic equation for trapped electrons is derived. This equation enables one to compute the nonlinear response of the trapped electron distribution function in terms of the field-line projection of a potential fluctuation left-angle e -inqθ φ n right-angle b . It is useful for both analytical and computational studies of the nonlinear evolution of short wavelength (n much-gt 1) trapped electron mode-driven turbulence. 7 refs

  16. Charge transfer complex between 2,3-diaminopyridine with chloranilic acid. Synthesis, characterization and DFT, TD-DFT computational studies

    Science.gov (United States)

    Al-Ahmary, Khairia M.; Habeeb, Moustafa M.; Al-Obidan, Areej H.

    2018-05-01

    New charge transfer complex (CTC) between the electron donor 2,3-diaminopyridine (DAP) with the electron acceptor chloranilic (CLA) acid has been synthesized and characterized experimentally and theoretically using a variety of physicochemical techniques. The experimental work included the use of elemental analysis, UV-vis, IR and 1H NMR studies to characterize the complex. Electronic spectra have been carried out in different hydrogen bonded solvents, methanol (MeOH), acetonitrile (AN) and 1:1 mixture from AN-MeOH. The molecular composition of the complex was identified to be 1:1 from Jobs and molar ratio methods. The stability constant was determined using minimum-maximum absorbances method where it recorded high values confirming the high stability of the formed complex. The solid complex was prepared and characterized by elemental analysis that confirmed its formation in 1:1 stoichiometric ratio. Both IR and NMR studies asserted the existence of proton and charge transfers in the formed complex. For supporting the experimental results, DFT computations were carried out using B3LYP/6-31G(d,p) method to compute the optimized structures of the reactants and complex, their geometrical parameters, reactivity parameters, molecular electrostatic potential map and frontier molecular orbitals. The analysis of DFT results strongly confirmed the high stability of the formed complex based on existing charge transfer beside proton transfer hydrogen bonding concordant with experimental results. The origin of electronic spectra was analyzed using TD-DFT method where the observed λmax are strongly consisted with the computed ones. TD-DFT showed the contributed states for various electronic transitions.

  17. Reproducing a Prospective Clinical Study as a Computational Retrospective Study in MIMIC-II.

    Science.gov (United States)

    Kury, Fabrício S P; Huser, Vojtech; Cimino, James J

    2015-01-01

    In this paper we sought to reproduce, as a computational retrospective study in an EHR database (MIMIC-II), a recent large prospective clinical study: the 2013 publication, by the Japanese Association for Acute Medicine (JAAM), about disseminated intravascular coagulation, in the journal Critical Care (PMID: 23787004). We designed in SQL and Java a set of electronic phenotypes that reproduced the study's data sampling, and used R to perform the same statistical inference procedures. All produced source code is available online at https://github.com/fabkury/paamia2015. Our program identified 2,257 eligible patients in MIMIC-II, and the results remarkably agreed with the prospective study. A minority of the needed data elements was not found in MIMIC-II, and statistically significant inferences were possible in the majority of the cases.

  18. Modelling of pathologies of the nervous system by the example of computational and electronic models of elementary nervous systems

    Energy Technology Data Exchange (ETDEWEB)

    Shumilov, V. N., E-mail: vnshumilov@rambler.ru; Syryamkin, V. I., E-mail: maximus70sir@gmail.com; Syryamkin, M. V., E-mail: maximus70sir@gmail.com [National Research Tomsk State University, 634050, Tomsk, Lenin Avenue, 36 (Russian Federation)

    2015-11-17

    The paper puts forward principles of action of devices operating similarly to the nervous system and the brain of biological systems. We propose an alternative method of studying diseases of the nervous system, which may significantly influence prevention, medical treatment, or at least retardation of development of these diseases. This alternative is to use computational and electronic models of the nervous system. Within this approach, we represent the brain in the form of a huge electrical circuit composed of active units, namely, neuron-like units and connections between them. As a result, we created computational and electronic models of elementary nervous systems, which are based on the principles of functioning of biological nervous systems that we have put forward. Our models demonstrate reactions to external stimuli and their change similarly to the behavior of simplest biological organisms. The models possess the ability of self-training and retraining in real time without human intervention and switching operation/training modes. In our models, training and memorization take place constantly under the influence of stimuli on the organism. Training is without any interruption and switching operation modes. Training and formation of new reflexes occur by means of formation of new connections between excited neurons, between which formation of connections is physically possible. Connections are formed without external influence. They are formed under the influence of local causes. Connections are formed between outputs and inputs of two neurons, when the difference between output and input potentials of excited neurons exceeds a value sufficient to form a new connection. On these grounds, we suggest that the proposed principles truly reflect mechanisms of functioning of biological nervous systems and the brain. In order to confirm the correspondence of the proposed principles to biological nature, we carry out experiments for the study of processes of

  19. Modelling of pathologies of the nervous system by the example of computational and electronic models of elementary nervous systems

    International Nuclear Information System (INIS)

    Shumilov, V. N.; Syryamkin, V. I.; Syryamkin, M. V.

    2015-01-01

    The paper puts forward principles of action of devices operating similarly to the nervous system and the brain of biological systems. We propose an alternative method of studying diseases of the nervous system, which may significantly influence prevention, medical treatment, or at least retardation of development of these diseases. This alternative is to use computational and electronic models of the nervous system. Within this approach, we represent the brain in the form of a huge electrical circuit composed of active units, namely, neuron-like units and connections between them. As a result, we created computational and electronic models of elementary nervous systems, which are based on the principles of functioning of biological nervous systems that we have put forward. Our models demonstrate reactions to external stimuli and their change similarly to the behavior of simplest biological organisms. The models possess the ability of self-training and retraining in real time without human intervention and switching operation/training modes. In our models, training and memorization take place constantly under the influence of stimuli on the organism. Training is without any interruption and switching operation modes. Training and formation of new reflexes occur by means of formation of new connections between excited neurons, between which formation of connections is physically possible. Connections are formed without external influence. They are formed under the influence of local causes. Connections are formed between outputs and inputs of two neurons, when the difference between output and input potentials of excited neurons exceeds a value sufficient to form a new connection. On these grounds, we suggest that the proposed principles truly reflect mechanisms of functioning of biological nervous systems and the brain. In order to confirm the correspondence of the proposed principles to biological nature, we carry out experiments for the study of processes of

  20. Computer simulation studies in condensed-matter physics 5. Proceedings

    International Nuclear Information System (INIS)

    Landau, D.P.; Mon, K.K.; Schuettler, H.B.

    1993-01-01

    As the role of computer simulations began to increase in importance, we sensed a need for a ''meeting place'' for both experienced simulators and neophytes to discuss new techniques and results in an environment which promotes extended discussion. As a consequence of these concerns, The Center for Simulational Physics established an annual workshop on Recent Developments in Computer Simulation Studies in Condensed-Matter Physics. This year's workshop was the fifth in this series and the interest which the scientific community has shown demonstrates quite clearly the useful purpose which the series has served. The workshop was held at the University of Georgia, February 17-21, 1992, and these proceedings from a record of the workshop which is published with the goal of timely dissemination of the papers to a wider audience. The proceedings are divided into four parts. The first part contains invited papers which deal with simulational studies of classical systems and includes an introduction to some new simulation techniques and special purpose computers as well. A separate section of the proceedings is devoted to invited papers on quantum systems including new results for strongly correlated electron and quantum spin models. The third section is comprised of a single, invited description of a newly developed software shell designed for running parallel programs. The contributed presentations comprise the final chapter. (orig.). 79 figs

  1. Testability issues in Superconductor Electronics

    NARCIS (Netherlands)

    Kerkhoff, Hans G.; Arun, Arun J.

    2004-01-01

    An emerging technology for solutions in high-end applications in computing and telecommunication is superconductor electronics. A system-level study has been carried out to verify the feasibility of DfT in superconductor electronics. In this paper, we present how this can be realized to monitor

  2. Analysis of electronic circuits using digital computers; L'analyse des circuits electroniques par les calculateurs numeriques

    Energy Technology Data Exchange (ETDEWEB)

    Tapu, C [Commissariat a l' Energie Atomique, Saclay (France). Centre d' Etudes Nucleaires

    1968-07-01

    Various programmes have been proposed for studying electronic circuits with the help of computers. It is shown here how it possible to use the programme ECAP, developed by I.B.M., for studying the behaviour of an operational amplifier from different point of view: direct current, alternating current and transient state analysis, optimisation of the gain in open loop, study of the reliability. (author) [French] Differents programmes ont ete proposes pour l'etude des circuits electroniques a l'aide des calculateurs. On montre comment on peut utiliser le programme ECAP, mis au point par I. B. M., pour etudier le comportement d'un amplificateur operationnel, a differents points de vue: analyse en courant continu, courant alternatif et regime transitoire, optimalisation du gain en boucle ouverte, etude de la fiabilite. (auteur)

  3. Electromagnetic computer simulations of collective ion acceleration by a relativistic electron beam

    International Nuclear Information System (INIS)

    Galvez, M.; Gisler, G.R.

    1988-01-01

    A 2.5 electromagnetic particle-in-cell computer code is used to study the collective ion acceleration when a relativistic electron beam is injected into a drift tube partially filled with cold neutral plasma. The simulations of this system reveals that the ions are subject to electrostatic acceleration by an electrostatic potential that forms behind the head of the beam. This electrostatic potential develops soon after the beam is injected into the drift tube, drifts with the beam, and eventually settles to a fixed position. At later times, this electrostatic potential becomes a virtual cathode. When the permanent position of the electrostatic potential is at the edge of the plasma or further up, then ions are accelerated forward and a unidirectional ion flow is obtained otherwise a bidirectional ion flow occurs. The ions that achieve higher energy are those which drift with the negative potential. When the plasma density is varied, the simulations show that optimum acceleration occurs when the density ratio between the beam (n b ) and the plasma (n o ) is unity. Simulations were carried out by changing the ion mass. The results of these simulations corroborate the hypothesis that the ion acceleration mechanism is purely electrostatic, so that the ion acceleration depends inversely on the charge particle mass. The simulations also show that the ion maximum energy increased logarithmically with the electron beam energy and proportional with the beam current

  4. Electronic theodolite intersection systems

    OpenAIRE

    Bingley, R. M.

    1990-01-01

    The development of electronic surveying instruments, such as electronic theodolites, and concurrent advances in computer technology, has revolutionised engineering surveying; one of the more recent examples being the introduction of Electronic Theodolite Intersection Systems (ETISs). An ETIS consists of two or more electronic theodolites and a computer, with peripheral hardware and suitable software. The theoretical principles on which they are based have been known for a long time, but ...

  5. Monte Carlo computation of Bremsstrahlung intensity and energy spectrum from a 15 MV linear electron accelerator tungsten target to optimise LINAC head shielding

    International Nuclear Information System (INIS)

    Biju, K.; Sharma, Amiya; Yadav, R.K.; Kannan, R.; Bhatt, B.C.

    2003-01-01

    The knowledge of exact photon intensity and energy distributions from the target of an electron target is necessary while designing the shielding for the accelerator head from radiation safety point of view. The computations were carried out for the intensity and energy distribution of photon spectrum from a 0.4 cm thick tungsten target in different angular directions for 15 MeV electrons using a validated Monte Carlo code MCNP4A. Similar results were computed for 30 MeV electrons and found agreeing with the data available in literature. These graphs and the TVT values in lead help to suggest an optimum shielding thickness for 15 MV Linac head. (author)

  6. Quantifying Domestic Used Electronics Flows using a Combination of Material Flow Methodologies: A US Case Study.

    Science.gov (United States)

    Miller, T Reed; Duan, Huabo; Gregory, Jeremy; Kahhat, Ramzy; Kirchain, Randolph

    2016-06-07

    This paper describes the scope, methods, data, and results of a comprehensive quantitative analysis of generation, stock, and collection of used computers and monitors in the United States , specifically desktops, laptops, CRT monitors, and flat panel monitors in the decade leading up to 2010. Generation refers to used electronics coming directly out of use or postuse storage destined for disposal or collection, which encompasses a variety of organizations gathering used electronics for recycling or reuse. Given the lack of actual statistics on flows of used electronics, two separate approaches, the sales obsolescence method (SOM) and the survey scale-up method (SSUM), were used in order to compare the results attained and provide a range for estimated quantities. This study intentionally sought to capture the uncertainty in the estimates. To do so, uncertainty in each data set was incorporated at each stage using Monte Carlo simulations for SOM and establishing scenarios for SSUM. Considering the average results across both methods, we estimate that in 2010 the U.S. generated 130-164 thousand metric tons of used computers and 128-153 thousand tons of used monitors, of which 110-116 thousand tons of used computers and 105-106 thousand tons of used monitors were collected for further reuse, recycling, or export. While each approach has its strengths and weaknesses, both the SOM and the SSUM appear to be capable of producing reasonable ranges of estimates for the generation and collection of used electronics.

  7. Social Studies by Electronic Mail.

    Science.gov (United States)

    Barr, Hugh

    1994-01-01

    Asserts that electronic mail provides opportunities to engage students actively in cross-cultural contact with students in other nations. Discusses advantages and problems with using electronic mail in the social studies classroom. Describes electronic mail projects that link students in New Zealand, England, and the United States. (CFR)

  8. Computer control of the high-voltage power supply for the DIII-D electron cyclotron heating system

    International Nuclear Information System (INIS)

    Clow, D.D.; Kellman, D.H.

    1992-01-01

    This paper reports on the DIII-D Electron Cyclotron Heating (ECH) high voltage power supply which is controlled by a computer. Operational control is input via keyboard and mouse, and computer/power supply interfact is accomplished with a Computer Assisted Monitoring and Control (CAMAC) system. User-friendly tools allow the design and layout of simulated control panels on the computer screen. Panel controls and indicators can be changed, added or deleted, and simple editing of user-specific processes can quickly modify control and fault logic. Databases can be defined, and control panel functions are easily referred to various data channels. User-specific processes are written and linked using Fortran, to manage control and data acquisition through CAMAC. The resulting control system has significant advantages over the hardware it emulates: changes in logic, layout, and function are quickly and easily incorporated; data storage, retrieval, and processing are flexible and simply accomplished; physical components subject to wear and degradation are minimized. In addition, the system can be expanded to multiplex control of several power supplies, each with its own database, through a single computer console

  9. Electron microscope studies

    International Nuclear Information System (INIS)

    Crewe, A.V.; Kapp, O.H.

    1990-01-01

    Our laboratory has made significant progress this year in devising improved electron-optical systems, in studying invertebrate hemoglobins with the STEM, and in achieving a workable sub-angstrom STEM. Our goal in electron optics is to improve resolution by producing spherical and chromatic aberration coefficients with signs opposite those of magnetic lenses. We have progressed toward this goal through calculations that explore the addition of electrodes to electron mirrors to reduce these two geometric aberrations and by devising a beam separation system that won't introduce asymmetrical aberrations. Some promising new designs of magnetic lenses for SEM applications have also been investigated. We have continued our exploration of the quaternary structure of the invertebrate hemoglobins and are now among the top laboratories in this area of expertise. In addition, we have overcome many of our electronic difficulties on the sub-angstrom STEM and have made significant progress toward achieving an operational system. The addition of an IBM RISC-6000 workstation to our lab has significantly increased our image processing capabilities

  10. A far-infrared Michelson interferometer for tokamak electron density measurements using computer-generated reference fringes

    International Nuclear Information System (INIS)

    Krug, P.A.; Stimson, P.A.; Falconer, I.S.

    1986-01-01

    A simple far-infrared interferometer which uses the 394 μm laser line from optically-pumped formic acid vapour to measure tokamak electron density is described. This interferometer is unusual in requiring only one detector and a single probing beam since reference fringes during the plasma shot are obtained by computer interpolation between the fringes observed immediately before and after the shot. Electron density has been measured with a phase resolution corresponding to + - 1/20 wavelength fringe shift, which is equivalent to a central density resolution of + - 0.1 x 10 19 m -3 for an assumed parabolic density distribution in a plasma of diameter of 0.2 m, and with a time resolution of 0.2 ms. (author)

  11. Theoretical investigations of molecular wires: Electronic spectra and electron transport

    Science.gov (United States)

    Palma, Julio Leopoldo

    The results of theoretical and computational research are presented for two promising molecular wires, the Nanostar dendrimer, and a series of substituted azobenzene derivatives connected to aluminum electrodes. The electronic absorption spectra of the Nanostar (a phenylene-ethynylene dendrimer attached to an ethynylperylene chromophore) were calculated using a sequential Molecular Dynamics/Quantum Mechanics (MD/QM) method to perform an analysis of the temperature dependence of the electronic absorption process. We modeled the Nanostar as a series of connected units, and performed MD simulations for each chromophore at 10 K and 300 K to study how the temperature affected the structures and, consequently, the spectra. The absorption spectra of the Nanostar were computed using an ensemble of 8000 structures for each chromophore. Quantum Mechanical (QM) ZINDO/S calculations were performed for each conformation in the ensemble, including 16 excited states, for a total of 128,000 excitation energies. The spectral intensity was then scaled linearly with the number of conjugated units. Our calculations for both the individual chromophores and the Nanostar, are in good agreement with experiments. We explain in detail the effects of temperature and the consequences for the absorption process. The second part of this thesis presents a study of the effects of chemical substituents on the electron transport properties of the azobenzene molecule, which has been proposed recently as a component of a light-driven molecular switch. This molecule has two stable conformations (cis and trans) in its electronic ground state, with considerable differences in their conductance. The electron transport properties were calculated using first-principles methods combining non-equilibrium Green's function (NEGF) techniques with density functional theory (DFT). For the azobenzene studies, we included electron-donating groups and electron-withdrawing groups in meta- and ortho-positions with

  12. Electronic study books and learning style

    NARCIS (Netherlands)

    de Diana, I.P.F.; van der Heiden, G.

    1994-01-01

    Attention has been drawn to the concepts of Electronic Books and Electronic Study Books. Several publications have discussed some main ideas (paradigms) for both concepts. For the Electronic Study Book as a learning environment, it is essential to consider individual modes of learning, usually

  13. Electronic Nose and Electronic Tongue

    Science.gov (United States)

    Bhattacharyya, Nabarun; Bandhopadhyay, Rajib

    Human beings have five senses, namely, vision, hearing, touch, smell and taste. The sensors for vision, hearing and touch have been developed for several years. The need for sensors capable of mimicking the senses of smell and taste have been felt only recently in food industry, environmental monitoring and several industrial applications. In the ever-widening horizon of frontier research in the field of electronics and advanced computing, emergence of electronic nose (E-Nose) and electronic tongue (E-Tongue) have been drawing attention of scientists and technologists for more than a decade. By intelligent integration of multitudes of technologies like chemometrics, microelectronics and advanced soft computing, human olfaction has been successfully mimicked by such new techniques called machine olfaction (Pearce et al. 2002). But the very essence of such research and development efforts has centered on development of customized electronic nose and electronic tongue solutions specific to individual applications. In fact, research trends as of date clearly points to the fact that a machine olfaction system as versatile, universal and broadband as human nose and human tongue may not be feasible in the decades to come. But application specific solutions may definitely be demonstrated and commercialized by modulation in sensor design and fine-tuning the soft computing solutions. This chapter deals with theory, developments of E-Nose and E-Tongue technology and their applications. Also a succinct account of future trends of R&D efforts in this field with an objective of establishing co-relation between machine olfaction and human perception has been included.

  14. STEMsalabim: A high-performance computing cluster friendly code for scanning transmission electron microscopy image simulations of thin specimens

    International Nuclear Information System (INIS)

    Oelerich, Jan Oliver; Duschek, Lennart; Belz, Jürgen; Beyer, Andreas; Baranovskii, Sergei D.; Volz, Kerstin

    2017-01-01

    Highlights: • We present STEMsalabim, a modern implementation of the multislice algorithm for simulation of STEM images. • Our package is highly parallelizable on high-performance computing clusters, combining shared and distributed memory architectures. • With STEMsalabim, computationally and memory expensive STEM image simulations can be carried out within reasonable time. - Abstract: We present a new multislice code for the computer simulation of scanning transmission electron microscope (STEM) images based on the frozen lattice approximation. Unlike existing software packages, the code is optimized to perform well on highly parallelized computing clusters, combining distributed and shared memory architectures. This enables efficient calculation of large lateral scanning areas of the specimen within the frozen lattice approximation and fine-grained sweeps of parameter space.

  15. STEMsalabim: A high-performance computing cluster friendly code for scanning transmission electron microscopy image simulations of thin specimens

    Energy Technology Data Exchange (ETDEWEB)

    Oelerich, Jan Oliver, E-mail: jan.oliver.oelerich@physik.uni-marburg.de; Duschek, Lennart; Belz, Jürgen; Beyer, Andreas; Baranovskii, Sergei D.; Volz, Kerstin

    2017-06-15

    Highlights: • We present STEMsalabim, a modern implementation of the multislice algorithm for simulation of STEM images. • Our package is highly parallelizable on high-performance computing clusters, combining shared and distributed memory architectures. • With STEMsalabim, computationally and memory expensive STEM image simulations can be carried out within reasonable time. - Abstract: We present a new multislice code for the computer simulation of scanning transmission electron microscope (STEM) images based on the frozen lattice approximation. Unlike existing software packages, the code is optimized to perform well on highly parallelized computing clusters, combining distributed and shared memory architectures. This enables efficient calculation of large lateral scanning areas of the specimen within the frozen lattice approximation and fine-grained sweeps of parameter space.

  16. Facilitating the design and operation of computer-controlled radiochemistry synthesizers with an open-quotes Electronic Toolboxclose quotes

    International Nuclear Information System (INIS)

    Feliu, A.L.

    1991-01-01

    Positron emission tomography (PET) is a non-invasive diagnostic imaging technique requiring rapid and reliable radiopharmaceutical production. Automated systems offer a host of potential advantages over manually or remotely operated apparatus, including reduced personnel requirements, lower radiation exposure to personel, reliable yields, and reproducible product purity. However, the burden of routine radiopharmaceutical production most often remains a labor-intensive responsibility of highly trained radiochemists. In order to ease the transition between manual, remote-controlled, and computer-controlled radiochemical synthesis, an electronic toolbox with graphical user interface was developed as a generic process control system compatible with a variety of common radiochemical operations. This work is specifically aimed to make automated techniques more accessible by emphasizing the similarities between manual and automated chemistry and by minimizing the computer programming effort required. This paper discusses the structural elements of the electronic toolbox approach to radiochemistry process control, and its ramifications for the designers and end-users of automated synthesizers

  17. A computational study on the electronic and nonlinear optical properties of graphyne subunit

    Energy Technology Data Exchange (ETDEWEB)

    Bahat, Mehmet, E-mail: bahat@gazi.edu.tr; Güney, Merve Nurhan, E-mail: merveng87@gmail.com; Özbay, Akif, E-mail: aozbay@gazi.edu.tr [Department of Physics, Gazi University, Ankara, 06500 (Turkey)

    2016-03-25

    After discovery of graphene, it has been considered as basic material for the future nanoelectronic devices. Graphyne is a two- dimensional carbon allotropes as graphene which expected that its electronic properties is potentialy superior to graphene. The compound C{sub 24}H{sub 12} (tribenzocyclyne; TBC) is a substructure of graphyne. The electronic, and nonlinear optical properties of the C{sub 24}H{sub 12} and its some fluoro derivatives were calculated. The calculated properties are electric dipole moment, the highest occupied molecular orbital (HOMO) and the lowest unoccupied molecular orbital (LUMO) energies, polarizability and first hyperpolarizability. All calculations were performed at the B3LYP/6-31+G(d,p) level.

  18. Two dimensional electron systems for solid state quantum computation

    Science.gov (United States)

    Mondal, Sumit

    Two dimensional electron systems based on GaAs/AlGaAs heterostructures are extremely useful in various scientific investigations of recent times including the search for quantum computational schemes. Although significant strides have been made over the past few years to realize solid state qubits on GaAs/AlGaAs 2DEGs, there are numerous factors limiting the progress. We attempt to identify factors that have material and design-specific origin and develop ways to overcome them. The thesis is divided in two broad segments. In the first segment we describe the realization of a new field-effect induced two dimensional electron system on GaAs/AlGaAs heterostructure where the novel device-design is expected to suppress the level of charge noise present in the device. Modulation-doped GaAs/AlGaAs heterostructures are utilized extensively in the study of quantum transport in nanostructures, but charge fluctuations associated with remote ionized dopants often produce deleterious effects. Electric field-induced carrier systems offer an attractive alternative if certain challenges can be overcome. We demonstrate a field-effect transistor in which the active channel is locally devoid of modulation-doping, but silicon dopant atoms are retained in the ohmic contact region to facilitate low-resistance contacts. A high quality two-dimensional electron gas is induced by a field-effect that is tunable over a density range of 6.5x10 10cm-2 to 2.6x1011cm-2 . Device design, fabrication, and low temperature (T=0.3K) characterization results are discussed. The demonstrated device-design overcomes several existing limitations in the fabrication of field-induced 2DEGs and might find utility in hosting nanostructures required for making spin qubits. The second broad segment describes our effort to correlate transport parameters measured at T=0.3K to the strength of the fractional quantum Hall state observed at nu=5/2 in the second Landau level of high-mobility GaAs/AlGaAs two dimensional

  19. Computational algorithms for analysis of data from thin-film thermoresistors on a radio-electronic printed circuit board

    International Nuclear Information System (INIS)

    Korneeva, Anna; Shaydurov, Vladimir

    2016-01-01

    In the paper, the data analysis is considered for thin-film thermoresistors coated on to a radio-electronic printed circuit board to determine possible zones of its overheating. A mathematical model consists in an underdetermined system of linear algebraic equations with an infinite set of solutions. For computing a more real solution, two additional conditions are used: the smoothness of a solution and the positiveness of an increase of temperature during overheating. Computational experiments demonstrate that an overheating zone is determined exactly with a tolerable accuracy of temperature in it.

  20. High perveance electron gun for the electron cooling system

    International Nuclear Information System (INIS)

    Korotaev, Yu.; Meshkov, I.; Petrov, A.; Sidorin, A.; Smirnov, A.; Syresin, E.; Titkova, I.

    2000-01-01

    The cooling time in the electron cooling system is inversely proportional to the beam current. To obtain high current of the electron beam the control electrode of the gun is provided with a positive potential and an electrostatic trap for secondary electrons appears inside the electron gun. This leads to a decrease in the gun perveance. To avoid this problem, the adiabatic high perveance electron gun with the clearing control electrode is designed in JINR (J. Bosser, Y. Korotaev, I. Meshkov, E. Syresin et al., Nucl. Instr. and Meth. A 391 (1996) 103. Yu. Korotaev, I. Meshkov, A. Sidorin, A. Smirnov, E. Syresin, The generation of electron beams with perveance of 3-6 μA/V 3/2 , Proceedings of SCHEF'99). The clearing control electrode has a transverse electric field, which clears secondary electrons. Computer simulations of the potential map were made with RELAX3D computer code (C.J. Kost, F.W. Jones, RELAX3D User's Guide and References Manual)

  1. High perveance electron gun for the electron cooling system

    CERN Document Server

    Korotaev, Yu V; Petrov, A; Sidorin, A; Smirnov, A; Syresin, E M; Titkova, I

    2000-01-01

    The cooling time in the electron cooling system is inversely proportional to the beam current. To obtain high current of the electron beam the control electrode of the gun is provided with a positive potential and an electrostatic trap for secondary electrons appears inside the electron gun. This leads to a decrease in the gun perveance. To avoid this problem, the adiabatic high perveance electron gun with the clearing control electrode is designed in JINR (J. Bosser, Y. Korotaev, I. Meshkov, E. Syresin et al., Nucl. Instr. and Meth. A 391 (1996) 103. Yu. Korotaev, I. Meshkov, A. Sidorin, A. Smirnov, E. Syresin, The generation of electron beams with perveance of 3-6 mu A/V sup 3 sup / sup 2 , Proceedings of SCHEF'99). The clearing control electrode has a transverse electric field, which clears secondary electrons. Computer simulations of the potential map were made with RELAX3D computer code (C.J. Kost, F.W. Jones, RELAX3D User's Guide and References Manual).

  2. Analytic model of electron pulse propagation in ultrafast electron diffraction experiments

    International Nuclear Information System (INIS)

    Michalik, A.M.; Sipe, J.E.

    2006-01-01

    We present a mean-field analytic model to study the propagation of electron pulses used in ultrafast electron diffraction experiments (UED). We assume a Gaussian form to characterize the electron pulse, and derive a system of ordinary differential equations that are solved quickly and easily to give the pulse dynamics. We compare our model to an N-body numerical simulation and are able to show excellent agreement between the two result sets. This model is a convenient alternative to time consuming and computationally intense N-body simulations in exploring the dynamics of UED electron pulses, and as a tool for refining UED experimental designs

  3. Computer usage and national energy consumption: Results from a field-metering study

    Energy Technology Data Exchange (ETDEWEB)

    Desroches, Louis-Benoit [Lawrence Berkeley National Lab. (LBNL), Berkeley, CA (United States). Energy Analysis & Environmental Impacts Dept., Environmental Energy Technologies Division; Fuchs, Heidi [Lawrence Berkeley National Lab. (LBNL), Berkeley, CA (United States). Energy Analysis & Environmental Impacts Dept., Environmental Energy Technologies Division; Greenblatt, Jeffery [Lawrence Berkeley National Lab. (LBNL), Berkeley, CA (United States). Energy Analysis & Environmental Impacts Dept., Environmental Energy Technologies Division; Pratt, Stacy [Lawrence Berkeley National Lab. (LBNL), Berkeley, CA (United States). Energy Analysis & Environmental Impacts Dept., Environmental Energy Technologies Division; Willem, Henry [Lawrence Berkeley National Lab. (LBNL), Berkeley, CA (United States). Energy Analysis & Environmental Impacts Dept., Environmental Energy Technologies Division; Claybaugh, Erin [Lawrence Berkeley National Lab. (LBNL), Berkeley, CA (United States). Energy Analysis & Environmental Impacts Dept., Environmental Energy Technologies Division; Beraki, Bereket [Lawrence Berkeley National Lab. (LBNL), Berkeley, CA (United States). Energy Analysis & Environmental Impacts Dept., Environmental Energy Technologies Division; Nagaraju, Mythri [Lawrence Berkeley National Lab. (LBNL), Berkeley, CA (United States). Energy Analysis & Environmental Impacts Dept., Environmental Energy Technologies Division; Price, Sarah [Lawrence Berkeley National Lab. (LBNL), Berkeley, CA (United States). Energy Analysis & Environmental Impacts Dept., Environmental Energy Technologies Division; Young, Scott [Lawrence Berkeley National Lab. (LBNL), Berkeley, CA (United States). Energy Analysis & Environmental Impacts Dept., Environmental Energy Technologies Division

    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

  4. Secondary mineralization in carious lesions of human dentin. Electron-probe, electron microscope, and electron diffraction studies

    Energy Technology Data Exchange (ETDEWEB)

    Ogiwara, H [Tokyo Dental Coll. (Japan)

    1975-02-01

    Dentinal carious lesions having a remineralized surface layer were studied by means electron-probe microanalysis, electron microscopy, electron diffraction. As the results of electron-probe study, F, Mg, and Na were found to be distributed mainly in the remineralized surface layer and S in the decalcified region where decreases in Ca, P, and Mg concentration were usually observed. The decrease in Mg concentration always started earlier than that of Ca and P concentration. Electron microscope and electron diffraction studies revealed that apatic crystals in the remineralized surface layer were much larger than those in the intact dentin. Although they were less conspicuous, crystals in the decalcified region also were larger than those in the intact region. Dentinal tubules, occluded by many crystals, were frequently seen during the observations. Crystals in the tubules varied in morphology, showing granular, needle, rhomboid, and tabular shapes. By means of electron diffraction, the granular- or needle-shaped crystals were identified as apatite and the rhomboid-shaped crystals as whitlockite. Some of the tabular-shaped crystals appeared to be cotacalcium phosphate.

  5. Computational predictions of zinc oxide hollow structures

    Science.gov (United States)

    Tuoc, Vu Ngoc; Huan, Tran Doan; Thao, Nguyen Thi

    2018-03-01

    Nanoporous materials are emerging as potential candidates for a wide range of technological applications in environment, electronic, and optoelectronics, to name just a few. Within this active research area, experimental works are predominant while theoretical/computational prediction and study of these materials face some intrinsic challenges, one of them is how to predict porous structures. We propose a computationally and technically feasible approach for predicting zinc oxide structures with hollows at the nano scale. The designed zinc oxide hollow structures are studied with computations using the density functional tight binding and conventional density functional theory methods, revealing a variety of promising mechanical and electronic properties, which can potentially find future realistic applications.

  6. Electronic Elections

    DEFF Research Database (Denmark)

    Schürmann, Carsten

    2009-01-01

    Electronic voting technology is a two edged sword. It comes with many risks but brings also many benefits. Instead of flat out rejecting the technology as uncontrollably dangerous, we advocate in this paper a different technological angle that renders electronic elections trustworthy beyond...... the usual levels of doubt. We exploit the trust that voters currently have into the democratic process and model our techniques around that observation accordingly. In particular, we propose a technique of trace emitting computations to record the individual steps of an electronic voting machine...... for a posteriori validation on an acceptably small trusted computing base. Our technology enables us to prove that an electronic elections preserves the voter’s intent, assuming that the voting machine and the trace verifier are independent....

  7. Modeling of temperature profiles in an environmental transmission electron microscope using computational fluid dynamics

    DEFF Research Database (Denmark)

    Mortensen, Peter Mølgaard; Jensen, Anker Degn; Hansen, Thomas Willum

    2015-01-01

    The temperature and velocity field, pressure distribution, and the temperature variation across the sample region inside an environmental transmission electron microscope (ETEM) have been modeled by means of computational fluid dynamics (CFD). Heating the sample area by a furnace type TEM holder...... gives rise to temperature gradients over the sample area. Three major mechanisms have been identified with respect to heat transfer in the sample area: radiation from the grid, conduction in the grid, and conduction in the gas. A parameter sensitivity analysis showed that the sample temperature...... was affected by the conductivity of the gas, the emissivity of the sample grid, and the conductivity of the grid. Ideally the grid should be polished and made from a material with good conductivity, e.g. copper. With hydrogen gas, which has the highest conductivity of the gases studied, the temperature...

  8. Clinical application of electron beam computed tomography in diagnosis of truncus arteriosus

    International Nuclear Information System (INIS)

    Zhang Gejun; Dai Ruping; Cao Cheng; Qi Xiaoou; Bai Hua; Ma Zhanhong; Chen Yao; Mu Feng; Ren Li

    2005-01-01

    Objective: To evaluate value of electron beam computed tomography (EBCT) in diagnosis of truncus arteriosus (TA). Methods: Ten cases of TA with age ranging from 2-month to 24 years were studied. All cases were examined and diagnosed with Imatron C-150 scanner using contrastmedia. The results of EBCT were analyzed and compared with the results of echocardiography (in 10 cases), cardiovascular angiography (in 3 cases) and surgery findings (in 1 case ). Results: EBCT yielded qualitative diagnosis and classification in all 10 cases. Echocardiography revealed qualitative diagnosis in 9 cases, however its classification was accordant to EBCT just in 5 cases. The concomitant abnormalities of TA were found more with EBCT than that with echocardiography. Cardiovascular angiography was performed in 3 cases, yielding inaccurate classification 2 cases. One case of TA was operated just based on the results of echocardiography, EBCT and catheterization. Conclusion: As a noninvasive method, EBCT could yield qualitative diagnosis of TA as well as classification. The results of EBCT examination combining echocardiography and catheterization could guide the operations. (authors)

  9. XVI International symposium on nuclear electronics and VI International school on automation and computing in nuclear physics and astrophysics; XVI Mezhdunarodnyj simpozium po yadernoj ehlektronike i VI Mezhdunarodnaya shkola po avtomatizatsii issledovanij v yadernoj fizike i astrofizike

    Energy Technology Data Exchange (ETDEWEB)

    Churin, I N [ed.

    1996-12-31

    Reports and papers of the 16- International Symposium on nuclear electronics and the 6- International school on automation and computing in nuclear physics and astrophysics are presented. The latest achievements in the field of development of fact - response electronic circuits designed for detecting and spectrometric facilities are studied. The peculiar attention is paid to the systems for acquisition, processing and storage of experimental data. The modern equipment designed for data communication in the computer networks is studied.

  10. Gradient ascent pulse engineering approach to CNOT gates in donor electron spin quantum computing

    International Nuclear Information System (INIS)

    Tsai, D.-B.; Goan, H.-S.

    2008-01-01

    In this paper, we demonstrate how gradient ascent pulse engineering (GRAPE) optimal control methods can be implemented on donor electron spin qubits in semiconductors with an architecture complementary to the original Kane's proposal. We focus on the high fidelity controlled-NOT (CNOT) gate and we explicitly find the digitized control sequences for a controlled-NOT gate by optimizing its fidelity using the effective, reduced donor electron spin Hamiltonian with external controls over the hyperfine A and exchange J interactions. We then simulate the CNOT-gate sequence with the full spin Hamiltonian and find that it has an error of 10 -6 that is below the error threshold of 10 -4 required for fault-tolerant quantum computation. Also the CNOT gate operation time of 100 ns is 3 times faster than 297 ns of the proposed global control scheme.

  11. Study of hot electrons in a ECR ion source

    International Nuclear Information System (INIS)

    Barue, C.

    1992-12-01

    The perfecting of diagnosis connected with hot electrons of plasma, and then the behaviour of measured parameters of plasma according to parameters of source working are the purpose of this thesis. The experimental results obtained give new information on hot electrons of an ECR ion source. This thesis is divided in 4 parts: the first part presents an ECR source and the experimental configuration (ECRIS physics, minimafios GHz, diagnosis used); the second part, the diagnosis (computer code of cyclotron emission and calibration); the third part gives experimental results in continuous regime (emission cyclotron diagnosis, bremsstrahlung); the fourth part, experimental results in pulsed regime (emission cyclotron diagnosis, diamagnetism) calibration)

  12. Improving CASINO performance for models with large number of electrons

    International Nuclear Information System (INIS)

    Anton, L.; Alfe, D.; Hood, R.Q.; Tanqueray, D.

    2009-01-01

    Quantum Monte Carlo calculations have at their core algorithms based on statistical ensembles of multidimensional random walkers which are straightforward to use on parallel computers. Nevertheless some computations have reached the limit of the memory resources for models with more than 1000 electrons because of the need to store a large amount of electronic orbitals related data. Besides that, for systems with large number of electrons, it is interesting to study if the evolution of one configuration of random walkers can be done faster in parallel. We present a comparative study of two ways to solve these problems: (1) distributed orbital data done with MPI or Unix inter-process communication tools, (2) second level parallelism for configuration computation

  13. Barrier-free proton transfer in the valence anion of 2'-deoxyadenosine-5'-monophosphate. II. A computational study

    Science.gov (United States)

    Kobyłecka, Monika; Gu, Jiande; Rak, Janusz; Leszczynski, Jerzy

    2008-01-01

    The propensity of four representative conformations of 2'-deoxyadenosine-5'-monophosphate (5'-dAMPH) to bind an excess electron has been studied at the B3LYP /6-31++G(d,p) level. While isolated canonical adenine does not support stable valence anions in the gas phase, all considered neutral conformations of 5'-dAMPH form adiabatically stable anions. The type of an anionic 5'-dAMPH state, i.e., the valence, dipole bound, or mixed (valence/dipole bound), depends on the internal hydrogen bond(s) pattern exhibited by a particular tautomer. The most stable anion results from an electron attachment to the neutral syn-south conformer. The formation of this anion is associated with a barrier-free proton transfer triggered by electron attachment and the internal rotation around the C4'-C5' bond. The adiabatic electron affinity of the a&barbelow;south-syn anion is 1.19eV, while its vertical detachment energy is 1.89eV. Our results are compared with the photoelectron spectrum (PES) of 5'-dAMPH- measured recently by Stokes et al., [J. Chem. Phys. 128, 044314 (2008)]. The computational VDE obtained for the most stable anionic structure matches well with the experimental electron binding energy region of maximum intensity. A further understanding of DNA damage might require experimental and computational studies on the systems in which purine nucleotides are engaged in hydrogen bonding.

  14. A Multistep Maturity Model for the Implementation of Electronic and Computable Diagnostic Clinical Prediction Rules (eCPRs).

    Science.gov (United States)

    Corrigan, Derek; McDonnell, Ronan; Zarabzadeh, Atieh; Fahey, Tom

    2015-01-01

    The use of Clinical Prediction Rules (CPRs) has been advocated as one way of implementing actionable evidence-based rules in clinical practice. The current highly manual nature of deriving CPRs makes them difficult to use and maintain. Addressing the known limitations of CPRs requires implementing more flexible and dynamic models of CPR development. We describe the application of Information and Communication Technology (ICT) to provide a platform for the derivation and dissemination of CPRs derived through analysis and continual learning from electronic patient data. We propose a multistep maturity model for constructing electronic and computable CPRs (eCPRs). The model has six levels - from the lowest level of CPR maturity (literaturebased CPRs) to a fully electronic and computable service-oriented model of CPRs that are sensitive to specific demographic patient populations. We describe examples of implementations of the core model components - focusing on CPR representation, interoperability, electronic dissemination, CPR learning, and user interface requirements. The traditional focus on derivation and narrow validation of CPRs has severely limited their wider acceptance. The evolution and maturity model described here outlines a progression toward eCPRs consistent with the vision of a learning health system (LHS) - using central repositories of CPR knowledge, accessible open standards, and generalizable models to avoid repetition of previous work. This is useful for developing more ambitious strategies to address limitations of the traditional CPR development life cycle. The model described here is a starting point for promoting discussion about what a more dynamic CPR development process should look like.

  15. Computer control of the high-voltage power supply for the DIII-D Electron Cyclotron Heating system

    International Nuclear Information System (INIS)

    Clow, D.D.; Kellman, D.H.

    1991-10-01

    The D3-D Electron Cyclotron Heating (ECH) high voltage power supply is controlled by a computer. Operational control is input via keyboard and mouse, and computer/power supply interface is accomplished with a Computer Assisted Monitoring and Control (CAMAC) system. User-friendly tools allow the design and layout of simulated control panels on the computer screen. Panel controls and indicators can be changed, added or deleted, and simple editing of user-specific processes can quickly modify control and fault logic. Databases can be defined, and control panel functions are easily referred to various data channels. User-specific processes are written and linked using Fortran, to manage control and data acquisition through CAMAC. The resulting control system has significant advantages over the hardware it emulates: changes in logic, layout, and function are quickly and easily incorporated; data storage, retrieval, and processing are flexible and simply accomplished, physical components subject to wear and degradation are minimized. In addition, the system can be expanded to multiplex control of several power supplied, each with its own database, through a single computer and console. 5 refs., 4 figs., 1 tab

  16. Recent development in computational actinide chemistry

    International Nuclear Information System (INIS)

    Li Jun

    2008-01-01

    Ever since the Manhattan project in World War II, actinide chemistry has been essential for nuclear science and technology. Yet scientists still seek the ability to interpret and predict chemical and physical properties of actinide compounds and materials using first-principle theory and computational modeling. Actinide compounds are challenging to computational chemistry because of their complicated electron correlation effects and relativistic effects, including spin-orbit coupling effects. There have been significant developments in theoretical studies on actinide compounds in the past several years. The theoretical capabilities coupled with new experimental characterization techniques now offer a powerful combination for unraveling the complexities of actinide chemistry. In this talk, we will provide an overview of our own research in this field, with particular emphasis on applications of relativistic density functional and ab initio quantum chemical methods to the geometries, electronic structures, spectroscopy and excited-state properties of small actinide molecules such as CUO and UO 2 and some large actinide compounds relevant to separation and environment science. The performance of various density functional approaches and wavefunction theory-based electron correlation methods will be compared. The results of computational modeling on the vibrational, electronic, and NMR spectra of actinide compounds will be briefly discussed as well [1-4]. We will show that progress in relativistic quantum chemistry, computer hardware and computational chemistry software has enabled computational actinide chemistry to emerge as a powerful and predictive tool for research in actinide chemistry. (authors)

  17. Computational study of the structure-free radical scavenging relationship of procyanidins.

    Science.gov (United States)

    Mendoza-Wilson, Ana María; Castro-Arredondo, Sergio Ivan; Balandrán-Quintana, René Renato

    2014-10-15

    Procyanidins (PCs) are effective free radical scavengers, however, their antioxidant ability is variable because they have different degrees of polymerisation, are composed by distinct types of subunits and are very susceptible to changes in conformation. In this work the structure-free radical scavenging relationship of monomers, dimers and trimers of PCs was studied through the hydrogen atom transfer (HAT), sequential proton-loss electron-transfer (SPLET) and single electron transfer followed by proton transfer (SET-PT) mechanisms in aqueous phase, employing the Density Functional Theory (DFT) computational method. The structure-free radical scavenging relationship of PCs showed a very similar behaviour in HAT and SET-PT mechanisms, but very different in the SPLET mechanism. The structural factor that showed more effects on the ability of PCs to scavenge free radicals in aqueous phase was the conformation. Copyright © 2014 Elsevier Ltd. All rights reserved.

  18. Diagnostic value of electron-beam computed tomography (EBT). I. cardiac applications

    International Nuclear Information System (INIS)

    Enzweiler, C.N.H.; Lembcke, A.; Rogalla, P.; Taupitz, M.; Wiese, T.H.; Hammm, B.; Becker, C.R.; Reiser, M.F.; Felix, R.; Knollmann, F.D.; Georgi, M.; Weisser, G.; Lehmann, K.J.

    2004-01-01

    Electron beam tomography (EBT) directly competes with other non-invasive imaging modalities, such as multislice computed tomography, magnetic resonance imaging, and echocardiography, in the diagnostic assessment of cardiac diseases. EBT is the gold standard for the detection and quantification of coronary calcium as a preclinical sign of coronary artery disease (CAD). Its standardized examination protocols and the broad experience with this method favor EBT. First results with multislice CT indicate that this new technology may be equivalent to EBT for coronary calcium studies. The principal value of CT-based coronary calcium measurements continues to be an issue of controversy amongst radiologists and cardiologists due to lack of prospective randomized trials. Coronary angiography with EBT is characterized by a high negative predictive value and, in addition, may be indicated in some patients with manifest CAD. It remains to be shown whether coronary angiography with multislice CT is reliable and accurate enough to be introduced into the routine work-up, to replace some of the many strictly diagnostic coronary catheterizations in Germany and elsewhere. Assessment of coronary stent patency with EBT is associated with several problems and in our opinion cannot be advocated as a routine procedure. EBT may be recommended for the evaluation of coronary bypasses to look for bypass occlusions and significant stenoses, which, however, can be equally well achieved with multislice CT. Quantification of myocardial perfusion with EBT could not replace MRI or other modalities in this field. EBT has proven to be accurate, reliable and in some instances equivalent to MRI, which is the gold standard for the quantitative and qualitative evaluation of cardiac function. Some disadvantages not the least of which is the limited distribution of electron beam scanners, favor MRI for functional assessment of the heart. (orig.) [de

  19. Computer simulation of electronic excitation in atomic collision cascades

    Energy Technology Data Exchange (ETDEWEB)

    Duvenbeck, A.

    2007-04-05

    The impact of an keV atomic particle onto a solid surface initiates a complex sequence of collisions among target atoms in a near-surface region. The temporal and spatial evolution of this atomic collision cascade leads to the emission of particles from the surface - a process usually called sputtering. In modern surface analysis the so called SIMS technology uses the flux of sputtered particles as a source of information on the microscopical stoichiometric structure in the proximity of the bombarded surface spots. By laterally varying the bombarding spot on the surface, the entire target can be scanned and chemically analyzed. However, the particle detection, which bases upon deflection in electric fields, is limited to those species that leave the surface in an ionized state. Due to the fact that the ionized fraction of the total flux of sputtered atoms often only amounts to a few percent or even less, the detection is often hampered by rather low signals. Moreover, it is well known, that the ionization probability of emitted particles does not only depend on the elementary species, but also on the local environment from which a particle leaves the surface. Therefore, the measured signals for different sputtered species do not necessarily represent the stoichiometric composition of the sample. In the literature, this phenomenon is known as the Matrix Effect in SIMS. In order to circumvent this principal shortcoming of SIMS, the present thesis develops an alternative computer simulation concept, which treats the electronic energy losses of all moving atoms as excitation sources feeding energy into the electronic sub-system of the solid. The particle kinetics determining the excitation sources are delivered by classical molecular dynamics. The excitation energy calculations are combined with a diffusive transport model to describe the spread of excitation energy from the initial point of generation. Calculation results yield a space- and time-resolved excitation

  20. Computer simulation of electronic excitation in atomic collision cascades

    International Nuclear Information System (INIS)

    Duvenbeck, A.

    2007-01-01

    The impact of an keV atomic particle onto a solid surface initiates a complex sequence of collisions among target atoms in a near-surface region. The temporal and spatial evolution of this atomic collision cascade leads to the emission of particles from the surface - a process usually called sputtering. In modern surface analysis the so called SIMS technology uses the flux of sputtered particles as a source of information on the microscopical stoichiometric structure in the proximity of the bombarded surface spots. By laterally varying the bombarding spot on the surface, the entire target can be scanned and chemically analyzed. However, the particle detection, which bases upon deflection in electric fields, is limited to those species that leave the surface in an ionized state. Due to the fact that the ionized fraction of the total flux of sputtered atoms often only amounts to a few percent or even less, the detection is often hampered by rather low signals. Moreover, it is well known, that the ionization probability of emitted particles does not only depend on the elementary species, but also on the local environment from which a particle leaves the surface. Therefore, the measured signals for different sputtered species do not necessarily represent the stoichiometric composition of the sample. In the literature, this phenomenon is known as the Matrix Effect in SIMS. In order to circumvent this principal shortcoming of SIMS, the present thesis develops an alternative computer simulation concept, which treats the electronic energy losses of all moving atoms as excitation sources feeding energy into the electronic sub-system of the solid. The particle kinetics determining the excitation sources are delivered by classical molecular dynamics. The excitation energy calculations are combined with a diffusive transport model to describe the spread of excitation energy from the initial point of generation. Calculation results yield a space- and time-resolved excitation

  1. Benchmark test cases for evaluation of computer-based methods for detection of setup errors: realistic digitally reconstructed electronic portal images with known setup errors

    International Nuclear Information System (INIS)

    Fritsch, Daniel S.; Raghavan, Suraj; Boxwala, Aziz; Earnhart, Jon; Tracton, Gregg; Cullip, Timothy; Chaney, Edward L.

    1997-01-01

    Purpose: The purpose of this investigation was to develop methods and software for computing realistic digitally reconstructed electronic portal images with known setup errors for use as benchmark test cases for evaluation and intercomparison of computer-based methods for image matching and detecting setup errors in electronic portal images. Methods and Materials: An existing software tool for computing digitally reconstructed radiographs was modified to compute simulated megavoltage images. An interface was added to allow the user to specify which setup parameter(s) will contain computer-induced random and systematic errors in a reference beam created during virtual simulation. Other software features include options for adding random and structured noise, Gaussian blurring to simulate geometric unsharpness, histogram matching with a 'typical' electronic portal image, specifying individual preferences for the appearance of the 'gold standard' image, and specifying the number of images generated. The visible male computed tomography data set from the National Library of Medicine was used as the planning image. Results: Digitally reconstructed electronic portal images with known setup errors have been generated and used to evaluate our methods for automatic image matching and error detection. Any number of different sets of test cases can be generated to investigate setup errors involving selected setup parameters and anatomic volumes. This approach has proved to be invaluable for determination of error detection sensitivity under ideal (rigid body) conditions and for guiding further development of image matching and error detection methods. Example images have been successfully exported for similar use at other sites. Conclusions: Because absolute truth is known, digitally reconstructed electronic portal images with known setup errors are well suited for evaluation of computer-aided image matching and error detection methods. High-quality planning images, such as

  2. Theoretical study of the lowest-lying electronic states of Aluminium monoiodide

    International Nuclear Information System (INIS)

    Taher, F.; Kabbani, A.; Ani-El Houte, W.

    2004-01-01

    Full text.The spectroscopic study of Aluminium monohalides, especially the Aluminium monoiodide, is important for monitoring such species in high temperature fast-flow reactors. Theoretical calculations of AlI are not available, whereas several studies have been done for the other aluminium monohalides. In this work, CAS-SCF/MRCI calculations are performed for the lowest-lying electronic states of AlI in a range of internuclear distance between 2.30 A and 2.80 A. Ab-initio calculations have been effectuated by using the computational chemistry program Molpro. The basis set used in this study for aluminium atom is that used by Langhoff for aluminium monohalides, of contractions using atomic natural orbitals and a pseudopotential is used for iode. Accurate theoretical spectroscopic constants and potential curves are obtained for the ground state X 1 Σ + and the first excited states a 3 Π and A 1 Π. The calculated values of Te, ωe, ωexe and re of these states are compatible with the experimental results. An ordering of states is represented for the lowest five predicted singlet and lowest five predicted triplet states. These results provide a big support to determine the analogy in the ordering of the electronic states in AlF, AlBr and AlI respectively at lower energies. These theoretical results identify a set of electronic singlet and triplet states unobserved experimentally

  3. Electron beam processing of polymers

    International Nuclear Information System (INIS)

    Silva, Leonardo G. Andrade e; Dias, Djalma B.; Calvo, Wilson A.P.; Miranda, Leila F. de

    2011-01-01

    The aim of this work is the use of electron beam produced by industrial electron accelerators to process polymers. There are several applications, such as, irradiation of wires and electric cables for automotive, aerospace, household appliance, naval and computing industries. The effect of different radiation doses in low density polyethylene (LDPE) was also studied. After irradiation and crosslinking it was thermally expanded forming LDPE foam. In addition, poly(N-vinyl-2-pyrrolidone) (PVP) hydrogels using electron beam processing were prepared. In all cases studied crosslinking percentages of the samples were determined. (author)

  4. Monte Carlo study of electron relaxation in graphene with spin polarized, degenerate electron gas in presence of electron-electron scattering

    Science.gov (United States)

    Borowik, Piotr; Thobel, Jean-Luc; Adamowicz, Leszek

    2017-12-01

    The Monte Carlo simulation method is applied to study the relaxation of excited electrons in monolayer graphene. The presence of spin polarized background electrons population, with density corresponding to highly degenerate conditions is assumed. Formulas of electron-electron scattering rates, which properly account for electrons presence in two energetically degenerate, inequivalent valleys in this material are presented. The electron relaxation process can be divided into two phases: thermalization and cooling, which can be clearly distinguished when examining the standard deviation of electron energy distribution. The influence of the exchange effect in interactions between electrons with parallel spins is shown to be important only in transient conditions, especially during the thermalization phase.

  5. Design of a grating for studying Smith-Purcell radiation and electron acceleration

    International Nuclear Information System (INIS)

    Fernow, R.C.

    1989-01-01

    We describe work on the design of a diffraction grating which we intend to use for studying the production of Smith-Purcell radiation and the acceleration of electrons. We have developed computer codes based on the solution of the appropriate Maxwell's equations. A specific grating profile is given which is feasible to construct and which supports enhanced surface accelerating modes. We examine the possibility of using the Smith-Purcell effect to make a beam position monitor. 13 refs., 10 figs., 2 tabs

  6. Design of a grating for studying Smith-Purcell radiation and electron acceleration

    International Nuclear Information System (INIS)

    Fernow, R.C.

    1989-01-01

    We describe work on the design fo a diffracton grating which we intend to use for studying the production of Smith-Purcell radiation and the acceleration of electrons. We have developed computer codes based on the solution of the appropriate Maxwell's equations. A specific grating profile is given which is feasible to construct and which supports enhanced surface accelerating modes. We examine the possibility of using the Smith-Purcell effect to make a beam position monitor. copyright 1989 American Institute of Physics

  7. Mechanism and kinetics of hydrated electron diffusion

    International Nuclear Information System (INIS)

    Tay, Kafui A.; Coudert, Francois-Xavier; Boutin, Anne

    2008-01-01

    Molecular dynamics simulations are used to study the mechanism and kinetics of hydrated electron diffusion. The electron center of mass is found to exhibit Brownian-type behavior with a diffusion coefficient considerably greater than that of the solvent. As previously postulated by both experimental and theoretical works, the instantaneous response of the electron to the librational motions of surrounding water molecules constitutes the principal mode of motion. The diffusive mechanism can be understood within the traditional framework of transfer diffusion processes, where the diffusive step is akin to the exchange of an extramolecular electron between neighboring water molecules. This is a second-order process with a computed rate constant of 5.0 ps -1 at 298 K. In agreement with experiment the electron diffusion exhibits Arrhenius behavior over the temperature range of 298-400 K. We compute an activation energy of 8.9 kJ mol -1 . Through analysis of Arrhenius plots and the application of a simple random walk model it is demonstrated that the computed rate constant for exchange of an excess electron is indeed the phenomenological rate constant associated with the diffusive process

  8. Do electronic health records affect the patient-psychiatrist relationship? A before & after study of psychiatric outpatients

    Directory of Open Access Journals (Sweden)

    Schuyler Mark

    2010-01-01

    Full Text Available Abstract Background A growing body of literature shows that patients accept the use of computers in clinical care. Nonetheless, studies have shown that computers unequivocally change both verbal and non-verbal communication style and increase patients' concerns about the privacy of their records. We found no studies which evaluated the use of Electronic Health Records (EHRs specifically on psychiatric patient satisfaction, nor any that took place exclusively in a psychiatric treatment setting. Due to the special reliance on communication for psychiatric diagnosis and evaluation, and the emphasis on confidentiality of psychiatric records, the results of previous studies may not apply equally to psychiatric patients. Method We examined the association between EHR use and changes to the patient-psychiatrist relationship. A patient satisfaction survey was administered to psychiatric patient volunteers prior to and following implementation of an EHR. All subjects were adult outpatients with chronic mental illness. Results Survey responses were grouped into categories of "Overall," "Technical," "Interpersonal," "Communication & Education,," "Time," "Confidentiality," "Anxiety," and "Computer Use." Multiple, unpaired, two-tailed t-tests comparing pre- and post-implementation groups showed no significant differences (at the 0.05 level to any questionnaire category for all subjects combined or when subjects were stratified by primary diagnosis category. Conclusions While many barriers to the adoption of electronic health records do exist, concerns about disruption to the patient-psychiatrist relationship need not be a prominent focus. Attention to communication style, interpersonal manner, and computer proficiency may help maintain the quality of the patient-psychiatrist relationship following EHR implementation.

  9. Computer-automated tuning of semiconductor double quantum dots into the single-electron regime

    Energy Technology Data Exchange (ETDEWEB)

    Baart, T. A.; Vandersypen, L. M. K. [QuTech, Delft University of Technology, P.O. Box 5046, 2600 GA Delft (Netherlands); Kavli Institute of Nanoscience, Delft University of Technology, P.O. Box 5046, 2600 GA Delft (Netherlands); Eendebak, P. T. [QuTech, Delft University of Technology, P.O. Box 5046, 2600 GA Delft (Netherlands); Netherlands Organisation for Applied Scientific Research (TNO), P.O. Box 155, 2600 AD Delft (Netherlands); Reichl, C.; Wegscheider, W. [Solid State Physics Laboratory, ETH Zürich, 8093 Zürich (Switzerland)

    2016-05-23

    We report the computer-automated tuning of gate-defined semiconductor double quantum dots in GaAs heterostructures. We benchmark the algorithm by creating three double quantum dots inside a linear array of four quantum dots. The algorithm sets the correct gate voltages for all the gates to tune the double quantum dots into the single-electron regime. The algorithm only requires (1) prior knowledge of the gate design and (2) the pinch-off value of the single gate T that is shared by all the quantum dots. This work significantly alleviates the user effort required to tune multiple quantum dot devices.

  10. A computer-controlled electronic system for the ultrasonic NDT of components for nuclear power stations

    International Nuclear Information System (INIS)

    Rehrmann, M.; Harbecke, D.

    1987-01-01

    The paper describes an automatic ultrasonic testing system combined with a computer-controlled electronics system, called IMPULS I, for the non-destructive testing of components of nuclear reactors. The system can be used for both in-service inspection and for inspection during the manufacturing process. IMPUL I has more functions and less components than conventional ultrasonic systems, and the system gives good reproducible test results and is easy to operate. (U.K.)

  11. NATO Advanced Study Institute on Relativistic and Electron Correlation Effects in Molecules and Solids

    CERN Document Server

    1994-01-01

    The NATO Advanced Study Institute (ASI) on "R@lativistic and Electron Correlation Effects in Molecules and Solids", co-sponsored by Simon Fraser University (SFU) and the Natural Sciences and Engineering Research Council of Canada (NSERC) was held Aug 10- 21, 1992 at the University of British Columbia (UBC), Vancouver, Canada. A total of 90 lecturers and students with backgrounds in Chemistry, Physics, Mathematics and various interdisciplinary subjects attended the ASI. In my proposal submitted to NATO for financial support for this ASI, I pointed out that a NATO ASI on the effects of relativity in many-electron systems was held ten years ago, [See G.L. Malli, (ed) Relativistic Effects in Atoms, Molecules and Solids, Plenum Press, Vol B87, New York, 1983]. Moreover, at a NATO Advanced Research Workshop (ARW) on advanced methods for molecular electronic structure "an assessment of state-of­ the-art of Electron Correlation ... " was carried out [see C.E. Dykstra, (ed), Advanced Theories and Computational Approa...

  12. Design Principles for the Atomic and Electronic Structure of Halide Perovskite Photovoltaic Materials: Insights from Computation.

    Science.gov (United States)

    Berger, Robert F

    2018-02-09

    In the current decade, perovskite solar cell research has emerged as a remarkably active, promising, and rapidly developing field. Alongside breakthroughs in synthesis and device engineering, halide perovskite photovoltaic materials have been the subject of predictive and explanatory computational work. In this Minireview, we focus on a subset of this computation: density functional theory (DFT)-based work highlighting the ways in which the electronic structure and band gap of this class of materials can be tuned via changes in atomic structure. We distill this body of computational literature into a set of underlying design principles for the band gap engineering of these materials, and rationalize these principles from the viewpoint of band-edge orbital character. We hope that this perspective provides guidance and insight toward the rational design and continued improvement of perovskite photovoltaics. © 2018 Wiley-VCH Verlag GmbH & Co. KGaA, Weinheim.

  13. ANTHEM: a two-dimensional multicomponent self-consistent hydro-electron transport code for laser-matter interaction studies

    International Nuclear Information System (INIS)

    Mason, R.J.

    1982-01-01

    The ANTHEM code for the study of CO 2 -laser-generated transport is outlined. ANTHEM treats the background plasma as coupled Eulerian thermal and ion fluids, and the suprathermal electrons as either a third fluid or a body of evolving collisional PIC particles. The electrons scatter off the ions; the suprathermals drag against the thermal background. Self-consistent E- and B-fields are computed by the Implicit Moment Method. The current status of the code is described. Typical output from ANTHEM is discussed with special application to Augmented-Return-Current CO 2 -laser-driven targets

  14. Computer experiments on the imaging of the (111) split crowdion interstitial in tungsten by transmission electron microscopy

    Energy Technology Data Exchange (ETDEWEB)

    Krakow, W [Xerox Corp., Rochester, N.Y. (USA)

    1978-06-01

    Computer simulated dark-field electron micrographs at atomic resolutions have been generated by calculating the diffuse elastic scattering distribution of short range order objects with the important point being that images are formed from regions of reciprocal space that do not contain Bragg reflections of the perfect crystal. Interpretation of these images in terms of atom positions and atom correlations becomes straightforward and it is a simple matter to distinguish between real structural information and image artifacts produced by the phase contrast mechanism in the electron optical imaging process. In this paper images were calculated under a variety of microscope conditions for a (111) split crowdion interstitial in tungsten which included up to 182 atoms of the surrounding strain field. The effect of specimen orientation, microscope objective lens defocus and the contribution of atoms lying in different shells around the defect have been considered. To aid in image interpretation accompanying diffraction patterns have been computed for different specimen orientations which show either the perfect crystal Bragg diffraction pattern or the diffuse scattering distribution produced by the crowdion defect.

  15. Electronic and optical properties of AgAlO_2: A first-principles study

    International Nuclear Information System (INIS)

    Bhamu, K.C.; Priolkar, K.R.

    2017-01-01

    In this paper, we present electronic and optical properties of silver-based delafossite compound AgAlO_2 (AAO). For the electronic properties, we have computed band structure and density of states. The origin of band structure is elucidated in terms of density of states. A significant contribution in band structure comes from Ag-4d and O-2p states around the Fermi level. The estimated band gap shows the indirect semiconducting nature of AAO having the band gap value of 2.34 eV. For the optical properties, we have calculated frequency dependent dielectric functions. The peaks in the imaginary component of dielectric function are explained by electronic transitions in the dispersion relation. Our computed results are in agreement with those available in the literature. The wide band gap and hence transparency for the UV and visible incident light photons makes AAO a precious material for transparent electronics. - Highlights: • Applied different-different types of exchange-correlations and potentials. • Becke–Johnson with Hubbard potential (BJ + U) is better for 2H-AgAlO_2. • Band gap is in reasonable agreement with experimentally reported. • Origin of energy bands is elucidated in terms of density of states. • 2H-AgAlO_2 is a promising candidate for transparent electronics.

  16. Nanoscale RRAM-based synaptic electronics: toward a neuromorphic computing device.

    Science.gov (United States)

    Park, Sangsu; Noh, Jinwoo; Choo, Myung-Lae; Sheri, Ahmad Muqeem; Chang, Man; Kim, Young-Bae; Kim, Chang Jung; Jeon, Moongu; Lee, Byung-Geun; Lee, Byoung Hun; Hwang, Hyunsang

    2013-09-27

    Efforts to develop scalable learning algorithms for implementation of networks of spiking neurons in silicon have been hindered by the considerable footprints of learning circuits, which grow as the number of synapses increases. Recent developments in nanotechnologies provide an extremely compact device with low-power consumption.In particular, nanoscale resistive switching devices (resistive random-access memory (RRAM)) are regarded as a promising solution for implementation of biological synapses due to their nanoscale dimensions, capacity to store multiple bits and the low energy required to operate distinct states. In this paper, we report the fabrication, modeling and implementation of nanoscale RRAM with multi-level storage capability for an electronic synapse device. In addition, we first experimentally demonstrate the learning capabilities and predictable performance by a neuromorphic circuit composed of a nanoscale 1 kbit RRAM cross-point array of synapses and complementary metal-oxide-semiconductor neuron circuits. These developments open up possibilities for the development of ubiquitous ultra-dense, ultra-low-power cognitive computers.

  17. Nanoscale RRAM-based synaptic electronics: toward a neuromorphic computing device

    International Nuclear Information System (INIS)

    Park, Sangsu; Noh, Jinwoo; Choo, Myung-lae; Sheri, Ahmad Muqeem; Jeon, Moongu; Lee, Byung-Geun; Lee, Byoung Hun; Chang, Man; Kim, Young-Bae; Kim, Chang Jung; Hwang, Hyunsang

    2013-01-01

    Efforts to develop scalable learning algorithms for implementation of networks of spiking neurons in silicon have been hindered by the considerable footprints of learning circuits, which grow as the number of synapses increases. Recent developments in nanotechnologies provide an extremely compact device with low-power consumption. In particular, nanoscale resistive switching devices (resistive random-access memory (RRAM)) are regarded as a promising solution for implementation of biological synapses due to their nanoscale dimensions, capacity to store multiple bits and the low energy required to operate distinct states. In this paper, we report the fabrication, modeling and implementation of nanoscale RRAM with multi-level storage capability for an electronic synapse device. In addition, we first experimentally demonstrate the learning capabilities and predictable performance by a neuromorphic circuit composed of a nanoscale 1 kbit RRAM cross-point array of synapses and complementary metal–oxide–semiconductor neuron circuits. These developments open up possibilities for the development of ubiquitous ultra-dense, ultra-low-power cognitive computers. (paper)

  18. Modulation of Donor-Acceptor Distance in a Series of Carbazole Push-Pull Dyes; A Spectroscopic and Computational Study

    Directory of Open Access Journals (Sweden)

    Joshua J. Sutton

    2018-02-01

    Full Text Available A series of eight carbazole-cyanoacrylate based donor-acceptor dyes were studied. Within the series the influence of modifying the thiophene bridge, linking donor and acceptor and a change in the nature of the acceptor, from acid to ester, was explored. In this joint experimental and computational study we have used electronic absorbance and emission spectroscopies, Raman spectroscopy and computational modeling (density functional theory. From these studies it was found that extending the bridge length allowed the lowest energy transition to be systematically red shifted by 0.12 eV, allowing for limited tuning of the absorption of dyes using this structural motif. Using the aforementioned techniques we demonstrate that this transition is charge transfer in nature. Furthermore, the extent of charge transfer between donor and acceptor decreases with increasing bridge length and the bridge plays a smaller role in electronically mixing with the acceptor as it is extended.

  19. Characterization of electronics devices for computed tomography dosimetry

    International Nuclear Information System (INIS)

    Paschoal, Cinthia Marques Magalhaes

    2012-01-01

    Computed tomography (CT) is an examination of high diagnostic capability that delivers high doses of radiation compared with other diagnostic radiological examinations. The current CT dosimetry is mainly made by using a 100 mm long ionization chamber. However, it was verified that this extension, which is intended to collect ali scattered radiation of the single slice dose profile in CT, is not enough. An alternative dosimetry has been suggested by translating smaller detectors. In this work, commercial electronics devices of small dimensions were characterized for CT dosimetry. The project can be divided in five parts: a) pre-selection of devices; b) electrical characterization of selected devices; e) dosimetric characterization in Iaboratory, using radiation qualities specific to CT, and in a tomograph; d) evaluation of the dose profile in CT scanner (free in air and in head and body dosimetric phantom); e) evaluation of the new MSAD detector in a tomograph. The selected devices were OP520 and OP521 phototransistors and BPW34FS photodiode. Before the dosimetric characterization, three configurations of detectors, with 4, 2 and 1 OP520 phototransistor working as a single detector, were evaluated and the configuration with only one device was the most adequate. Hence, the following tests, for all devices, were made using the configuration with only one device. The tests of dosimetric characterization in laboratory and in a tomograph were: energy dependence, response as a function of air kerma (laboratory) and CTDI 100 (scanner), sensitivity variation and angular dependence. In both characterizations, the devices showed some energy dependence, indicating the need of correction factors depending on the beam energy; their response was linear with the air kerma and the CTDI 100 ; the OP520 phototransistor showed the largest variation in sensitivity with the irradiation and the photodiode was the most stable; the angular dependence was significant in the laboratory and

  20. Practical electronics handbook

    CERN Document Server

    Sinclair, Ian R

    2013-01-01

    Practical Electronics Handbook, Third Edition provides the frequently used and highly applicable principles of electronics and electronic circuits.The book contains relevant information in electronics. The topics discussed in the text include passive and active discrete components; linear and digital I.C.s; microprocessors and microprocessor systems; digital-analogue conversions; computer aids in electronics design; and electronic hardware components.Electronic circuit constructors, service engineers, electronic design engineers, and anyone with an interest in electronics will find the book ve

  1. Method for linking a media work to perform an action, involves linking an electronic media work with a reference electronic media work identifier associated with a reference electronic media work using an approximate neighbor search

    DEFF Research Database (Denmark)

    2016-01-01

    A computer-implemented method including the steps of: receiving, by a computer system including at least one computer, a media work uploaded from a first electronic device; receiving, by the computer system from a second electronic device, a tag associated with the media work having a media work...... identifier; storing, by the computer system, the media work identifier and the associated tag; obtaining, by the computer system from a third electronic device, a query related to the associated tag; correlating, by the computer system, the query with associated information related to an action...... to be performed; and providing, from the computer system to the third electronic device, the associated information to be used in performing the action....

  2. A Computer-Based, Interactive Videodisc Job Aid and Expert System for Electron Beam Lithography Integration and Diagnostic Procedures.

    Science.gov (United States)

    Stevenson, Kimberly

    This master's thesis describes the development of an expert system and interactive videodisc computer-based instructional job aid used for assisting in the integration of electron beam lithography devices. Comparable to all comprehensive training, expert system and job aid development require a criterion-referenced systems approach treatment to…

  3. Enabling Customization through Web Development: An Iterative Study of the Dell Computer Corporation Website

    Science.gov (United States)

    Liu, Chang; Mackie, Brian G.

    2008-01-01

    Throughout the last decade, companies have increased their investment in electronic commerce (EC) by developing and implementing Web-based applications on the Internet. This paper describes a class project to develop a customized computer website which is similar to Dell Computer Corporation's (Dell) website. The objective of this project is to…

  4. Cross-sectional study of use of electronic media by secondary school students in Bangkok, Thailand.

    Science.gov (United States)

    Kiatrungrit, Komsan; Hongsanguansri, Sirichai

    2014-08-01

    There is increasing concern about the negative psychological effects of excessive use of various electronic media by adolescents but the monitoring of these behaviors in low- and middle-income countries has some methodological flaws. Assess the use of all types of electronic media among secondary school students in Bangkok, Thailand. A stratified random sample of students from four schools in Bangkok completed a modified version of a questionnaire used in a major study in the United States. Among the 768 participants, 443 (57.7%) were female and 325 (42.3%) were male; their mean (sd) age was 15.4 (1.5) years. Almost all respondents had easy access to multiple types of electronic media; 94% had mobile phones, 77% had a television in their bedroom, and 47% had internet access in their bedroom. Over the prior day 39% had watched television shows or movies for more than 3 hours, 28% spent more than 3 hours on social networking sites, 25% listened to music for more than 3 hours, and 18% played computer games for more than 3 hours. Overall, 27% reported using electronic devices for more than 12 hours in the previous day. Only 19% reported parental rules about the use of electronic devices in the home that were regularly enforced. Time engaged in the various activities was not related to parental education or, with the exception of time playing computer games, to students' grade point average. Younger students and male students spent less time than older students and female students using these devices to engage in interactive social activities (e.g., talking on the phone or social networking), while male students spent much more time than female students playing games on the devices. Adolescents spend a substantial part of every single day using different types of electronic devices. Longitudinal studies with precise time logs of device usage and descriptions of the type of content accessed are needed to determine the extent to which these activities have negative (or

  5. First Principles Study of Electronic and Magnetic Structures in Double Perovskites

    Science.gov (United States)

    Ball, Molly

    At present, electronic devices are reaching their storage and processing limit causing a major push to find materials that can be used in the next generation of devices. Double perovskites with A2BB'O 6 stoichiometry form one of the leading classes of materials currently being studied as a potential candidate because of their extremely wide range and tunability of functional properties, along with economic and highly scalable synthesis routes. Having a thorough understanding of their electronic and magnetic structure and their dependence on composition and local structure is the basis for targeted development of novel and optimized double perovskites. While the body of knowledge and rules within the field of materials chemistry has enabled many previous discoveries, recent developments within density functional theory (DFT) allow by now a rather realistic description of the electronic and magnetic properties of materials and especially identification of their origin from geometry and orbital structure. This thesis details computational work based on DFT within several collaborative studies to better understand the electronic and magnetic properties of double perovskites and related materials that show promise for future use in multifunctional devices. First, we will begin with a general introduction to the double perovskite structure, their properties, and the computational methods used to study them. In the next section, we will look at the case of the antiferromagnetic, insulating double perovskite Sr2CoOsO6, where measurements showed that the transition metal ions in the two sublattices undergo magnetic ordering independently of each other, indicating weak magnetic short-range coupling and a dominance of longer-range interactions, which has previously not been observed. Here, we performed DFT calculations to extract the exchange strengths between the ions and explain this unique dominance of the long-range interactions. Then, we will look at studies done on thin

  6. Positive semidefinite tensor factorizations of the two-electron integral matrix for low-scaling ab initio electronic structure.

    Science.gov (United States)

    Hoy, Erik P; Mazziotti, David A

    2015-08-14

    Tensor factorization of the 2-electron integral matrix is a well-known technique for reducing the computational scaling of ab initio electronic structure methods toward that of Hartree-Fock and density functional theories. The simplest factorization that maintains the positive semidefinite character of the 2-electron integral matrix is the Cholesky factorization. In this paper, we introduce a family of positive semidefinite factorizations that generalize the Cholesky factorization. Using an implementation of the factorization within the parametric 2-RDM method [D. A. Mazziotti, Phys. Rev. Lett. 101, 253002 (2008)], we study several inorganic molecules, alkane chains, and potential energy curves and find that this generalized factorization retains the accuracy and size extensivity of the Cholesky factorization, even in the presence of multi-reference correlation. The generalized family of positive semidefinite factorizations has potential applications to low-scaling ab initio electronic structure methods that treat electron correlation with a computational cost approaching that of the Hartree-Fock method or density functional theory.

  7. Positive semidefinite tensor factorizations of the two-electron integral matrix for low-scaling ab initio electronic structure

    Energy Technology Data Exchange (ETDEWEB)

    Hoy, Erik P.; Mazziotti, David A., E-mail: damazz@uchicago.edu [Department of Chemistry and The James Franck Institute, The University of Chicago, Chicago, Illinois 60637 (United States)

    2015-08-14

    Tensor factorization of the 2-electron integral matrix is a well-known technique for reducing the computational scaling of ab initio electronic structure methods toward that of Hartree-Fock and density functional theories. The simplest factorization that maintains the positive semidefinite character of the 2-electron integral matrix is the Cholesky factorization. In this paper, we introduce a family of positive semidefinite factorizations that generalize the Cholesky factorization. Using an implementation of the factorization within the parametric 2-RDM method [D. A. Mazziotti, Phys. Rev. Lett. 101, 253002 (2008)], we study several inorganic molecules, alkane chains, and potential energy curves and find that this generalized factorization retains the accuracy and size extensivity of the Cholesky factorization, even in the presence of multi-reference correlation. The generalized family of positive semidefinite factorizations has potential applications to low-scaling ab initio electronic structure methods that treat electron correlation with a computational cost approaching that of the Hartree-Fock method or density functional theory.

  8. Electron optical characteristics of a concave electrostatic electron mirror for a scanning electron microscope

    International Nuclear Information System (INIS)

    Hamarat, R.T.; Witzani, J.; Hoerl, E.M.

    1984-08-01

    Numerical computer calculations are used to explore the design characteristics of a concave electrostatic electron mirror for a mirror attachment for a conventional scanning electron microscope or an instrument designed totally as a scanning electron mirror microscope. The electron paths of a number of set-ups are calculated and drawn graphically in order to find the optimum shape and dimensions of the mirror geometry. This optimum configuration turns out to be the transition configuration between two cases of electron path deflection, towards the optical axis of the system and away from it. (Author)

  9. Analytical Study of Usage of Electronic Information Resources at Pharmacopoeial Libraries in India

    Directory of Open Access Journals (Sweden)

    Sunil Tyagi

    2014-02-01

    Full Text Available The objective of this study is to know the rate and purpose of the use of e-resource by the scientists at pharmacopoeial libraries in India. Among other things, this study examined the preferences of the scientists toward printed books and journals, electronic information resources, and pattern of using e-resources. Non-probability sampling specially accidental and purposive technique was applied in the collection of primary data through administration of user questionnaire. The sample respondents chosen for the study consists of principle scientific officer, senior scientific officer, scientific officer, and scientific assistant of different division of the laboratories, namely, research and development, pharmaceutical chemistry, pharmacovigilance, pharmacology, pharmacogonosy, and microbiology. The findings of the study reveal the personal experiences and perceptions they have had on practice and research activity using e-resource. The major findings indicate that of the total anticipated participants, 78% indicated that they perceived the ability to use computer for electronic information resources. The data analysis shows that all the scientists belonging to the pharmacopoeial libraries used electronic information resources to address issues relating to drug indexes and compendia, monographs, drugs obtained through online databases, e-journals, and the Internet sources—especially polices by regulatory agencies, contacts, drug promotional literature, and standards.

  10. Meeting the security requirements of electronic medical records in the ERA of high-speed computing.

    Science.gov (United States)

    Alanazi, H O; Zaidan, A A; Zaidan, B B; Kiah, M L Mat; Al-Bakri, S H

    2015-01-01

    This study has two objectives. First, it aims to develop a system with a highly secured approach to transmitting electronic medical records (EMRs), and second, it aims to identify entities that transmit private patient information without permission. The NTRU and the Advanced Encryption Standard (AES) cryptosystems are secured encryption methods. The AES is a tested technology that has already been utilized in several systems to secure sensitive data. The United States government has been using AES since June 2003 to protect sensitive and essential information. Meanwhile, NTRU protects sensitive data against attacks through the use of quantum computers, which can break the RSA cryptosystem and elliptic curve cryptography algorithms. A hybrid of AES and NTRU is developed in this work to improve EMR security. The proposed hybrid cryptography technique is implemented to secure the data transmission process of EMRs. The proposed security solution can provide protection for over 40 years and is resistant to quantum computers. Moreover, the technique provides the necessary evidence required by law to identify disclosure or misuse of patient records. The proposed solution can effectively secure EMR transmission and protect patient rights. It also identifies the source responsible for disclosing confidential patient records. The proposed hybrid technique for securing data managed by institutional websites must be improved in the future.

  11. Copper-Catalysed Aminoboration of Vinylarenes with Hydroxylamine Esters-A Computational Mechanistic Study.

    Science.gov (United States)

    Tobisch, Sven

    2017-12-14

    An in-depth computational probe of the copper-mediated formal aminoboration of β-alkylstyrenes with bis(pinacolato)diboron B 2 pin 2 and an archetype hydroxylamine ester by a dppbz-ligated {P^P}Cu I boryl catalyst (dppbz≡{P^P}≡1,2-bis(diphenylphosphino)benzene) is presented. This first comprehensive computational study of the copper-mediated formal aminoboration utilising an electrophilic strategy has identified the most accessible pathway for productive catalysis. The mechanistic picture derived from smooth energy profiles acquired by employing a reliable computational protocol applied to a realistic catalyst model conforms to all available experimental data. The high degree of regio- and stereoselectivity achieved in syn-borylcupration and Umpolung electrophilic amination is instrumental to the exclusive generation of the (syn)-β-aminoalkylborane product. On the one hand, syn-borylcupration furnishes exclusively β-borylalkylcopper nucleophile upon boryl addition onto the vinylarene β-carbon. Its subsequent approach by the hydroxylamine electrophile to deliver the product with the release of {P^P}Cu I benzoate favours a stepwise stereoretentive S N 2-type oxidative addition/N-C bond-forming reductive elimination sequence. The copper benzoate species represents the catalyst resting state, and its transformation into the catalytically active borylcopper species upon salt metathesis with Li(OtBu) base and transmetallation with B 2 pin 2 is turnover limiting. Electronically modified β-alkylstyrenes featuring a para-CF 3 substituted phenyl ring render the borylcupration faster, and more electron-rich hydroxylamine agents decelerate the electrophilic amination. © 2017 Wiley-VCH Verlag GmbH & Co. KGaA, Weinheim.

  12. An R-matrix study of electron induced processes in BF3 plasma

    Science.gov (United States)

    Gupta, Dhanoj; Chakrabarti, Kalyan; Yoon, Jung-Sik; Song, Mi-Young

    2017-12-01

    An R-matrix formalism is used to study electron collision with the BF3 molecule using Quantemol-N, a computational system for electron molecule collisions which uses the molecular R-matrix method. Several target models are tested for BF3 in its equilibrium geometry, and the results are presented for the best model. Scattering calculations are then performed to yield resonance parameters, elastic, differential, excitation, and momentum transfer cross sections. The results for all the cross sections are compared with the experimental and theoretical data, and a good agreement is obtained. The resonances have been detected at 3.79 and 13.58 eV, with the ionization threshold being 15.7 eV. We have also estimated the absolute dissociative electron attachment (DEA) cross section for the F- ion production from BF3, which is a maiden attempt. The peak of the DEA is at around 13.5 eV, which is well supported by the resonance detected at 13.58 eV. The cross sections reported here find a variety of applications in the plasma technology.

  13. Identifying a Computer Forensics Expert: A Study to Measure the Characteristics of Forensic Computer Examiners

    Directory of Open Access Journals (Sweden)

    Gregory H. Carlton

    2010-03-01

    Full Text Available Normal 0 false false false EN-US X-NONE X-NONE MicrosoftInternetExplorer4 The usage of digital evidence from electronic devices has been rapidly expanding within litigation, and along with this increased usage, the reliance upon forensic computer examiners to acquire, analyze, and report upon this evidence is also rapidly growing. This growing demand for forensic computer examiners raises questions concerning the selection of individuals qualified to perform this work. While courts have mechanisms for qualifying witnesses that provide testimony based on scientific data, such as digital data, the qualifying criteria covers a wide variety of characteristics including, education, experience, training, professional certifications, or other special skills. In this study, we compare task performance responses from forensic computer examiners with an expert review panel and measure the relationship with the characteristics of the examiners to their quality responses. The results of this analysis provide insight into identifying forensic computer examiners that provide high-quality responses. /* Style Definitions */ table.MsoNormalTable {mso-style-name:"Table Normal"; mso-tstyle-rowband-size:0; mso-tstyle-colband-size:0; mso-style-noshow:yes; mso-style-priority:99; mso-style-qformat:yes; mso-style-parent:""; mso-padding-alt:0in 5.4pt 0in 5.4pt; mso-para-margin:0in; mso-para-margin-bottom:.0001pt; mso-pagination:widow-orphan; font-size:11.0pt; font-family:"Calibri","sans-serif"; mso-ascii-font-family:Calibri; mso-ascii-theme-font:minor-latin; mso-fareast-font-family:"Times New Roman"; mso-fareast-theme-font:minor-fareast; mso-hansi-font-family:Calibri; mso-hansi-theme-font:minor-latin; mso-bidi-font-family:"Times New Roman"; mso-bidi-theme-font:minor-bidi;}

  14. Efficient Computation of Coherent Synchrotron Radiation Taking into Account 6D Phase Space Distribution of Emitting Electrons

    International Nuclear Information System (INIS)

    Chubar, O.; Couprie, M.-E.

    2007-01-01

    CPU-efficient method for calculation of the frequency domain electric field of Coherent Synchrotron Radiation (CSR) taking into account 6D phase space distribution of electrons in a bunch is proposed. As an application example, calculation results of the CSR emitted by an electron bunch with small longitudinal and large transverse sizes are presented. Such situation can be realized in storage rings or ERLs by transverse deflection of the electron bunches in special crab-type RF cavities, i.e. using the technique proposed for the generation of femtosecond X-ray pulses (A. Zholents et. al., 1999). The computation, performed for the parameters of the SOLEIL storage ring, shows that if the transverse size of electron bunch is larger than the diffraction limit for single-electron SR at a given wavelength -- this affects the angular distribution of the CSR at this wavelength and reduces the coherent flux. Nevertheless, for transverse bunch dimensions up to several millimeters and a longitudinal bunch size smaller than hundred micrometers, the resulting CSR flux in the far infrared spectral range is still many orders of magnitude higher than the flux of incoherent SR, and therefore can be considered for practical use

  15. Analog computing

    CERN Document Server

    Ulmann, Bernd

    2013-01-01

    This book is a comprehensive introduction to analog computing. As most textbooks about this powerful computing paradigm date back to the 1960s and 1970s, it fills a void and forges a bridge from the early days of analog computing to future applications. The idea of analog computing is not new. In fact, this computing paradigm is nearly forgotten, although it offers a path to both high-speed and low-power computing, which are in even more demand now than they were back in the heyday of electronic analog computers.

  16. Dose field simulation for products irradiated by electron beams: formulation of the problem and its step by step solution with EGS4 computer code

    International Nuclear Information System (INIS)

    Rakhno, I.L.; Roginets, L.P.

    1999-01-01

    When performing radiation treatment of products using an electron beam much time and money should be spent for numerous measurements to make optimal choice of treatment mode. Direct radiation treatment simulation by means of the EGS4 computer code fails to describe such measurement results correctly. In the paper a multi-step radiation treatment planning procedure is suggested which consists in fitting the EGS4 simulation results to reference measurement results, and using the fitted electron beam parameters and other ones in subsequent computer simulations. It is shown that the fitting procedure should be performed separately for each material or product type. The procedure suggested allows to replace measurements by computer simulations and therefore reduces significantly time and money required for such measurements. (author)

  17. Study of an integrated electronic monitor for neutron fields

    Energy Technology Data Exchange (ETDEWEB)

    Barelaud, B.; Nexon-Mokhtari, F.; Barrau, C.; Decossas, J.L.; Vareille, J.C. [Limoges Univ., 87 (France); Sarrabayrouse, G.J. [CNRS, 31 - Toulouse (France)

    1995-12-31

    The majority of the individual neutron monitors measure incorrectly in a certain energy range (10 keV-500 keV). For electronic devices, this problem is due to their high {gamma} sensitivity. To solve this problem a microelectronic detector design for neutron spectrometry is now being studied at LEPOFI. It is based on the measurement of the total energy which is deposited by {sup 6}Li (n, {alpha}) {sup 3}H or {sup 10}B (n {alpha}) {sup 7}Li reactions in silicon detectors. A new electronic sensor - for example a boron or lithium sandwich device -has been developed in collaboration with LAAS. Specific techniques for silicon sensor coating with boron have been developed and are briefly presented. The response of the detector has been computed using a model and a code developed at LEPOFI. Several parameters have been taken into account in the calculations: the type of layer, its thickness, the characteristics of the detector. The results of these simulations are discussed and calculated pulse height distributions for various designs are presented. The present status of the investigation only concerns thermal neutrons. (author).

  18. Concepts and techniques: Active electronics and computers in safety-critical accelerator operation

    International Nuclear Information System (INIS)

    Frankel, R.S.

    1995-01-01

    The Relativistic Heavy Ion Collider (RHIC) under construction at Brookhaven National Laboratory, requires an extensive Access Control System to protect personnel from Radiation, Oxygen Deficiency and Electrical hazards. In addition, the complicated nature of operation of the Collider as part of a complex of other Accelerators necessitates the use of active electronic measurement circuitry to ensure compliance with established Operational Safety Limits. Solutions were devised which permit the use of modern computer and interconnections technology for Safety-Critical applications, while preserving and enhancing, tried and proven protection methods. In addition a set of Guidelines, regarding required performance for Accelerator Safety Systems and a Handbook of design criteria and rules were developed to assist future system designers and to provide a framework for internal review and regulation

  19. Concepts and techniques: Active electronics and computers in safety-critical accelerator operation

    Energy Technology Data Exchange (ETDEWEB)

    Frankel, R.S.

    1995-12-31

    The Relativistic Heavy Ion Collider (RHIC) under construction at Brookhaven National Laboratory, requires an extensive Access Control System to protect personnel from Radiation, Oxygen Deficiency and Electrical hazards. In addition, the complicated nature of operation of the Collider as part of a complex of other Accelerators necessitates the use of active electronic measurement circuitry to ensure compliance with established Operational Safety Limits. Solutions were devised which permit the use of modern computer and interconnections technology for Safety-Critical applications, while preserving and enhancing, tried and proven protection methods. In addition a set of Guidelines, regarding required performance for Accelerator Safety Systems and a Handbook of design criteria and rules were developed to assist future system designers and to provide a framework for internal review and regulation.

  20. Travail, transparency and trust : a case study of computer-supported collaborative supply chain planning in high-tech electronics

    NARCIS (Netherlands)

    Akkermans, H.A.; Bogerd, P.; van Doremalen, J.B.M.

    2004-01-01

    Describes a case study of supply chain collaboration facilitated by a decision support environment in a high-tech electronics supply chain with multiple independent companies. In a business process called collaborative planning, representatives from these companies jointly take decisions regarding

  1. Feasibility and acceptance of electronic quality of life assessment in general practice: an implementation study

    Directory of Open Access Journals (Sweden)

    Kochen Michael M

    2009-06-01

    Full Text Available Abstract Background Patients' health related quality of life (HRQoL has rarely been systematically monitored in general practice. Electronic tools and practice training might facilitate the routine application of HRQoL questionnaires. Thorough piloting of innovative procedures is strongly recommended before the conduction of large-scale studies. Therefore, we aimed to assess i the feasibility and acceptance of HRQoL assessment using tablet computers in general practice, ii the perceived practical utility of HRQoL results and iii to identify possible barriers hindering wider application of this approach. Methods Two HRQoL questionnaires (St. George's Respiratory Questionnaire SGRQ and EORTC QLQ-C30 were electronically presented on portable tablet computers. Wireless network (WLAN integration into practice computer systems of 14 German general practices with varying infrastructure allowed automatic data exchange and the generation of a printout or a PDF file. General practitioners (GPs and practice assistants were trained in a 1-hour course, after which they could invite patients with chronic diseases to fill in the electronic questionnaire during their waiting time. We surveyed patients, practice assistants and GPs regarding their acceptance of this tool in semi-structured telephone interviews. The number of assessments, HRQoL results and interview responses were analysed using quantitative and qualitative methods. Results Over the course of 1 year, 523 patients filled in the electronic questionnaires (1–5 times; 664 total assessments. On average, results showed specific HRQoL impairments, e.g. with respect to fatigue, pain and sleep disturbances. The number of electronic assessments varied substantially between practices. A total of 280 patients, 27 practice assistants and 17 GPs participated in the telephone interviews. Almost all GPs (16/17 = 94%; 95% CI = 73–99%, most practice assistants (19/27 = 70%; 95% CI = 50–86% and the majority of

  2. Electronic Commerce

    OpenAIRE

    Slavko Đerić

    2016-01-01

    Electronic commerce can be defined in different ways. Any definition helps to understand and explain that concept as better as possible.. Electronic commerce is a set of procedures and technologies that automate the tasks of financial transactions using electronic means. Also, according to some authors, electronic commerce is defined as a new concept, which is being developed and which includes process of buying and selling or exchanging products, services or information via computer networks...

  3. Approximation for discrete Fourier transform and application in study of three-dimensional interacting electron gas.

    Science.gov (United States)

    Yan, Xin-Zhong

    2011-07-01

    The discrete Fourier transform is approximated by summing over part of the terms with corresponding weights. The approximation reduces significantly the requirement for computer memory storage and enhances the numerical computation efficiency with several orders without losing accuracy. As an example, we apply the algorithm to study the three-dimensional interacting electron gas under the renormalized-ring-diagram approximation where the Green's function needs to be self-consistently solved. We present the results for the chemical potential, compressibility, free energy, entropy, and specific heat of the system. The ground-state energy obtained by the present calculation is compared with the existing results of Monte Carlo simulation and random-phase approximation.

  4. Electronic conductivity of solid and liquid (Mg, Fe)O computed from first principles

    Science.gov (United States)

    Holmström, E.; Stixrude, L.; Scipioni, R.; Foster, A. S.

    2018-05-01

    Ferropericlase (Mg, Fe)O is an abundant mineral of Earth's lower mantle and the liquid phase of the material was an important component of the early magma ocean. Using quantum-mechanical, finite-temperature density-functional theory calculations, we compute the electronic component of the electrical and thermal conductivity of (Mg0.75, Fe0.25)O crystal and liquid over a wide range of planetary conditions: 0-200 GPa, 2000-4000 K for the crystal, and 0-300 GPa, 4000-10,000 K for the liquid. We find that the crystal and liquid are semi-metallic over the entire range studied: the crystal has an electrical conductivity exceeding 103 S/m, whereas that of the liquid exceeds 104 S/m. Our results on the crystal are in reasonable agreement with experimental measurements of the electrical conductivity of ferropericlase once we account for the dependence of conductivity on iron content. We find that a harzburgite-dominated mantle with ferropericlase in combination with Al-free bridgmanite agrees well with electromagnetic sounding observations, while a pyrolitic mantle with a ferric-iron rich bridgmanite composition yields a lower mantle that is too conductive. The electronic component of thermal conductivity of ferropericlase with XFe = 0.19 is negligible (accounts for the high conductance that has been proposed to explain anomalies in Earth's nutation. The electrical conductivity of liquid ferropericlase exceeds that of liquid silica by more than an order of magnitude at conditions of a putative basal magma ocean, thus strengthening arguments that the basal magma ocean could have produced an ancient dynamo.

  5. The study of dynamics of electrons in the presence of large current densities

    International Nuclear Information System (INIS)

    Garcia, G.

    2007-11-01

    The runaway electron effect is considered in different fields: nuclear fusion, or the heating of the solar corona. In this thesis, we are interested in runaway electrons in the ionosphere. We consider the issue of electrons moving through an ionospheric gas of positive ions and neutrals under the influence of a parallel electric field. We develop a kinetic model of collisions including electrons/electrons, electrons/ions and electrons/neutrals collisions. We use a Fokker-Planck approach to describe binary collisions between charged particles with a long-range interaction. A computational example is given illustrating the approach to equilibrium and the impact of the different terms. Then, a static electric field is applied in a new sample run. In this run, the electrons move in the z direction, parallel to the electric field. The first results show that all the electron distribution functions are non-Maxwellian. Furthermore, runaway electrons can carry a significant part of the total current density up to 20% of the total current density. Nevertheless, we note that the divergence free of the current density is not conserved. We introduce major changes in order to take into account the variation of the different moments of the ion distribution functions. We observe that the electron distribution functions are still non-Maxwellian. Runaway electrons are created and carry the current density. The core distribution stay at rest. As these electrons undergo less collisions, they increase the plasma conductivity. We make a parametric study. We fit the electron distribution function by two Maxwellian. We show that the time to reach the maximal current density is a key point. Thus, when we increase this time, we modify the temperatures. The current density plays a primary role. When the current density increases, all the moments of the distributions increase: electron density and mean velocity of the suprathermal distribution and the electron temperature of the core and

  6. Study of interactions of a electron beam of 10 MeV energy and matter

    International Nuclear Information System (INIS)

    Askri, Boubaker

    2002-01-01

    In this work, we tried to extend the algorithm of the Monte Carlo method to the case of relativistic electrons of energy 10 MeV through the material, after appropriate to the simple case of non-relativistic electrons of energy 20 keV. It was determined the coefficients of reflection, transmission and absorption of electrons through the middle in both cases. As the energy and angular distributions of electrons transmitted. The results show a fairly good precision on the determination of the three coefficients. For the non-relativistic case, it was in 1000 simulations of 1000 lots electrons for gold and aluminum, it has reached an accuracy of about 0.5 pour cent. For the relativistic case, it was 20 lots of simulations for 500 electrons carbon and aluminum. we reached an accuracy of about 2, 5 pour cent determining the coefficients. The energy and angular distributions of electrons transmitted, are close those derived from the program GEANT, taken as a reference and as comparison tool. It hopes to increase the accuracy by increasing the number of lots and the size of each batch of electrons. However, the process took six days to simulate ten miles electrons under normal conditions on the HP9000 machine calculation takes a greatest time of execution for a statistical sample of smaller great. Several criteria are necessary to optimize the study. About improving the theoretical model and the algorithm, and implementation the procedure on a machine more powerful computing. (Author)

  7. Computer-controlled attenuator.

    Science.gov (United States)

    Mitov, D; Grozev, Z

    1991-01-01

    Various possibilities for applying electronic computer-controlled attenuators for the automation of physiological experiments are considered. A detailed description is given of the design of a 4-channel computer-controlled attenuator, in two of the channels of which the output signal can change by a linear step, in the other two channels--by a logarithmic step. This, together with the existence of additional programmable timers, allows to automate a wide range of studies in different spheres of physiology and psychophysics, including vision and hearing.

  8. Carbon nanotube computer.

    Science.gov (United States)

    Shulaker, Max M; Hills, Gage; Patil, Nishant; Wei, Hai; Chen, Hong-Yu; Wong, H-S Philip; Mitra, Subhasish

    2013-09-26

    The miniaturization of electronic devices has been the principal driving force behind the semiconductor industry, and has brought about major improvements in computational power and energy efficiency. Although advances with silicon-based electronics continue to be made, alternative technologies are being explored. Digital circuits based on transistors fabricated from carbon nanotubes (CNTs) have the potential to outperform silicon by improving the energy-delay product, a metric of energy efficiency, by more than an order of magnitude. Hence, CNTs are an exciting complement to existing semiconductor technologies. Owing to substantial fundamental imperfections inherent in CNTs, however, only very basic circuit blocks have been demonstrated. Here we show how these imperfections can be overcome, and demonstrate the first computer built entirely using CNT-based transistors. The CNT computer runs an operating system that is capable of multitasking: as a demonstration, we perform counting and integer-sorting simultaneously. In addition, we implement 20 different instructions from the commercial MIPS instruction set to demonstrate the generality of our CNT computer. This experimental demonstration is the most complex carbon-based electronic system yet realized. It is a considerable advance because CNTs are prominent among a variety of emerging technologies that are being considered for the next generation of highly energy-efficient electronic systems.

  9. Electronics in nuclear science and technology

    International Nuclear Information System (INIS)

    Dastidar, P.R.

    1979-01-01

    Electronics plays a vital role in the field of nuclear research and industry. Nuclear instrumentation and control systems rely heavily on electronics for reliable plant operation and to ensure personnel safety from harmful radiations. Rapid developments in electronics have resulted in the gradual phasing out of pneumatic instruments and replacement by solid-state electronic systems. On-line computers are now being used extensively for centralised monitoring and control of large nuclear plants. The paper covers the following main topics: (i) radiation detection and measurement, (ii) systems for nuclear research and design, (iii) nuclear reactor control and safety systems and (iv) modern trends in reactor control and nuclear instrumentation systems. The methods for radiation detection, ionization chambers, self-powdered detectors and semiconductor detectors are discussed in brief, followed by the description of the electronic systems commonly used in nuclear research, namely the pulse height, multichannel, correlation and fourier analysers. NIM and CAMAC, the electronic system standards used in nuclear laboratories/industries are also outlined. Electronic systems used for nuclear reactor control, safety, reactor core monitoring, failed fuel detection and process control instrumentation, have been described. The application of computers to reactor control, plant data processing, better man-machine interface and the use of multiple computer systems for achieving better reliability have also been discussed. Micro-computer based instrumentation systems, computers in reactor safety and advanced nuclear instrumentation techniques are briefly illustrated. (auth.)

  10. An atomic orbital based real-time time-dependent density functional theory for computing electronic circular dichroism band spectra

    Energy Technology Data Exchange (ETDEWEB)

    Goings, Joshua J.; Li, Xiaosong, E-mail: xsli@uw.edu [Department of Chemistry, University of Washington, Seattle, Washington 98195 (United States)

    2016-06-21

    One of the challenges of interpreting electronic circular dichroism (ECD) band spectra is that different states may have different rotatory strength signs, determined by their absolute configuration. If the states are closely spaced and opposite in sign, observed transitions may be washed out by nearby states, unlike absorption spectra where transitions are always positive additive. To accurately compute ECD bands, it is necessary to compute a large number of excited states, which may be prohibitively costly if one uses the linear-response time-dependent density functional theory (TDDFT) framework. Here we implement a real-time, atomic-orbital based TDDFT method for computing the entire ECD spectrum simultaneously. The method is advantageous for large systems with a high density of states. In contrast to previous implementations based on real-space grids, the method is variational, independent of nuclear orientation, and does not rely on pseudopotential approximations, making it suitable for computation of chiroptical properties well into the X-ray regime.

  11. Electron attachment cross sections obtained from electron attachment spectroscopy

    International Nuclear Information System (INIS)

    Popp, P.; Baumbach, J.I.; Leonhardt, J.W.; Mothes, S.

    1988-01-01

    Electron capture detectors have a high sensitivity for substances with high thermal electron attachment cross sections. The electron attachment spectroscopy makes it possible to change the mean electron energy in such a way that the maximum for dissociative electron attachment is reached. Thus, best operation modes of the detection system as well as significant dependencies of electron attachment coefficients are available. Cross sections for electron attachment as a function of the electron energy are obtained with the knowledge of electron energy distribution functions from Boltzmann equation analysis by a special computer code. A disadvantage of this electron attachment spectroscopy is the superposition of space charge effects due to the decrease of the electron drift velocity with increasing mean electron energy. These influences are discussed. (author)

  12. Electron scattering studies of nitrogen dioxide

    Energy Technology Data Exchange (ETDEWEB)

    Gupta, Dhanoj; Naghma, Rahla [Department of Applied Physics, Indian School of Mines, Dhanbad 826004, Jharkhand (India); Vinodkumar, Minaxi [V. P. and R. P. T. P. Science College, Vallabh Vidyanagar 388120, Gujarat (India); Antony, Bobby, E-mail: bka.ism@gmail.com [Department of Applied Physics, Indian School of Mines, Dhanbad 826004, Jharkhand (India)

    2013-12-15

    Highlights: •Two quantum mechanical models used to find TCS for e-NO{sub 2} from 0.5 to 2000 eV. •R-matrix method at low energies (<15 eV) and SCOP at high energies (16 to 2000 eV). •Besides CS, R-matrix method predicts resonances and possibility of DEA formation. •SCOP formalism is used to find total inelastic and elastic CS at high energies. •Resonances detected at 1.33, 3 and 8.41 eV is associated with O{sup −} anion formation by DEA. -- Abstract: Present work reports total cross sections for e-NO{sub 2} scattering over an extensive range of impact energy from 0.5 eV to 2000 eV, through a composite formalism. The ab initio R-matrix method is employed for calculations up to 15 eV while the spherical complex optical potential formalism is used beyond that energy. The electronic excitation cross sections are computed from ground state X{sup 2}A{sub 1} to seven electronically allowed excited states {sup 2}B{sub 1}, {sup 2}B{sub 2}, {sup 2}A{sub 2}, {sup 4}A{sub 2}, {sup 4}B{sub 2}, {sup 4}A{sub 1}, {sup 4}A{sub 1} and {sup 4}B{sub 1}. The eigenphase diagrams presented here reproduces the resonances identified earlier. The structures detected at 1.33, 3 and 8.41 eV can be associated with the observed O{sup −} anion formation through dissociative electron attachment process.

  13. Electronics, trigger, data acquisition, and computing working group on future B physics experiments

    International Nuclear Information System (INIS)

    Geer, S.

    1993-01-01

    Electronics, trigger, data acquisition, and computing: this is a very broad list of topics. Nevertheless in a modern particle physics experiment one thinks in terms of a data pipeline in which the front end electronics, the trigger and data acquisition, and the offline reconstruction are linked together. In designing any piece of this pipeline it is necessary to understand the bigger picture of the data flow, data rates and volume, and the input rate, output rate, and latencies for each part of the pipeline. All of this needs to be developed with a clear understanding of the requirements imposed by the physics goals of the experiment; the signal efficiencies, background rates, and the amount of recorded information that needs to be propagated through the pipeline to select and analyse the events of interest. The technology needed to meet the demanding high data volume needs of the next round of B physics experiments appears to be available, now or within a couple of years. This seems to be the case for both fixed target and collider B physics experiments. Although there are many differences between the various data pipelines that are being proposed, there are also striking similarities. All experiments have a multi-level trigger scheme (most have levels 1, 2, and 3) where the final level consists of a computing farm that can run offline-type code and reduce the data volume by a factor of a few. Finally, the ability to reconstruct large data volumes offline in a reasonably short time, and making large data volumes available to many physicists for analysis, imposes severe constraints on the foreseen data pipelines, and a significant uncertainty in evaluating the various approaches proposed

  14. Ab-initio study of electronic, magnetic and thermoelectric behaviors of LiV2O4 and LiCr2O4 using modified Becke-Johson (mBJ) potential

    Science.gov (United States)

    Ali, Saima; Rashid, Muhammad; Hassan, M.; Noor, N. A.; Mahmood, Q.; Laref, A.; Haq, Bakhtiar Ul

    2018-05-01

    Owing to the large energy storage capacity and higher working voltage, the spinel oxides LiV2O4 and LiCr2O4, have remained under intense research attention for utilization as electrode materials in lithium-ion batteries. In this study, we explore the half-metallic nature and thermoelectric response in both LiV2O4 and LiCr2O4 spinel oxides using ab-initio density functional theory (DFT) based computations. The ground-state energies of these compounds have been studied at the optimized structural parameters in the ferromagnetic phase. In order to obtain a correct picture of the electronic structure and magnetic properties, the modified Becke-Johnson (mBJ) potential is applied to compute the electronic structures. The half-metallic behavior is confirmed by the spin-polarized electronic band structures and density of state plots. The magnetic nature is elucidated by computing the John-Teller energy, direct and indirect exchange and crystal field splitting energies. Our computations indicate strong hybridization decreasing the V/Cr site magnetic moments and increasing magnetic momenta at the nonmagnetic atomic sites. We also present the computed parameters significant for expressing the thermoelectric response, which are electrical conductivity, thermal conductivity, See-beck coefficient and power factor. The computed properties are of immense interest owing to the potential spintronics and Li-ion battery applications of the studied spinel materials.

  15. Final technical brief / DOE grant DE-FG03-96 ER 62219. Computational study of electron tunneling in proteins

    Energy Technology Data Exchange (ETDEWEB)

    Jeffrey J. Regan

    1999-03-03

    Electron transfer (ET) processes in proteins are characterized by the motion of a single electron between centers of localization (such as the chlorophyll dimer in photosynthetic reaction centers). An electronic donor state D is created by the injection of an electron or by photo-excitation, after which the system makes a radiationless transition to an acceptor state A., resulting in the effective transfer of an electron over several angstroms. The experimental and theoretical understanding of the rate of this process has been the focus of much attention in physics, chemistry and biology.

  16. Modeling of temperature profiles in an environmental transmission electron microscope using computational fluid dynamics

    International Nuclear Information System (INIS)

    Mølgaard Mortensen, Peter; Willum Hansen, Thomas; Birkedal Wagner, Jakob; Degn Jensen, Anker

    2015-01-01

    The temperature and velocity field, pressure distribution, and the temperature variation across the sample region inside an environmental transmission electron microscope (ETEM) have been modeled by means of computational fluid dynamics (CFD). Heating the sample area by a furnace type TEM holder gives rise to temperature gradients over the sample area. Three major mechanisms have been identified with respect to heat transfer in the sample area: radiation from the grid, conduction in the grid, and conduction in the gas. A parameter sensitivity analysis showed that the sample temperature was affected by the conductivity of the gas, the emissivity of the sample grid, and the conductivity of the grid. Ideally the grid should be polished and made from a material with good conductivity, e.g. copper. With hydrogen gas, which has the highest conductivity of the gases studied, the temperature difference over the TEM grid is less than 5 °C, at what must be considered typical conditions, and it is concluded that the conditions on the sample grid in the ETEM can be considered as isothermal during general use. - Highlights: • Computational fluid dynamics used for mapping flow and temperature in ETEM setup. • Temperature gradient across TEM grid in furnace based heating holder very small in ETEM. • Conduction from TEM grid and gas in addition to radiation from TEM grid most important. • Pressure drop in ETEM limited to the pressure limiting apertures

  17. Studies in the electronic structure of matter

    International Nuclear Information System (INIS)

    Swarts, C.A.

    1979-01-01

    Chapter I: Here the results of various theories for the angular distribution of electrons photoemitted from the outermost p-shell of rare gas atoms are compared. The theories compared are (I) the local density theories of Slater (X/sub α/) and of Hohenberg, Kohn and Sham, (II) the pseudopotential method, (III) Hartree-Fock theory as evaluated by Kennedy and Manson, and (IV) Amusia's Random Phase Approximation with Exchange (RPAE). It is shown that the local density theories, although simple, generally fail to produce reliable cross section; the more complicated Hartree-Fock method is no more reliable; the a priori RPAE method is most reliable, but tedious; and the phenomenological pseudopotential method offers a good combination of reliability and simplicity. The muffin-tin approximation, widely used in molecular and condensed matter physics, is examined and found to be adequate. Chapter II: Extended Hueckel theory is applied to GaAs, GaP and to the nitrogen isoelectronic trap in GaAs and GaP. The computed perfect crystal band structures are found to be in reasonable agreement with those computed with empirical pseudopotentials. Nitrogen impurity levels in GaAs and GaP are calculated using a cluster model. Chapter III: By means of model calculations for an independent electron metal, we obtain exact lineshapes for the photon absorption, emission and photoemission spectra of deep core states. We find in each case an X-ray edge anomaly as pedicted by Nozieres and De Dominicis. Sumrules are used as a general check on the calculations and to explain the deviations of the exact theory from the exciton theory away from threshold

  18. Five- and six-electron harmonium atoms: Highly accurate electronic properties and their application to benchmarking of approximate 1-matrix functionals

    Science.gov (United States)

    Cioslowski, Jerzy; Strasburger, Krzysztof

    2018-04-01

    Electronic properties of several states of the five- and six-electron harmonium atoms are obtained from large-scale calculations employing explicitly correlated basis functions. The high accuracy of the computed energies (including their components), natural spinorbitals, and their occupation numbers makes them suitable for testing, calibration, and benchmarking of approximate formalisms of quantum chemistry and solid state physics. In the case of the five-electron species, the availability of the new data for a wide range of the confinement strengths ω allows for confirmation and generalization of the previously reached conclusions concerning the performance of the presently known approximations for the electron-electron repulsion energy in terms of the 1-matrix that are at heart of the density matrix functional theory (DMFT). On the other hand, the properties of the three low-lying states of the six-electron harmonium atom, computed at ω = 500 and ω = 1000, uncover deficiencies of the 1-matrix functionals not revealed by previous studies. In general, the previously published assessment of the present implementations of DMFT being of poor accuracy is found to hold. Extending the present work to harmonically confined systems with even more electrons is most likely counterproductive as the steep increase in computational cost required to maintain sufficient accuracy of the calculated properties is not expected to be matched by the benefits of additional information gathered from the resulting benchmarks.

  19. Interaction of anthraquinone anti-cancer drugs with DNA:Experimental and computational quantum chemical study

    Science.gov (United States)

    Al-Otaibi, Jamelah S.; Teesdale Spittle, Paul; El Gogary, Tarek M.

    2017-01-01

    Anthraquinones form the basis of several anticancer drugs. Anthraquinones anticancer drugs carry out their cytotoxic activities through their interaction with DNA, and inhibition of topoisomerase II activity. Anthraquinones (AQ4 and AQ4H) were synthesized and studied along with 1,4-DAAQ by computational and experimental tools. The purpose of this study is to shade more light on mechanism of interaction between anthraquinone DNA affinic agents and different types of DNA. This study will lead to gain of information useful for drug design and development. Molecular structures were optimized using DFT B3LYP/6-31 + G(d). Depending on intramolecular hydrogen bonding interactions two conformers of AQ4 were detected and computed as 25.667 kcal/mol apart. Molecular reactivity of the anthraquinone compounds was explored using global and condensed descriptors (electrophilicity and Fukui functions). Molecular docking studies for the inhibition of CDK2 and DNA binding were carried out to explore the anti cancer potency of these drugs. NMR and UV-VIS electronic absorption spectra of anthraquinones/DNA were investigated at the physiological pH. The interaction of the three anthraquinones (AQ4, AQ4H and 1,4-DAAQ) were studied with three DNA (calf thymus DNA, (Poly[dA].Poly[dT]) and (Poly[dG].Poly[dC]). NMR study shows a qualitative pattern of drug/DNA interaction in terms of band shift and broadening. UV-VIS electronic absorption spectra were employed to measure the affinity constants of drug/DNA binding using Scatchard analysis.

  20. Ab initio computation of electron affinities of substituted benzalacetophenones (chalcones): a new approach to substituent effects in organic electrochemistry

    International Nuclear Information System (INIS)

    Hicks, Latorya D.; Fry, Albert J.; Kurzweil, Vanessa C.

    2004-01-01

    The electron affinities (EAs) of a training set of 29 monosubstituted benzalacetophenones (chalcones) were computed at the ab initio density functional B3LYP/6-31G * level of theory. The EAs and experimental reduction potentials of the training set are highly linearly correlated (correlation coefficient of 0.969 and standard deviation of 10.8 mV). An additional 72 di-, tri-, and tetrasubstituted chalcones were then synthesized. Their reduction potentials were predicted from computed EAs using the linear correlation derived from the training set. Agreement between the experimental and computed reduction potentials is remarkably good, with a standard deviation of less than 22 mV for this very large set of substances whose potentials extend over a range of almost 700 mV

  1. Gate errors in solid-state quantum-computer architectures

    International Nuclear Information System (INIS)

    Hu Xuedong; Das Sarma, S.

    2002-01-01

    We theoretically consider possible errors in solid-state quantum computation due to the interplay of the complex solid-state environment and gate imperfections. In particular, we study two examples of gate operations in the opposite ends of the gate speed spectrum, an adiabatic gate operation in electron-spin-based quantum dot quantum computation and a sudden gate operation in Cooper-pair-box superconducting quantum computation. We evaluate quantitatively the nonadiabatic operation of a two-qubit gate in a two-electron double quantum dot. We also analyze the nonsudden pulse gate in a Cooper-pair-box-based quantum-computer model. In both cases our numerical results show strong influences of the higher excited states of the system on the gate operation, clearly demonstrating the importance of a detailed understanding of the relevant Hilbert-space structure on the quantum-computer operations

  2. An automated system for studying the power distribution of electron beams

    Energy Technology Data Exchange (ETDEWEB)

    Filarowski, C.A.

    1994-12-01

    Precise welds with an electron beam welder are difficult to reproduce because the factors effecting the electron beam current density distribution are not easily controlled. One method for measuring the power density distribution in EB welds uses computer tomography to reconstruct an image of the current density distribution. This technique uses many separate pieces of hardware and software packages to obtain the data and then reconstruct it consequently, transferring this technology between different machines and operators is difficult. Consolidating all of the hardware and software into one machine to execute the same tasks will allow for real-time measurement of the EB power density distribution and will provide a facilitated means for transferring various welding procedure between different machines and operators, thereby enhancing reproducibility of electron beam welds.

  3. Development of educational complex on electrical engineering, electronics and microcon-trollers on modeling in TINA software

    Directory of Open Access Journals (Sweden)

    Vladimir A. Alekhin

    2017-01-01

    Full Text Available The study of electrical engineering, electronics and microcontrollers in accordance with federal state educational standards requires from students the practical mastering of experimental methods for the study of electrical circuits and electronic circuits, the formation of competences and skills in the calculation of electrical circuits and electronic circuits. The modern development of information educational technologies, the widespread use of a variety of computer facilities by students in reducing teaching hours for the study of disciplines make it necessary to create new multimedia training complexes, using computer simulation of electrical circuits, electronic circuits and microcontrollers in the lecture process and in the laboratory and practical exercises. The purpose of the research was a comparative analysis of various computer simulation programs in terms of their accessibility, ease of development and efficiency of use by lecturers and students in the educational process, and the creation and testing of a training complex for the electrical engineering, electronics and microcontrollers using the selected modeling environment.The problems associated with the need to purchase licensed software were discussed and a comparative analysis of the following computer modeling programs for electrical circuits and electronic circuits was performed: NI Multisim, Micro-Cap, Proteus VSM, OrCAD, TINA. The research method included the study of these modeling and design programs, writing of teaching aids and conducting of training sessions with students. The cost of licenses for the software application in computer classes and on students’ home computers was estimated. As a result, the conclusion was confirmed about the advisability of using the free student program of computer modeling TINA-TI and the TINACloud environment from DesignSoft for the teaching of electrical engineering and electronics.The new software product TINACloud uses cloud

  4. Study of electron transmission through thin metallic films by the electron moessbauer spectroscopy

    International Nuclear Information System (INIS)

    Babikova, Yu.F.; Vakar, O.M.; Gruzin, O.M.; Petrikin, Yu.V.

    1983-01-01

    Results of the experimental study of the transmission of conversion electrons through aluminium, iron, tin and gold films are presented. Absorption of resonance electrons of the Moessbauer nuclide 57 Fe, formed during target irradiation with γ-quanta of 57 Co source in chromium matrix has been studied. It is asserted that absorption of conversion electrons in films of different elements is similar; at that, like in the case of β-particles, the law of absorption of resonance electrons, emitted from the flat layer, is exponential For conversion electrons of the Moessbauer nuclide 57 Fe the absorption coefficient is (0.025+-0.002) cm 2 /μg, which in the case of iron absorbing film corresponds to (20.0+-1.0)x10 4 cm -1

  5. Design of triode electron gun for electron LINAC

    International Nuclear Information System (INIS)

    Prasad, M.; Pande, S.A.; Hannurkar, P.R.

    2003-01-01

    A 10 MeV, 10 kW, electron linear accelerator is being developed at Centre for Advanced Technology, CAT for irradiation of agricultural products such as onions and potatoes. This facility required electron beam of variable energy and power. The linac structure consists of a thermionic triode gun, TW buncher and accelerator waveguide, focusing and centering coils, beam scanning system etc. The accelerator structure is disk loaded waveguide operating in TW 27π/3 mode at 2856 MHz. The triode gun is designed for operation at 50 kV. The gun is optimized for minimum grid voltage and minimum transverse beam dimensions. In this paper, the results of our optimization studies using computer code EGUN are presented. (author)

  6. Study of electron impact inelastic scattering of chlorine molecule (Cl2)

    Science.gov (United States)

    Yadav, Hitesh; Vinodkumar, Minaxi; Limbachiya, Chetan; Vinodkumar, P. C.

    2018-02-01

    A theoretical study is carried out for electron interactions with the chlorine molecule (Cl2) for incident energies ranging from 0.01 to 5000 eV. This wide range of energy has allowed us to investigate a variety of processes and report data on symmetric excitation energies, dissociative electron attachment (DEA), total excitation cross sections, and ionization cross section (Q ion) along with total inelastic cross sections (Q inel). The present study is important since Cl2 is a prominent gas for plasma etching and its anionic atoms are important in the etching of semiconductor wafers. In order to compute the total inelastic cross sections, we have employed the ab initio R-matrix method (0.01 to 15 eV) together with the spherical complex optical potential method (∼15 to 5000 eV). The R-matrix calculations are performed using a close coupling method, and we have used DEA estimator via Quantemol-N to calculate the DEA fragmentation and cross sections. The present study finds overall good agreement with the available experimental data. Total excitation and inelastic cross sections of e-{{{Cl}}}2 scattering for a wide energy range (0.01 to 5 keV) are reported for the first time, to the best of our knowledge.

  7. Theoretical study of elastic electron scattering off stable and exotic nuclei

    International Nuclear Information System (INIS)

    Roca-Maza, X.; Centelles, M.; Salvat, F.; Vinas, X.

    2008-01-01

    Results for elastic electron scattering by nuclei, calculated with charge densities of Skyrme forces and covariant effective Lagrangians that accurately describe nuclear ground states, are compared against experiment in stable isotopes. Dirac partial-wave calculations are performed with an adapted version of the ELSEPA package. Motivated by the fact that studies of electron scattering off exotic nuclei are intended in future facilities in the commissioned GSI and RIKEN upgrades, we survey the theoretical predictions from neutron-deficient to neutron-rich isotopes in the tin and calcium isotopic chains. The charge densities of a covariant interaction that describes the low-energy electromagnetic structure of the nucleon within the Lagrangian of the theory are used to this end. The study is restricted to medium- and heavy-mass nuclei because the charge densities are computed in mean-field approach. Because the experimental analysis of scattering data commonly involves parameterized charge densities, as a surrogate exercise for the yet unexplored exotic nuclei, we fit our calculated mean-field densities with Helm model distributions. This procedure turns out to be helpful to study the neutron-number variation of the scattering observables and allows us to identify correlations of potential interest among some of these observables within the isotopic chains

  8. A study of computer-related upper limb discomfort and computer vision syndrome.

    Science.gov (United States)

    Sen, A; Richardson, Stanley

    2007-12-01

    Personal computers are one of the commonest office tools in Malaysia today. Their usage, even for three hours per day, leads to a health risk of developing Occupational Overuse Syndrome (OOS), Computer Vision Syndrome (CVS), low back pain, tension headaches and psychosocial stress. The study was conducted to investigate how a multiethnic society in Malaysia is coping with these problems that are increasing at a phenomenal rate in the west. This study investigated computer usage, awareness of ergonomic modifications of computer furniture and peripherals, symptoms of CVS and risk of developing OOS. A cross-sectional questionnaire study of 136 computer users was conducted on a sample population of university students and office staff. A 'Modified Rapid Upper Limb Assessment (RULA) for office work' technique was used for evaluation of OOS. The prevalence of CVS was surveyed incorporating a 10-point scoring system for each of its various symptoms. It was found that many were using standard keyboard and mouse without any ergonomic modifications. Around 50% of those with some low back pain did not have an adjustable backrest. Many users had higher RULA scores of the wrist and neck suggesting increased risk of developing OOS, which needed further intervention. Many (64%) were using refractive corrections and still had high scores of CVS commonly including eye fatigue, headache and burning sensation. The increase of CVS scores (suggesting more subjective symptoms) correlated with increase in computer usage spells. It was concluded that further onsite studies are needed, to follow up this survey to decrease the risks of developing CVS and OOS amongst young computer users.

  9. The computer boys take over computers, programmers, and the politics of technical expertise

    CERN Document Server

    Ensmenger, Nathan L

    2010-01-01

    This is a book about the computer revolution of the mid-twentieth century and the people who made it possible. Unlike most histories of computing, it is not a book about machines, inventors, or entrepreneurs. Instead, it tells the story of the vast but largely anonymous legions of computer specialists -- programmers, systems analysts, and other software developers -- who transformed the electronic computer from a scientific curiosity into the defining technology of the modern era. As the systems that they built became increasingly powerful and ubiquitous, these specialists became the focus of a series of critiques of the social and organizational impact of electronic computing. To many of their contemporaries, it seemed the "computer boys" were taking over, not just in the corporate setting, but also in government, politics, and society in general. In The Computer Boys Take Over, Nathan Ensmenger traces the rise to power of the computer expert in modern American society. His rich and nuanced portrayal of the ...

  10. Fundamentals of human-computer interaction

    CERN Document Server

    Monk, Andrew F

    1985-01-01

    Fundamentals of Human-Computer Interaction aims to sensitize the systems designer to the problems faced by the user of an interactive system. The book grew out of a course entitled """"The User Interface: Human Factors for Computer-based Systems"""" which has been run annually at the University of York since 1981. This course has been attended primarily by systems managers from the computer industry. The book is organized into three parts. Part One focuses on the user as processor of information with studies on visual perception; extracting information from printed and electronically presented

  11. A Novel Method for the Discrimination of Semen Arecae and Its Processed Products by Using Computer Vision, Electronic Nose, and Electronic Tongue

    Directory of Open Access Journals (Sweden)

    Min Xu

    2015-01-01

    Full Text Available Areca nut, commonly known locally as Semen Arecae (SA in China, has been used as an important Chinese herbal medicine for thousands of years. The raw SA (RAW is commonly processed by stir-baking to yellow (SBY, stir-baking to dark brown (SBD, and stir-baking to carbon dark (SBC for different clinical uses. In our present investigation, intelligent sensory technologies consisting of computer vision (CV, electronic nose (E-nose, and electronic tongue (E-tongue were employed in order to develop a novel and accurate method for discrimination of SA and its processed products. Firstly, the color parameters and electronic sensory responses of E-nose and E-tongue of the samples were determined, respectively. Then, indicative components including 5-hydroxymethyl furfural (5-HMF and arecoline (ARE were determined by HPLC. Finally, principal component analysis (PCA and discriminant factor analysis (DFA were performed. The results demonstrated that these three instruments can effectively discriminate SA and its processed products. 5-HMF and ARE can reflect the stir-baking degree of SA. Interestingly, the two components showed close correlations to the color parameters and sensory responses of E-nose and E-tongue. In conclusion, this novel method based on CV, E-nose, and E-tongue can be successfully used to discriminate SA and its processed products.

  12. FDTD method for computing the off-plane band structure in a two-dimensional photonic crystal consisting of nearly free-electron metals

    Energy Technology Data Exchange (ETDEWEB)

    Xiao Sanshui; He Sailing

    2002-12-01

    An FDTD numerical method for computing the off-plane band structure of a two-dimensional photonic crystal consisting of nearly free-electron metals is presented. The method requires only a two-dimensional discretization mesh for a given off-plane wave number k{sub z} although the off-plane propagation is a three-dimensional problem. The off-plane band structures of a square lattice of metallic rods with the high-frequency metallic model in the air are studied, and a complete band gap for some nonzero off-plane wave number k{sub z} is founded.

  13. FDTD method for computing the off-plane band structure in a two-dimensional photonic crystal consisting of nearly free-electron metals

    International Nuclear Information System (INIS)

    Xiao Sanshui; He Sailing

    2002-01-01

    An FDTD numerical method for computing the off-plane band structure of a two-dimensional photonic crystal consisting of nearly free-electron metals is presented. The method requires only a two-dimensional discretization mesh for a given off-plane wave number k z although the off-plane propagation is a three-dimensional problem. The off-plane band structures of a square lattice of metallic rods with the high-frequency metallic model in the air are studied, and a complete band gap for some nonzero off-plane wave number k z is founded

  14. Electronics Department progress report 1983

    International Nuclear Information System (INIS)

    1984-05-01

    this report summarizes the Electronics Department's activities in 1983. These include work under the headings of man-machine system and operator studies, reliability techniques, application of nuclear techniques to mineral exploration, applied laser physics, computing and, lastly, research instrumentation. (author)

  15. Learning through synchronous electronic discussion

    NARCIS (Netherlands)

    Kanselaar, G.; Veerman, A.L.; Andriessen, J.E.B.

    2000-01-01

    This article reports a study examining university student pairs carrying out an electronic discussion task in a synchronous computer mediated communication (CMC) system (NetMeeting). The purpose of the assignment was to raise students' awareness concerning conceptions that characterise effective

  16. Modeling power electronics and interfacing energy conversion systems

    CERN Document Server

    Simões, Marcelo Godoy

    2017-01-01

    Discusses the application of mathematical and engineering tools for modeling, simulation and control oriented for energy systems, power electronics and renewable energy. This book builds on the background knowledge of electrical circuits, control of dc/dc converters and inverters, energy conversion and power electronics. The book shows readers how to apply computational methods for multi-domain simulation of energy systems and power electronics engineering problems. Each chapter has a brief introduction on the theoretical background, a description of the problems to be solved, and objectives to be achieved. Block diagrams, electrical circuits, mathematical analysis or computer code are covered. Each chapter concludes with discussions on what should be learned, suggestions for further studies and even some experimental work.

  17. Electronic and optical properties of AgAlO{sub 2}: A first-principles study

    Energy Technology Data Exchange (ETDEWEB)

    Bhamu, K.C., E-mail: kcbhamu85@gmail.com; Priolkar, K.R.

    2017-04-01

    In this paper, we present electronic and optical properties of silver-based delafossite compound AgAlO{sub 2} (AAO). For the electronic properties, we have computed band structure and density of states. The origin of band structure is elucidated in terms of density of states. A significant contribution in band structure comes from Ag-4d and O-2p states around the Fermi level. The estimated band gap shows the indirect semiconducting nature of AAO having the band gap value of 2.34 eV. For the optical properties, we have calculated frequency dependent dielectric functions. The peaks in the imaginary component of dielectric function are explained by electronic transitions in the dispersion relation. Our computed results are in agreement with those available in the literature. The wide band gap and hence transparency for the UV and visible incident light photons makes AAO a precious material for transparent electronics. - Highlights: • Applied different-different types of exchange-correlations and potentials. • Becke–Johnson with Hubbard potential (BJ + U) is better for 2H-AgAlO{sub 2}. • Band gap is in reasonable agreement with experimentally reported. • Origin of energy bands is elucidated in terms of density of states. • 2H-AgAlO{sub 2} is a promising candidate for transparent electronics.

  18. A scanning Auger electron spectrometer for internal surface analysis of Large Electron Positron 2 superconducting radio-frequency cavities

    Science.gov (United States)

    Benvenuti, C.; Cosso, R.; Genest, J.; Hauer, M.; Lacarrère, D.; Rijllart, A.; Saban, R.

    1996-08-01

    A computer-controlled surface analysis instrument, incorporating static Auger electron spectroscopy, scanning Auger mapping, and secondary electron imaging, has been designed and built at CERN to study and characterize the inner surface of superconducting radio-frequency cavities to be installed in the Large Electron Positron collider. A detailed description of the instrument, including the analytical head, the control system, and the vacuum system is presented. Some recent results obtained from the cavities provide examples of the instrument's capabilities.

  19. Electronic Circuit Analysis Language (ECAL)

    Science.gov (United States)

    Chenghang, C.

    1983-03-01

    The computer aided design technique is an important development in computer applications and it is an important component of computer science. The special language for electronic circuit analysis is the foundation of computer aided design or computer aided circuit analysis (abbreviated as CACD and CACA) of simulated circuits. Electronic circuit analysis language (ECAL) is a comparatively simple and easy to use circuit analysis special language which uses the FORTRAN language to carry out the explanatory executions. It is capable of conducting dc analysis, ac analysis, and transient analysis of a circuit. Futhermore, the results of the dc analysis can be used directly as the initial conditions for the ac and transient analyses.

  20. Reversible computing fundamentals, quantum computing, and applications

    CERN Document Server

    De Vos, Alexis

    2010-01-01

    Written by one of the few top internationally recognized experts in the field, this book concentrates on those topics that will remain fundamental, such as low power computing, reversible programming languages, and applications in thermodynamics. It describes reversible computing from various points of view: Boolean algebra, group theory, logic circuits, low-power electronics, communication, software, quantum computing. It is this multidisciplinary approach that makes it unique.Backed by numerous examples, this is useful for all levels of the scientific and academic community, from undergr

  1. Quantum Computational Studies of Electron Transfer in Respiratory Complex III and its Application for Designing New Mitocan Drugs

    Science.gov (United States)

    Hagras, Muhammad Ahmed

    electron of a bound QH2 molecule transfers to [2Fe-2S] cluster of the Rieske domain, docked at the proximal docking site, and another electron transfers to heme b L , which subsequently passes it to heme bH , and finally to Q or SQ molecule bound at the Qi-site 4. Rieske domain undergoes a domain movement 22 A to bind at the distal docking site, where [2Fe-2S] cluster passes its electron to heme c1, which in turn passes it to heme c of the water-soluble cytochrome c carrier 3c, 5 (which shuttles it to cytochrome c oxidase, complex IV). In the current compiled work presented in the subsequent chapters, we deployed a stacking tiers hierarchy where each chapter's work presents a foundation for the next one. In chapter 1, we first present different methods to calculate tunneling currents in proteins including a new derivation method for the inter-atomic tunneling current method. In addition, we show the results of the inter-atomic tunneling current theory on models based on heme bL-heme bH redox pair system in bc1 complex. Afterwards, in chapter 2, we examine the electron tunneling pathways 6 between different intra-monomeric and inter-monomeric redox centers of bc1 complex, including its electron carriers - ubiquinol, ubiquinone, and cytochrome c molecules, using the well-studied coarse-grained interatomic method of the tunneling current theory 7. Going through the different tunneling pathways in bc1 complex, we discovered a pair of internal switches that modulate the electron transfer rate which we discuss in full details in chapter 3. Motivated by the discovery of those internal switches, we discuss in chapter 4 the discovery of a new binding pocket (designated as NonQ-site or NQ-site for short) in bc 1 complex which is located at the opposite side of the enzyme with respect to Qo site. In contrast to Qo site, however, the NQ-site penetrates deeply in the cytochrome b domain and reaches very closely the LH region. Hence the NQ-site provides a suitable binding pocket for

  2. Accuracy and efficiency of radiologists reporting CT studies from a multiscreen electronic workstation

    International Nuclear Information System (INIS)

    Foley, W.D.; Lawson, T.L.; Erickson, S.J.

    1988-01-01

    This paper describes a limited picture archiving communication system linking, a via fiber optic cable, two computed tomographic (CT) scanners, and a double-screen (1,000-line monitors) display station with a 600-megabyte image memory evaluated for accuracy and efficiency in the generation of a radiology report. Twenty preselected CT studies (an average of 30 images per study, ten with prior examination for comparison) in cases with pathologically or clinically proved diagnoses were read by five radiologists, in random order, from both the electronic display console and conventional multiformat images. All cases were reread after 1-month interval in a different random order viewing sequence and the opposite viewing modality

  3. Numerical study of electron-leakage power loss in a tri-plate transmission line

    International Nuclear Information System (INIS)

    Barker, R.J.; Goldstein, S.A.

    1982-01-01

    Numerical simulations have been conducted using NRL's DIODE2D computer code to model the steady-state behavior of electron flow in a radial diode and in its adjacent tri-plate transmission line (TTL). Particular attention was paid to the magnitude of the electron current flowing from the cathode to the anode surface in the TTL. A quantitative value for this effective power loss is given. The electron current is restricted mainly to the transition region in the TTL into which there is seepage of the B/sub z/ that is imposed in the diode gap. This finding highlights the importance of that region to diode designers

  4. Structure, electronic and magnetic properties of Ca-doped chromium oxide studied by the DFT method

    International Nuclear Information System (INIS)

    Maldonado, Frank; Rivera, Richard; Stashans, Arvids

    2012-01-01

    Using first-principles density functional theory calculations within the generalised gradient approximation (GGA) as well as GGA+U method we study Ca-doped α-Cr 2 O 3 crystal. Structural, electronic and magnetic properties due to the singular impurity incorporation have been investigated and discussed in detail. Atomic shifts as well as computed Bader charges on atoms imply the importance of ionic nature in the atomic interactions in chromium oxide. The study improves our knowledge on how the crystalline lattice reacts on the presence of a Ca dopant. According to our research it is found that Ca impurity incorporation produces some local changes upon the electronic band structure of the material without occurrence of local states within the band-gap. It is found that Ca incorporation produces change in magnetic behaviour of the crystal: it becomes ferromagnetic.

  5. Structure, electronic and magnetic properties of Ca-doped chromium oxide studied by the DFT method

    Energy Technology Data Exchange (ETDEWEB)

    Maldonado, Frank; Rivera, Richard [Grupo de Fisicoquimica de Materiales, Universidad Tecnica Particular de Loja, Apartado 11-01-608, Loja (Ecuador); Stashans, Arvids, E-mail: arvids@utpl.edu.ec [Grupo de Fisicoquimica de Materiales, Universidad Tecnica Particular de Loja, Apartado 11-01-608, Loja (Ecuador)

    2012-04-15

    Using first-principles density functional theory calculations within the generalised gradient approximation (GGA) as well as GGA+U method we study Ca-doped {alpha}-Cr{sub 2}O{sub 3} crystal. Structural, electronic and magnetic properties due to the singular impurity incorporation have been investigated and discussed in detail. Atomic shifts as well as computed Bader charges on atoms imply the importance of ionic nature in the atomic interactions in chromium oxide. The study improves our knowledge on how the crystalline lattice reacts on the presence of a Ca dopant. According to our research it is found that Ca impurity incorporation produces some local changes upon the electronic band structure of the material without occurrence of local states within the band-gap. It is found that Ca incorporation produces change in magnetic behaviour of the crystal: it becomes ferromagnetic.

  6. A computer control system for the PNC high power cw electron linac. Concept and hardware

    Energy Technology Data Exchange (ETDEWEB)

    Emoto, T.; Hirano, K.; Takei, Hayanori; Nomura, Masahiro; Tani, S. [Power Reactor and Nuclear Fuel Development Corp., Oarai, Ibaraki (Japan). Oarai Engineering Center; Kato, Y.; Ishikawa, Y.

    1998-06-01

    Design and construction of a high power cw (Continuous Wave) electron linac for studying feasibility of nuclear waste transmutation was started in 1989 at PNC. The PNC accelerator (10 MeV, 20 mA average current, 4 ms pulse width, 50 Hz repetition) is dedicated machine for development of the high current acceleration technology in future need. The computer control system is responsible for accelerator control and supporting the experiment for high power operation. The feature of the system is the measurements of accelerator status simultaneously and modularity of software and hardware for easily implemented for modification or expansion. The high speed network (SCRAM Net {approx} 15 MB/s), Ethernet, and front end processors (Digital Signal Processor) were employed for the high speed data taking and control. The system was designed to be standard modules and software implemented man machine interface. Due to graphical-user-interface and object-oriented-programming, the software development environment is effortless programming and maintenance. (author)

  7. Electron conductance in curved quantum structures

    DEFF Research Database (Denmark)

    Willatzen, Morten; Gravesen, Jens

    2010-01-01

    is computationally fast and provides direct (geometrical) parameter insight as regards the determination of the electron transmission coefficient. We present, as a case study, calculations of the electron conductivity of a helically shaped quantum-wire structure and discuss the influence of the quantum......A differential-geometry analysis is employed to investigate the transmission of electrons through a curved quantum-wire structure. Although the problem is a three-dimensional spatial problem, the Schrodinger equation can be separated into three general coordinates. Hence, the proposed method...

  8. PECULIARITIES OF USING THE METHODOLOGY DISTANCE LEARNING OF THE SUBJECT «ENGINEERING AND COMPUTER GRAPHICS» FOR STUDENTS STUDYING BY CORRESPONDENCE

    OpenAIRE

    Olena V. Slobodianiuk

    2010-01-01

    A great part of the distance course of the subject «Engineering and Computer Graphics» (ECG) placed in Internet looks as an electronic manual. But the distance training process has a complicated structure and combines not only studying theoretical material but also collaboration between students and a teacher, a work in group. The methodology distance learning of ECG is proposed. This methodology developed and researched on Faculty the engineering and computer graphics of Vinnitsa National Te...

  9. Strong quadrupole interaction in electron paramagnetic resonance. Study of the indium hexacyanide (III) in KCl irradiated with electrons

    International Nuclear Information System (INIS)

    Vugman, N.V.

    1973-08-01

    The radiation effects in ]Ir III (CN) 6 ] 3- diamagnetic complexe inserted in the KCl lattice and irradiated with electrons of 2MeV by electron spin resonance (ESR) are analysed. Formulas for g and A tensors in the ligand field approximation, are derivated to calculate non coupling electron density in the metal. The X polarization field of inner shells is positive, indicating a 6s function mixture in the non coupling electron molecular orbital. The observed hyperfine structure is assigned to 4 equivalent nitrogen and one non equivalent nitrogen. This hypothesis is verified by experience of isotope substitution with 15 N. The s and p spin density in ligands are calculated and discussed in terms of molecular obitals. The effects of strong quadrupole interaction into the EPR spectra of ]Ir II (CN) 5 ] 3- complex are analysed by MAGNSPEC computer program to diagonalize the Spin Hamiltonian of the system. Empiric rules for EPR espectrum interpretation with strong quadrupole interaction. A review of EPR technique and a review of main concepts of crystal-field and ligand field theories, are also presented. (M.C.K.) [pt

  10. Does the position of the electron-donating nitrogen atom in the ring system influence the efficiency of a dye-sensitized solar cell? A computational study.

    Science.gov (United States)

    Biswas, Abul Kalam; Barik, Sunirmal; Das, Amitava; Ganguly, Bishwajit

    2016-06-01

    We have reported a number of new metal-free organic dyes (2-6) that have cyclic asymmetric benzotripyrrole derivatives as donor groups with peripheral nitrogen atoms in the ring, fluorine and thiophene groups as π-spacers, and a cyanoacrylic acid acceptor group. Density functional theory (DFT) and time-dependent DFT (TD-DFT) calculations were employed to examine the influence of the position of the donor nitrogen atom and π-conjugation on solar cell performance. The calculated electron-injection driving force (ΔG inject), electron-regeneration driving force (ΔG regen), light-harvesting efficiency (LHE), dipole moment (μ normal), and number of electrons transferred (∆q) indicate that dyes 3, 4, and 6 have significantly higher efficiencies than reference dye 1, which exhibits high efficiency. We also extended our comparison to some other reported dyes, 7-9, which have a donor nitrogen atom in the middle of the ring system. The computed results suggest that dye 6 possesses a higher incident photon to current conversion efficiency (IPCE) than reported dyes 7-9. Thus, the use of donor groups with peripheral nitrogen atoms appears to lead to more efficient dyes than those in which the nitrogen atom is present in the middle of the donor ring system. Graphical Abstract The locations of the nitrogen atoms in the donor groups in the designed dye molecules have an important influence on DSSC efficiency.

  11. The study of radiographic technique with low exposure using computed panoramic tomography

    International Nuclear Information System (INIS)

    Saito, Yasuhiro

    1987-01-01

    A new imaging system for the dental field that combines recent advances in both the electronics and computer technologies was developed. This new imaging system is a computed panoramic tomography process based on the newly developed laser-scan system. In this study a quantitative image evaluation was performed comparing anatomical landmark in computed panoramic tomography at a low exposure (LPT) and in conventional panoramic tomography at a routin (CPT), and the following results were obtained: 1. The diagnostic value of the CPT decreased with decreasing exposure, paticularly with regard to the normal anatomical landmarks of such microstructural parts as the periodontal space, lamina dura and the enamel-dentin border. 2. The LPT was highly diagnostic value for all normal anatomical landmark, averaging about twice as valuable diagnostically as CPT. 3. The visually diagnostic value of the periodontal space, lamina dura, enamel-dentin border and the anatomical morphology of the teeth on the LPT beeing slightly dependent on the spatial frequency enhancement rank. 4. The LPT formed images with almost the same range of density as the CPT. 5. Computed panoramic tomographs taken at a low exposure revealed more information of the trabecular bone pattern on the image than conventional panoramic tomographs taken under routine condition in the visual spatial frequency range (0.1 - 5.0 cycle/mm). (author) 67 refs

  12. Human computer confluence applied in healthcare and rehabilitation.

    Science.gov (United States)

    Viaud-Delmon, Isabelle; Gaggioli, Andrea; Ferscha, Alois; Dunne, Stephen

    2012-01-01

    Human computer confluence (HCC) is an ambitious research program studying how the emerging symbiotic relation between humans and computing devices can enable radically new forms of sensing, perception, interaction, and understanding. It is an interdisciplinary field, bringing together researches from horizons as various as pervasive computing, bio-signals processing, neuroscience, electronics, robotics, virtual & augmented reality, and provides an amazing potential for applications in medicine and rehabilitation.

  13. Computer Vision Syndrome.

    Science.gov (United States)

    Randolph, Susan A

    2017-07-01

    With the increased use of electronic devices with visual displays, computer vision syndrome is becoming a major public health issue. Improving the visual status of workers using computers results in greater productivity in the workplace and improved visual comfort.

  14. Analog and hybrid computing

    CERN Document Server

    Hyndman, D E

    2013-01-01

    Analog and Hybrid Computing focuses on the operations of analog and hybrid computers. The book first outlines the history of computing devices that influenced the creation of analog and digital computers. The types of problems to be solved on computers, computing systems, and digital computers are discussed. The text looks at the theory and operation of electronic analog computers, including linear and non-linear computing units and use of analog computers as operational amplifiers. The monograph examines the preparation of problems to be deciphered on computers. Flow diagrams, methods of ampl

  15. Combined experimental and computational studies of pyrazinamide and nicotinamide in the context of crystal engineering and thermodynamics

    DEFF Research Database (Denmark)

    Jarzembska, Katarzyna N.; Hoser, Anna Agnieszka; Kamiński, Radosław

    2014-01-01

    and computational analysis of the β form of pyrazinamide and α form of nicotinamide. Static electron density distribution is obtained through application of Hansen and Coppens multipolar formalism, and further analyzed via Baders quantum theory of atoms in molecules (QTAIM). Geometrical and electron density...

  16. An analysis of electronic health record-related patient safety incidents.

    Science.gov (United States)

    Palojoki, Sari; Mäkelä, Matti; Lehtonen, Lasse; Saranto, Kaija

    2017-06-01

    The aim of this study was to analyse electronic health record-related patient safety incidents in the patient safety incident reporting database in fully digital hospitals in Finland. We compare Finnish data to similar international data and discuss their content with regard to the literature. We analysed the types of electronic health record-related patient safety incidents that occurred at 23 hospitals during a 2-year period. A procedure of taxonomy mapping served to allow comparisons. This study represents a rare examination of patient safety risks in a fully digital environment. The proportion of electronic health record-related incidents was markedly higher in our study than in previous studies with similar data. Human-computer interaction problems were the most frequently reported. The results show the possibility of error arising from the complex interaction between clinicians and computers.

  17. Computational Studies of Protein Hydration Methods

    Science.gov (United States)

    Morozenko, Aleksandr

    It is widely appreciated that water plays a vital role in proteins' functions. The long-range proton transfer inside proteins is usually carried out by the Grotthuss mechanism and requires a chain of hydrogen bonds that is composed of internal water molecules and amino acid residues of the protein. In other cases, water molecules can facilitate the enzymes catalytic reactions by becoming a temporary proton donor/acceptor. Yet a reliable way of predicting water protein interior is still not available to the biophysics community. This thesis presents computational studies that have been performed to gain insights into the problems of fast and accurate prediction of potential water sites inside internal cavities of protein. Specifically, we focus on the task of attainment of correspondence between results obtained from computational experiments and experimental data available from X-ray structures. An overview of existing methods of predicting water molecules in the interior of a protein along with a discussion of the trustworthiness of these predictions is a second major subject of this thesis. A description of differences of water molecules in various media, particularly, gas, liquid and protein interior, and theoretical aspects of designing an adequate model of water for the protein environment are widely discussed in chapters 3 and 4. In chapter 5, we discuss recently developed methods of placement of water molecules into internal cavities of a protein. We propose a new methodology based on the principle of docking water molecules to a protein body which allows to achieve a higher degree of matching experimental data reported in protein crystal structures than other techniques available in the world of biophysical software. The new methodology is tested on a set of high-resolution crystal structures of oligopeptide-binding protein (OppA) containing a large number of resolved internal water molecules and applied to bovine heart cytochrome c oxidase in the fully

  18. Structural, dynamical, and electronic properties of amorphous silicon: An ab initio molecular dynamics study

    Energy Technology Data Exchange (ETDEWEB)

    Car, R.; Parrinello, M.

    1988-01-18

    An amorphous silicon structure is obtained with a computer simulation based on a new molecular-dynamics technique in which the interatomic potential is derived from a parameter-free quantum mechanical method. Our results for the atomic structure, the phonon spectrum, and the electronic properties are in excellent agreement with experiment. In addition we study details of the microscopic dynamics which are not directly accessible to experiment. We find in particular that structural defects are associated with weak bonds. These may give rise to low-frequency vibrational modes.

  19. Complete-active-space second-order perturbation theory (CASPT2//CASSCF) study of the dissociative electron attachment in canonical DNA nucleobases caused by low-energy electrons (0-3 eV)

    Energy Technology Data Exchange (ETDEWEB)

    Francés-Monerris, Antonio; Segarra-Martí, Javier; Merchán, Manuela; Roca-Sanjuán, Daniel, E-mail: Daniel.Roca@uv.es [Instituto de Ciencia Molecular, Universitat de València, P.O. Box 22085, 46071 València (Spain)

    2015-12-07

    Low-energy (0-3 eV) ballistic electrons originated during the irradiation of biological material can interact with DNA/RNA nucleobases yielding transient-anion species which undergo decompositions. Since the discovery that these reactions can eventually lead to strand breaking of the DNA chains, great efforts have been dedicated to their study. The main fragmentation at the 0-3 eV energy range is the ejection of a hydrogen atom from the specific nitrogen positions. In the present study, the methodological approach introduced in a previous work on uracil [I. González-Ramírez et al., J. Chem. Theory Comput. 8, 2769-2776 (2012)] is employed to study the DNA canonical nucleobases fragmentations of N–H bonds induced by low-energy electrons. The approach is based on minimum energy path and linear interpolation of internal coordinates computations along the N–H dissociation channels carried out at the complete-active-space self-consistent field//complete-active-space second-order perturbation theory level. On the basis of the calculated theoretical quantities, new assignations for the adenine and cytosine anion yield curves are provided. In addition, the π{sub 1}{sup −} and π{sub 2}{sup −} states of the pyrimidine nucleobases are expected to produce the temporary anions at electron energies close to 1 and 2 eV, respectively. Finally, the present theoretical results do not allow to discard neither the dipole-bound nor the valence-bound mechanisms in the range of energies explored, suggesting that both possibilities may coexist in the experiments carried out with the isolated nucleobases.

  20. Can an Excess Electron Localise on a Purine Moiety in the Adenine-thymine Watson-Crick Base Pair? A Computational Study

    International Nuclear Information System (INIS)

    Mazurkiewicz, Kamil; Haranczyk, Maciej; Gutowski, Maciej S.; Rak, Janusz

    2007-01-01

    The electron affinity and the propensity to electron-induced proton transfer (PT) of hydrogen-bonded complexes between the Watson-Crick adenine-thymine pair (AT) and simple organic acid (HX), attached to adenine in the Hoogsteen-type configuration, were studied at the B3LYP/6-31+G** level. Although the carboxyl group is deprotonated at physiological pH, its neutral form, COOH, resembles the peptide bond or the amide fragment in the side chain of asparagine (Asn) or glutamine (Gln). Thus, these complexes mimic the interaction between the DNA environment (e.g., proteins) and nucleobase pairs incorporated in the biopolymer. Electron attachment is thermodynamically feasible and adiabatic electron affinities range from 0.41 to 1.28 eV, while the vertical detachment energies of the resulting anions span the range of 0.39-2.88 eV. Low-energy activation barriers separate the anionic minima: aHX(AT) from the more stable single-PT anionic geometry, aHX(AT)-SPT, and aHX(AT)-SPT from the double-PT anionic geometry, aHX(AT)-DPT. Interaction between the adenine of the Watson-Crick AT base pair with an acidic proton donor probably counterbalances the larger EA of isolated thymine, as SOMO is almost evenly delocalized over both types of nucleic bases in the aHX(AT) anions. Moreover, as a result of PT the excess electron localizes entirely on adenine. Thus, in DNA interacting with its physiological environment, damage induced by low-energy electrons could begin, contrary to the current view, with the formation of purine anions, which are not formed in isolated DNA because of the greater stability of anionic pyrimidines.

  1. Influence of studying in higher educational establishment on students’ harmful computer habits

    Directory of Open Access Journals (Sweden)

    M.D. Kudryavtsev

    2016-10-01

    Full Text Available Purpose: to determine influence of educational process on prevalence of students’ harmful computer habits. Material: in the research 1st-3rd year students (803 boys and 596 girls participated. All they specialized in discipline Physical culture. The students had no health disorders. Results: it was found that in average students have 2 computer habits everyone. The most probable and dangerous in respect to addicting are habits to use internet and computer games. Student, who has these habits, spends more than 4 hours a day for them. 33% of 1st year boys and 16% of 1st year girls spend more than 2 hours a day for computer games. 15-20 % of boys and 25-30% of year girls waste more than 4 hours a day in internet. 10-15% of boys spend more than 4 hours a day for computer games. It is very probable that these students already have computer games’ addiction. Conclusions: recent time dangerous tendency to watching anime has been appearing. Physical culture faculties and departments shall take additional measures on reduction of students’ computer addictions. Teachers of all disciplines shall organize educational process with the help of electronic resources so that not to provoke progressing of students’ computer habits.

  2. Automation and instrument control applied to an experimental study of electron transport dynamics in an avalanche mode resistive plater chamber

    International Nuclear Information System (INIS)

    Ridenti, Marco A.; Pascholati, Paulo R.

    2009-01-01

    In this work it is presented a computer based instrumentation system which was developed to perform data acquisition and integrate the control of different devices in an experimental study of electron transport dynamics in an avalanche mode resistive plate chamber detector in the Radiation Technology Center (CTR) at IPEN/CNEN-SP. System control and data acquisition was performed by a computer program called RPCLabOperator written in MatLab environment running on a LeCroy WavePro 7000 digital oscilloscope. (author)

  3. Electron beam brightness with field immersed emission

    International Nuclear Information System (INIS)

    Boyd, J.K.; Neil, V.K.

    1985-01-01

    The beam quality or brightness of an electron beam produced with field immersed emission is studied with two models. First, an envelope formulation is used to determine the scaling of brightness with current, magnetic field and cathode radius, and examine the equilibrium beam radius. Second, the DPC computer code is used to calculate the brightness of two electron beam sources

  4. Silicene Catalyzed Reduction of Nitrobenzene to Aniline: a Computational Study

    Science.gov (United States)

    Morrissey, Christopher; He, Haiying

    The reduction of nitrobenzene to aniline has a broad range of applications in the production of rubbers, dyes, agrochemicals, and pharmaceuticals. Currently, use of metal catalysts is the most popular method of performing this reaction on a large scale. These metal catalysts usually require high-temperature and/or high-pressure reaction conditions, and produce hazardous chemicals. This has led to a call for more environmentally friendly nonmetal catalysts. Recent studies suggest that silicene, the recently discovered silicon counterpart of graphene, could potentially work as a nonmetal catalyst due to its unique electronic property and strong interactions with molecules containing nitrogen and oxygen. In this computational study, we have investigated the plausibility of using silicene as a catalyst for the reduction of nitrobenzene. Possible reaction mechanisms will be discussed with a highlight of the difference between silicene and metal catalysts. . All calculations were performed in the framework of density functional theory.

  5. Electronic and conformational properties of 2,3-benzodiazepine derivates

    International Nuclear Information System (INIS)

    Pelaggi, M.; Girlanda, R.; Chimirri, A.; Gitto, R.

    1996-01-01

    The molecular geometric and electronic structures of 2,3-benzodiazepine derivates have been studied by means of the MNDO-PM3 method. A number of electronic properties have been computed and examined in order to find indication of the role of the electronic characteristics of the different molecules and their pharmacological properties. Theoretical data indicate that both electronic and structural properties appear responsible for the varying degree of anticonvulsant activity exhibited by compounds 1-4

  6. Electronic and conformational properties of 2,3-benzodiazepine derivates

    Energy Technology Data Exchange (ETDEWEB)

    Pelaggi, M.; Girlanda, R. [Messina Univ. (Italy). Dip. di Fisica della Materia e Fisica dell`Ambiente; Chimirri, A.; Gitto, R. [Messina Univ. (Italy). Dip. Farmaco-Chimico

    1996-04-01

    The molecular geometric and electronic structures of 2,3-benzodiazepine derivates have been studied by means of the MNDO-PM3 method. A number of electronic properties have been computed and examined in order to find indication of the role of the electronic characteristics of the different molecules and their pharmacological properties. Theoretical data indicate that both electronic and structural properties appear responsible for the varying degree of anticonvulsant activity exhibited by compounds 1-4.

  7. The electronics revolution inventing the future

    CERN Document Server

    Williams, J B

    2017-01-01

    This book is about how electronics, computing, and telecommunications have profoundly changed our lives – the way we work, live, and play. It covers a myriad of topics from the invention of the fundamental devices, and integrated circuits, through radio and television, to computers, mobile telephones and GPS. Today our lives are ruled by electronics as they control the home and computers dominate the workspace. We walk around with mobile phones and communicate by email. Electronics didn’t exist until into the twentieth century. The industrial revolution is the term usually applied to the coming of steam, railways and the factory system. In the twentieth century, it is electronics that has changed the way we gather our information, entertain ourselves, communicate and work. This book demonstrates that this is, in fact, another revolution. .

  8. Computer system operation

    International Nuclear Information System (INIS)

    Lee, Young Jae; Lee, Hae Cho; Lee, Ho Yeun; Kim, Young Taek; Lee, Sung Kyu; Park, Jeong Suk; Nam, Ji Wha; Kim, Soon Kon; Yang, Sung Un; Sohn, Jae Min; Moon, Soon Sung; Park, Bong Sik; Lee, Byung Heon; Park, Sun Hee; Kim, Jin Hee; Hwang, Hyeoi Sun; Lee, Hee Ja; Hwang, In A.

    1993-12-01

    The report described the operation and the trouble shooting of main computer and KAERINet. The results of the project are as follows; 1. The operation and trouble shooting of the main computer system. (Cyber 170-875, Cyber 960-31, VAX 6320, VAX 11/780). 2. The operation and trouble shooting of the KAERINet. (PC to host connection, host to host connection, file transfer, electronic-mail, X.25, CATV etc.). 3. The development of applications -Electronic Document Approval and Delivery System, Installation the ORACLE Utility Program. 22 tabs., 12 figs. (Author) .new

  9. Computer system operation

    Energy Technology Data Exchange (ETDEWEB)

    Lee, Young Jae; Lee, Hae Cho; Lee, Ho Yeun; Kim, Young Taek; Lee, Sung Kyu; Park, Jeong Suk; Nam, Ji Wha; Kim, Soon Kon; Yang, Sung Un; Sohn, Jae Min; Moon, Soon Sung; Park, Bong Sik; Lee, Byung Heon; Park, Sun Hee; Kim, Jin Hee; Hwang, Hyeoi Sun; Lee, Hee Ja; Hwang, In A [Korea Atomic Energy Research Institute, Taejon (Korea, Republic of)

    1993-12-01

    The report described the operation and the trouble shooting of main computer and KAERINet. The results of the project are as follows; 1. The operation and trouble shooting of the main computer system. (Cyber 170-875, Cyber 960-31, VAX 6320, VAX 11/780). 2. The operation and trouble shooting of the KAERINet. (PC to host connection, host to host connection, file transfer, electronic-mail, X.25, CATV etc.). 3. The development of applications -Electronic Document Approval and Delivery System, Installation the ORACLE Utility Program. 22 tabs., 12 figs. (Author) .new.

  10. Transmission electron microscope studies of extraterrestrial materials

    Science.gov (United States)

    Keller, Lindsay P.

    1995-01-01

    Transmission Electron Microscopy, X-Ray spectrometry and electron-energy-loss spectroscopy are used to analyse carbon in interplanetary dust particles. Optical micrographs are shown depicting cross sections of the dust particles embedded in sulphur. Selected-area electron diffraction patterns are shown. Transmission Electron Microscope specimens of lunar soil were prepared using two methods: ion-milling and ultramicrotomy. A combination of high resolution TEM imaging and electron diffraction is used to characterize the opaque assemblages. The opaque assemblages analyzed in this study are dominated by ilmenite with lesser rutile and spinel exsolutions, and traces of Fe metal.

  11. A Computational Study of Structure and Reactivity of N-Substitued-4-Piperidones Curcumin Analogues and Their Radical Anions

    Directory of Open Access Journals (Sweden)

    Maximiliano Martínez-Cifuentes

    2016-12-01

    Full Text Available In this work, a computational study of a series of N-substitued-4-piperidones curcumin analogues is presented. The molecular structure of the neutral molecules and their radical anions, as well as their reactivity, are investigated. N-substituents include methyl and benzyl groups, while substituents on the aromatic rings cover electron-donor and electron-acceptor groups. Substitutions at the nitrogen atom do not significantly affect the geometry and frontier molecular orbitals (FMO energies of these molecules. On the other hand, substituents on the aromatic rings modify the distribution of FMO. In addition, they influence the capability of these molecules to attach an additional electron, which was studied through adiabatic (AEA and vertical electron affinities (VEA, as well as vertical detachment energy (VDE. To study electrophilic properties of these structures, local reactivity indices, such as Fukui (f+ and Parr (P+ functions, were calculated, and show the influence of the aromatic rings substituents on the reactivity of α,β-unsaturated ketones towards nucleophilic attack. This study has potential implications for the design of curcumin analogues based on a 4-piperidone core with desired reactivity.

  12. A way for evaluating parameters of electron transport in non-polar molecular liquids derived from analysis of the trapped electron recombination kinetics

    International Nuclear Information System (INIS)

    Lukin, L.V.

    2012-01-01

    The geminate recombination kinetics of electron-ion pairs produced by high energy radiation in liquid hydrocarbons is considered in the two state model of electron transport. The purpose of the study is to relate the trapped electron transient optical absorption, observed in the pulse radiolysis experiments, to fundamental parameters of electron transport in liquid. It is shown that measurements of the half-life time and amplitude of the trapped electron decay curve allow one to find the electron life time in a localized state. - Highlights: ► A two state electron model is applied to geminate charge recombination. ► Time dependence of trapped electrons is computed for liquid isooctane and squalane. ► Electron decay kinetics depends on electron life time in a localized state. ► Key parameters of electron transport are found from the pulse radiolysis studies.

  13. Educational NASA Computational and Scientific Studies (enCOMPASS)

    Science.gov (United States)

    Memarsadeghi, Nargess

    2013-01-01

    Educational NASA Computational and Scientific Studies (enCOMPASS) is an educational project of NASA Goddard Space Flight Center aimed at bridging the gap between computational objectives and needs of NASA's scientific research, missions, and projects, and academia's latest advances in applied mathematics and computer science. enCOMPASS achieves this goal via bidirectional collaboration and communication between NASA and academia. Using developed NASA Computational Case Studies in university computer science/engineering and applied mathematics classes is a way of addressing NASA's goals of contributing to the Science, Technology, Education, and Math (STEM) National Objective. The enCOMPASS Web site at http://encompass.gsfc.nasa.gov provides additional information. There are currently nine enCOMPASS case studies developed in areas of earth sciences, planetary sciences, and astrophysics. Some of these case studies have been published in AIP and IEEE's Computing in Science and Engineering magazines. A few university professors have used enCOMPASS case studies in their computational classes and contributed their findings to NASA scientists. In these case studies, after introducing the science area, the specific problem, and related NASA missions, students are first asked to solve a known problem using NASA data and past approaches used and often published in a scientific/research paper. Then, after learning about the NASA application and related computational tools and approaches for solving the proposed problem, students are given a harder problem as a challenge for them to research and develop solutions for. This project provides a model for NASA scientists and engineers on one side, and university students, faculty, and researchers in computer science and applied mathematics on the other side, to learn from each other's areas of work, computational needs and solutions, and the latest advances in research and development. This innovation takes NASA science and

  14. Electronics engineer's reference book

    CERN Document Server

    Mazda, F F

    1989-01-01

    Electronics Engineer's Reference Book, Sixth Edition is a five-part book that begins with a synopsis of mathematical and electrical techniques used in the analysis of electronic systems. Part II covers physical phenomena, such as electricity, light, and radiation, often met with in electronic systems. Part III contains chapters on basic electronic components and materials, the building blocks of any electronic design. Part IV highlights electronic circuit design and instrumentation. The last part shows the application areas of electronics such as radar and computers.

  15. Electron beam diagnostic system using computed tomography and an annular sensor

    Science.gov (United States)

    Elmer, John W.; Teruya, Alan T.

    2014-07-29

    A system for analyzing an electron beam including a circular electron beam diagnostic sensor adapted to receive the electron beam, the circular electron beam diagnostic sensor having a central axis; an annular sensor structure operatively connected to the circular electron beam diagnostic sensor, wherein the sensor structure receives the electron beam; a system for sweeping the electron beam radially outward from the central axis of the circular electron beam diagnostic sensor to the annular sensor structure wherein the electron beam is intercepted by the annular sensor structure; and a device for measuring the electron beam that is intercepted by the annular sensor structure.

  16. Photoionization of furan from the ground and excited electronic states.

    Science.gov (United States)

    Ponzi, Aurora; Sapunar, Marin; Angeli, Celestino; Cimiraglia, Renzo; Došlić, Nađa; Decleva, Piero

    2016-02-28

    Here we present a comparative computational study of the photoionization of furan from the ground and the two lowest-lying excited electronic states. The study aims to assess the quality of the computational methods currently employed for treating bound and continuum states in photoionization. For the ionization from the ground electronic state, we show that the Dyson orbital approach combined with an accurate solution of the continuum one particle wave functions in a multicenter B-spline basis, at the density functional theory (DFT) level, provides cross sections and asymmetry parameters in excellent agreement with experimental data. On the contrary, when the Dyson orbitals approach is combined with the Coulomb and orthogonalized Coulomb treatments of the continuum, the results are qualitatively different. In excited electronic states, three electronic structure methods, TDDFT, ADC(2), and CASSCF, have been used for the computation of the Dyson orbitals, while the continuum was treated at the B-spline/DFT level. We show that photoionization observables are sensitive probes of the nature of the excited states as well as of the quality of excited state wave functions. This paves the way for applications in more complex situations such as time resolved photoionization spectroscopy.

  17. Program package for the computation of lenses and deflectors

    International Nuclear Information System (INIS)

    Lencova, B.; Wisselink, G.

    1990-01-01

    In this paper a set of computer programs for the design of electrostatic and magnetic electron lenses and for the design of multipoles for electron microscopy and lithography is described. The two-dimensional field computation is performed by the finite-element method. In order to meet the high demands on accuracy, the programs include the use of a variable step in the fine mesh made with an automeshing procedure, improved methods for coefficient evaluation, a fast solution procedure for the linear equations, and modified algorithms for computation of multipoles and electrostatic lenses. They allow for a fast and accurate computation of electron optical elements. For the input and modification of data, and for presentation of results, graphical menu driven programs written for personal computers are used. For the computation of electron optical properties axial fields are used. (orig.)

  18. Electronic design of air dust concentration gauge

    International Nuclear Information System (INIS)

    Machaj, B.; Strzalkowski, J.; Krawczynska, B.

    1993-01-01

    A new version of isotope dust concentration gauge for monitoring airborne dust pollution of air employs a ready made personal computer as the control and processing unit in the gauge instead of specialized electronics. That solution of the gauge reduces the needed specialized electronics to a simple computer interface coupling the computer to the measuring head. This also reduced electronics of the measuring head itself, i.e. GM detector circuit, power supplies and electronic circuits to switch on/off driving motors. The functioning and operation of the gauge is controlled by the computer program that can be easily modified if needed. The computer program for the gauge enables automatic measurements of dust concentration. Up to fifty measuring cycles can be easily programmed for a day. The results of measurements are presented in the form of data collection, diagram of dust concentration distribution during one day, diagram of dust distribution during 30 successive days or diagram of average dust concentration distribution during a day which may be computed by combining data of the selected number of measurements. Recalibration of the gauge and checking up of the gauge are also carried out under the program control. (author). 6 refs, 9 figs

  19. COMPARATIVE STUDY OF CLOUD COMPUTING AND MOBILE CLOUD COMPUTING

    OpenAIRE

    Nidhi Rajak*, Diwakar Shukla

    2018-01-01

    Present era is of Information and Communication Technology (ICT) and there are number of researches are going on Cloud Computing and Mobile Cloud Computing such security issues, data management, load balancing and so on. Cloud computing provides the services to the end user over Internet and the primary objectives of this computing are resource sharing and pooling among the end users. Mobile Cloud Computing is a combination of Cloud Computing and Mobile Computing. Here, data is stored in...

  20. Examination of Scanning Electron Microscope and Computed Tomography Images of PICA

    Science.gov (United States)

    Lawson, John W.; Stackpoole, Margaret M.; Shklover, Valery

    2010-01-01

    Micrographs of PICA (Phenolic Impregnated Carbon Ablator) taken using a Scanning Electron Microscope (SEM) and 3D images taken with a Computed Tomography (CT) system are examined. PICA is a carbon fiber based composite (Fiberform ) with a phenolic polymer matrix. The micrographs are taken at different surface depths and at different magnifications in a sample after arc jet testing and show different levels of oxidative removal of the charred matrix (Figs 1 though 13). CT scans, courtesy of Xradia, Inc. of Concord CA, were captured for samples of virgin PICA, charred PICA and raw Fiberform (Fig. 14). We use these images to calculate the thermal conductivity (TC) of these materials using correlation function (CF) methods. CF methods give a mathematical description of how one material is embedded in another and is thus ideally suited for modeling composites like PICA. We will evaluate how the TC of the materials changes as a function of surface depth. This work is in collaboration with ETH-Zurich, which has expertise in high temperature materials and TC modeling (including CF methods).

  1. Electronics pocket book

    CERN Document Server

    Parr, E A

    1981-01-01

    Electronics Pocket Book, Fourth Edition is a nonmathematical presentation of the many varied topics covered by electronics. The book tackles electron physics, electronic components (i.e. resistors, capacitors, and conductors), integrated circuits, and the principles of a.c. and d.c. amplifiers. The text also discusses oscillators, digital circuits, digital computers, and optoelectronics (i.e., sensors, emitters, and devices that utilize light). Communications (such as line and radio communications, transmitters, receivers, and digital techniques); the principles and examples of servosystems; a

  2. Studies of electron cyclotron emission on text

    International Nuclear Information System (INIS)

    Gandy, R.F.

    1990-07-01

    The Auburn University electron cyclotron emission (ECE) system has made many significant contributions to the TEXT experimental program during the past five years. Contributions include electron temperature information used in the following areas of study: electron cyclotron heating (ECH), pellet injection, and impurity/energy transport. Details of the role which the Auburn ECE system has played will now be discussed

  3. Dissociative electron attachment studies on acetone

    International Nuclear Information System (INIS)

    Prabhudesai, Vaibhav S.; Tadsare, Vishvesh; Ghosh, Sanat; Gope, Krishnendu; Davis, Daly; Krishnakumar, E.

    2014-01-01

    Dissociative electron attachment (DEA) to acetone is studied in terms of the absolute cross section for various fragment channels in the electron energy range of 0–20 eV. H − is found to be the most dominant fragment followed by O − and OH − with only one resonance peak between 8 and 9 eV. The DEA dynamics is studied by measuring the angular distribution and kinetic energy distribution of fragment anions using Velocity Slice Imaging technique. The kinetic energy and angular distribution of H − and O − fragments suggest a many body break-up for the lone resonance observed. The ab initio calculations show that electron is captured in the multi-centered anti-bonding molecular orbital which would lead to a many body break-up of the resonance

  4. Numerical simulation methods for electron and ion optics

    International Nuclear Information System (INIS)

    Munro, Eric

    2011-01-01

    This paper summarizes currently used techniques for simulation and computer-aided design in electron and ion beam optics. Topics covered include: field computation, methods for computing optical properties (including Paraxial Rays and Aberration Integrals, Differential Algebra and Direct Ray Tracing), simulation of Coulomb interactions, space charge effects in electron and ion sources, tolerancing, wave optical simulations and optimization. Simulation examples are presented for multipole aberration correctors, Wien filter monochromators, imaging energy filters, magnetic prisms, general curved axis systems and electron mirrors.

  5. Intense electron and ion beams

    CERN Document Server

    Molokovsky, Sergey Ivanovich

    2005-01-01

    Intense Ion and Electron Beams treats intense charged-particle beams used in vacuum tubes, particle beam technology and experimental installations such as free electron lasers and accelerators. It addresses, among other things, the physics and basic theory of intense charged-particle beams; computation and design of charged-particle guns and focusing systems; multiple-beam charged-particle systems; and experimental methods for investigating intense particle beams. The coverage is carefully balanced between the physics of intense charged-particle beams and the design of optical systems for their formation and focusing. It can be recommended to all scientists studying or applying vacuum electronics and charged-particle beam technology, including students, engineers and researchers.

  6. A computationally efficient moment-preserving Monte Carlo electron transport method with implementation in Geant4

    Energy Technology Data Exchange (ETDEWEB)

    Dixon, D.A., E-mail: ddixon@lanl.gov [Los Alamos National Laboratory, P.O. Box 1663, MS P365, Los Alamos, NM 87545 (United States); Prinja, A.K., E-mail: prinja@unm.edu [Department of Nuclear Engineering, MSC01 1120, 1 University of New Mexico, Albuquerque, NM 87131-0001 (United States); Franke, B.C., E-mail: bcfrank@sandia.gov [Sandia National Laboratories, Albuquerque, NM 87123 (United States)

    2015-09-15

    This paper presents the theoretical development and numerical demonstration of a moment-preserving Monte Carlo electron transport method. Foremost, a full implementation of the moment-preserving (MP) method within the Geant4 particle simulation toolkit is demonstrated. Beyond implementation details, it is shown that the MP method is a viable alternative to the condensed history (CH) method for inclusion in current and future generation transport codes through demonstration of the key features of the method including: systematically controllable accuracy, computational efficiency, mathematical robustness, and versatility. A wide variety of results common to electron transport are presented illustrating the key features of the MP method. In particular, it is possible to achieve accuracy that is statistically indistinguishable from analog Monte Carlo, while remaining up to three orders of magnitude more efficient than analog Monte Carlo simulations. Finally, it is shown that the MP method can be generalized to any applicable analog scattering DCS model by extending previous work on the MP method beyond analytical DCSs to the partial-wave (PW) elastic tabulated DCS data.

  7. The effect of electron range on electron beam induced current collection and a simple method to extract an electron range for any generation function

    International Nuclear Information System (INIS)

    Lahreche, A.; Beggah, Y.; Corkish, R.

    2011-01-01

    The effect of electron range on electron beam induced current (EBIC) is demonstrated and the problem of the choice of the optimal electron ranges to use with simple uniform and point generation function models is resolved by proposing a method to extract an electron range-energy relationship (ERER). The results show that the use of these extracted electron ranges remove the previous disagreement between the EBIC curves computed with simple forms of generation model and those based on a more realistic generation model. The impact of these extracted electron ranges on the extraction of diffusion length, surface recombination velocity and EBIC contrast of defects is discussed. It is also demonstrated that, for the case of uniform generation, the computed EBIC current is independent of the assumed shape of the generation volume. -- Highlights: → Effect of electron ranges on modeling electron beam induced current is shown. → A method to extract an electron range for simple form of generation is proposed. → For uniform generation the EBIC current is independent of the choice of it shape. → Uses of the extracted electron ranges remove some existing literature ambiguity.

  8. Computer simulations of upper-hybrid and electron cyclotron resonance heating

    International Nuclear Information System (INIS)

    Lin, A.T.; Lin, C.C.

    1983-01-01

    A 2 1/2 -dimensional relativistic electromagnetic particle code is used to investigate the dynamic behavior of electron heating around the electron cyclotron and upper-hybrid layers when an extraordinary wave is obliquely launched from the high-field side into a magnetized plasma. With a large angle of incidence most of the radiation wave energy converts into electrostatic electron Bernstein waves at the upper-hybrid layer. These mode-converted waves propagate back to the cyclotron layer and deposit their energy in the electrons through resonant interactions dominated first by the Doppler broadening and later by the relativistic mass correction. The line shape for both mechanisms has been observed in the simulations. At a later stage, the relativistic resonance effects shift the peak of the temperature profile to the high-field side. The heating ultimately causes the extraordinary wave to be substantially absorbed by the high-energy electrons. The steep temperature gradient created by the electron cyclotron heating eventually reflects a substantial part of the incident wave energy. The diamagnetic effects due to the gradient of the mode-converted Bernstein wave pressure enhance the spreading of the electron heating from the original electron cyclotron layer

  9. Using electronic surveys in nursing research.

    Science.gov (United States)

    Cope, Diane G

    2014-11-01

    Computer and Internet use in businesses and homes in the United States has dramatically increased since the early 1980s. In 2011, 76% of households reported having a computer, compared with only 8% in 1984 (File, 2013). A similar increase in Internet use has also been seen, with 72% of households reporting access of the Internet in 2011 compared with 18% in 1997 (File, 2013). This emerging trend in technology has prompted use of electronic surveys in the research community as an alternative to previous telephone and postal surveys. Electronic surveys can offer an efficient, cost-effective method for data collection; however, challenges exist. An awareness of the issues and strategies to optimize data collection using web-based surveys is critical when designing research studies. This column will discuss the different types and advantages and disadvantages of using electronic surveys in nursing research, as well as methods to optimize the quality and quantity of survey responses.

  10. Computations on injection into organics - or how to let electrons shine

    NARCIS (Netherlands)

    Uijttewaal, M.A.

    2007-01-01

    This thesis studies various aspects of electron injection into organic light-emitting diodes (OLEDs) using density functional theory and the master equation approach (only the last chapter). The first part of the thesis studies the relation between the work function and the surface stability of a

  11. Development of a computer program to determine the pulse-height distribution in a gamma-ray detector from an arbitrary geometry source -feasibility study

    International Nuclear Information System (INIS)

    Currie, G.D.; Marshall, M.

    1989-03-01

    The feasibility of developing a computer program suitable for evaluating the pulse-height spectrum in a gamma-ray detector from a complex geometry source has been examined. A selection of relevant programs, Monte Carlo radiation transport codes, have been identified and their applicability to this study discussed. It is proposed that the computation be performed in two parts: the evaluation of the photon fluence at the detector using a photon transport code, and calculation of the pulse-height distribution from this spectrum using response functions determined with an electron-photon transport code. The two transport codes selected to perform this procedure are MCNP (Monte Carlo Neutron Photon code), and EGS4 (Electron Gamma Shower code). (Author)

  12. Some recent studies of electron swarms in gases

    International Nuclear Information System (INIS)

    Tagashira, H.

    1992-01-01

    Some recent studies of electron swarms in gases under the action of an electric field are introduced. The studies include a new type of continuity equation for electrons having a form in which the partial derivative of the electron density with respect to position and to time are interchanged, a method to deduce the time-of-flight and arrival-time-spectrum swarm parameters based on a Fourier-transformed Boltzmann equation, an examination of the correspondence between experimental and theoretical electron drift velocities, and an automatic technique to deduce the electron-gas molecule collision cross section from electron drift velocity data. A method for the deduction of electron collision cross sections with gas molecules having vibrational excitation cross sections greater than the elastic momentum transfer cross section by using a gas mixture technique, an integral type of method for solution of the Boltzmann equation with salient numerical stability, a quantitative analysis of the effect of Penning ionisation, and the behaviour of electron swarms under radio frequency electric fields, are also briefly discussed. 28 refs., 3 figs

  13. The study of dynamics of electrons in the presence of large current densities; Etude de la dynamique des electrons en presence de fortes densites de courant

    Energy Technology Data Exchange (ETDEWEB)

    Garcia, G

    2007-11-15

    The runaway electron effect is considered in different fields: nuclear fusion, or the heating of the solar corona. In this thesis, we are interested in runaway electrons in the ionosphere. We consider the issue of electrons moving through an ionospheric gas of positive ions and neutrals under the influence of a parallel electric field. We develop a kinetic model of collisions including electrons/electrons, electrons/ions and electrons/neutrals collisions. We use a Fokker-Planck approach to describe binary collisions between charged particles with a long-range interaction. A computational example is given illustrating the approach to equilibrium and the impact of the different terms. Then, a static electric field is applied in a new sample run. In this run, the electrons move in the z direction, parallel to the electric field. The first results show that all the electron distribution functions are non-Maxwellian. Furthermore, runaway electrons can carry a significant part of the total current density up to 20% of the total current density. Nevertheless, we note that the divergence free of the current density is not conserved. We introduce major changes in order to take into account the variation of the different moments of the ion distribution functions. We observe that the electron distribution functions are still non-Maxwellian. Runaway electrons are created and carry the current density. The core distribution stay at rest. As these electrons undergo less collisions, they increase the plasma conductivity. We make a parametric study. We fit the electron distribution function by two Maxwellian. We show that the time to reach the maximal current density is a key point. Thus, when we increase this time, we modify the temperatures. The current density plays a primary role. When the current density increases, all the moments of the distributions increase: electron density and mean velocity of the suprathermal distribution and the electron temperature of the core and

  14. Carbon footprint of electronic devices

    Science.gov (United States)

    Sloma, Marcin

    2013-07-01

    Paper assesses the greenhouse gas emissions related to the electronic sectors including information and communication technology and media sectors. While media often presents the carbon emission problem of other industries like petroleum industry, the airlines and automobile sectors, plastics and steel manufacturers, the electronics industry must include the increasing carbon footprints caused from their applications like media and entertainment, computers and cooling devices, complex telecommunications networks, cloud computing and powerful mobile phones. In that sense greenhouse gas emission of electronics should be studied in a life cycle perspective, including regular operational electricity use. Paper presents which product groups or processes are major contributors in emission. From available data and extrapolation of existing information we know that the information and communication technology sector produced 1.3% and media sector 1.7% of global gas emissions within production cycle, using the data from 2007.In the same time global electricity use of that sectors was 3.9% and 3.2% respectively. The results indicate that for both sectors operation leads to more gas emissions than manufacture, although impacts from the manufacture is significant, especially in the supply chain. Media electronics led to more emissions than PCs (manufacture and operation). Examining the role of electronics in climate change, including disposal of its waste, will enable the industry to take internal actions, leading to lowering the impact on the climate change within the sector itself.

  15. Electron ray tracing with high accuracy

    International Nuclear Information System (INIS)

    Saito, K.; Okubo, T.; Takamoto, K.; Uno, Y.; Kondo, M.

    1986-01-01

    An electron ray tracing program is developed to investigate the overall geometrical and chromatic aberrations in electron optical systems. The program also computes aberrations due to manufacturing errors in lenses and deflectors. Computation accuracy is improved by (1) calculating electrostatic and magnetic scalar potentials using the finite element method with third-order isoparametric elements, and (2) solving the modified ray equation which the aberrations satisfy. Computation accuracy of 4 nm is achieved for calculating optical properties of the system with an electrostatic lens

  16. Runaway-electron-materials interaction studies

    International Nuclear Information System (INIS)

    Bolt, H.; Miyahara, A.

    1990-03-01

    During the operation of magnetic fusion devices it has been frequently observed that runaway electrons can cause severe damage to plasma facing components. The energy of the runaway electrons could possibly reach several 100 MeV in a next generation device with an energy content in the plasma in the order of 100 MJ. In this study effects of high energy electron - materials interaction were determined by laboratory experiments using particle beam facilities, i.e. the Electron Linear Accelerator of the Institute of Scientific and Industrial Research of Osaka University and the 10 MW Neutral Beam Injection Test Stand of the National Institute for Fusion Science. The experiments and further analyses lead to a first assessment of the damage thresholds of plasma facing materials and components under runaway electron impact. It was found that metals (stainless steel, molybdenum, tungsten) showed grain growth, crack formation and/or melting already below the threshold for crack initiation on graphite (14-33 MJ/m 2 ). Strong erosion of carbon materials would occur above 100 MJ/m 2 . Damage to metal coolant channels can occur already below an energy deposition of 100 MJ/m 2 . The energy deposited in the metal coolant channels depends on the thickness of the plasma facing carbon material D, with the shielding efficiency S of carbon approximately as S∼D 1.15 . (author) 304 refs. 12 tabs. 59 figs

  17. Novel theory of the HD dipole moment. II. Computations

    International Nuclear Information System (INIS)

    Thorson, W.R.; Choi, J.H.; Knudson, S.K.

    1985-01-01

    In the preceding paper we derived a new theory of the dipole moments of homopolar but isotopically asymmetric molecules (such as HD, HT, and DT) in which the electrical asymmetry appears directly in the electronic Hamiltonian (in an appropriate Born-Oppenheimer separation) and the dipole moment may be computed as a purely electronic property. In the present paper we describe variation-perturbation calculations and convergence studies on the dipole moment for HD, which is found to have the value 8.51 x 10 -4 debye at 1.40 a.u. Using the two alternative formulations of the electronic problem, we can provide a test of basis-set adequacy and convergence of the results, and such convergence studies are reported here. We have also computed vibration-rotation transition matrix elements and these are compared with experimental and other theoretical results

  18. Quantitative Study on Computer Self-Efficacy and Computer Anxiety Differences in Academic Major and Residential Status

    Science.gov (United States)

    Binkley, Zachary Wayne McClellan

    2017-01-01

    This study investigates computer self-efficacy and computer anxiety within 61 students across two academic majors, Aviation and Sports and Exercise Science, while investigating the impact residential status, age, and gender has on those two psychological constructs. The purpose of the study is to find if computer self-efficacy and computer anxiety…

  19. Validation of an Improved Computer-Assisted Technique for Mining Free-Text Electronic Medical Records.

    Science.gov (United States)

    Duz, Marco; Marshall, John F; Parkin, Tim

    2017-06-29

    The use of electronic medical records (EMRs) offers opportunity for clinical epidemiological research. With large EMR databases, automated analysis processes are necessary but require thorough validation before they can be routinely used. The aim of this study was to validate a computer-assisted technique using commercially available content analysis software (SimStat-WordStat v.6 (SS/WS), Provalis Research) for mining free-text EMRs. The dataset used for the validation process included life-long EMRs from 335 patients (17,563 rows of data), selected at random from a larger dataset (141,543 patients, ~2.6 million rows of data) and obtained from 10 equine veterinary practices in the United Kingdom. The ability of the computer-assisted technique to detect rows of data (cases) of colic, renal failure, right dorsal colitis, and non-steroidal anti-inflammatory drug (NSAID) use in the population was compared with manual classification. The first step of the computer-assisted analysis process was the definition of inclusion dictionaries to identify cases, including terms identifying a condition of interest. Words in inclusion dictionaries were selected from the list of all words in the dataset obtained in SS/WS. The second step consisted of defining an exclusion dictionary, including combinations of words to remove cases erroneously classified by the inclusion dictionary alone. The third step was the definition of a reinclusion dictionary to reinclude cases that had been erroneously classified by the exclusion dictionary. Finally, cases obtained by the exclusion dictionary were removed from cases obtained by the inclusion dictionary, and cases from the reinclusion dictionary were subsequently reincluded using Rv3.0.2 (R Foundation for Statistical Computing, Vienna, Austria). Manual analysis was performed as a separate process by a single experienced clinician reading through the dataset once and classifying each row of data based on the interpretation of the free

  20. Excess electrons in methanol clusters: Beyond the one-electron picture

    Science.gov (United States)

    Pohl, Gábor; Mones, Letif; Turi, László

    2016-10-01

    We performed a series of comparative quantum chemical calculations on various size negatively charged methanol clusters, ("separators=" CH 3 OH ) n - . The clusters are examined in their optimized geometries (n = 2-4), and in geometries taken from mixed quantum-classical molecular dynamics simulations at finite temperature (n = 2-128). These latter structures model potential electron binding sites in methanol clusters and in bulk methanol. In particular, we compute the vertical detachment energy (VDE) of an excess electron from increasing size methanol cluster anions using quantum chemical computations at various levels of theory including a one-electron pseudopotential model, several density functional theory (DFT) based methods, MP2 and coupled-cluster CCSD(T) calculations. The results suggest that at least four methanol molecules are needed to bind an excess electron on a hydrogen bonded methanol chain in a dipole bound state. Larger methanol clusters are able to form stronger interactions with an excess electron. The two simulated excess electron binding motifs in methanol clusters, interior and surface states, correlate well with distinct, experimentally found VDE tendencies with size. Interior states in a solvent cavity are stabilized significantly stronger than electron states on cluster surfaces. Although we find that all the examined quantum chemistry methods more or less overestimate the strength of the experimental excess electron stabilization, MP2, LC-BLYP, and BHandHLYP methods with diffuse basis sets provide a significantly better estimate of the VDE than traditional DFT methods (BLYP, B3LYP, X3LYP, PBE0). A comparison to the better performing many electron methods indicates that the examined one-electron pseudopotential can be reasonably used in simulations for systems of larger size.

  1. Investigations in space-related molecular biology. [cryo-electron microscopic and diffraction studies on terrestrial and extraterrestrial specimens

    Science.gov (United States)

    Fernandez-Moran, H.; Pritzker, A. N.

    1974-01-01

    Improved instrumentation and preparation techniques for high resolution, high voltage cryo-electron microscopic and diffraction studies on terrestrial and extraterrestrial specimens are reported. Computer correlated ultrastructural and biochemical work on hydrated and dried cell membranes and related biological systems provided information on membrane organization, ice crystal formation and ordered water, RNA virus linked to cancer, lunar rock samples, and organometallic superconducting compounds. Apollo 11, 12, 14, and 15 specimens were analyzed

  2. Study guide to accompany computers data and processing

    CERN Document Server

    Deitel, Harvey M

    1985-01-01

    Study Guide to Accompany Computer and Data Processing provides information pertinent to the fundamental aspects of computers and computer technology. This book presents the key benefits of using computers.Organized into five parts encompassing 19 chapters, this book begins with an overview of the evolution of modern computing systems from the earliest mechanical calculating devices to microchips. This text then introduces computer hardware and describes the processor. Other chapters describe how microprocessors are made and describe the physical operation of computers. This book discusses as w

  3. Electron scattering studies by means of various nuclear models

    International Nuclear Information System (INIS)

    Essaniyazov, Sh.; Juraev, Sh.; Ismatov, E.I.

    2006-01-01

    Full text: Let us consider a general case of various interaction processes of electrons with nuclei. The study of the scattering o electrons of nuclei is the source of information on the structure of nuclei. At collision of fast electrons with nuclei, both elastic and inelastic scattering can be observed. Elastic scattering gives information on the sizes of nuclei, whereas the electrons inelastic scattering processes give important information on the dynamical properties of nuclei. In the first case, the characteristics of excited states, energy levels, their widths and others, and in the second case, momentum distribution of nucleons and other particles in nuclei are studied. Let us denote the momentum and the energy of the incident electron before and after the scattering as k and ε, and k' and ε', respectively. The angle between the vectors k and k' is denoted as θ. The scattering process is characterized by three parameters: k, k' and θ. However, it is convenient to introduce three other parameters instead of the indicated above. They are: energy ω ε - ε' and momentum q = k - k', transferred by electron at scattering, and the scattering angle θ. It is worth of mentioning the two reasons why the study of electron scattering is very effective tool to study the nuclear structure. First of all, the character of electron interaction with nucleus is a well-known electromagnetic interaction of electron with current and charge in nucleus. Secondly, this interaction is relatively weak (e 2 /ℎc) 2 = ω 2 is possible (since the photon mass is zero). In case of electrons, at fixed energy transfer ω various momentum transfer are possible. Therefore, at electron scattering study one can establish the dependence of the matrix elements of q, which are the Fourier-representations of the charge and current densities. Thus, it is possible to determine directly the spatial distribution of charge and current in nucleus. The inelastic scattering is accompanied by

  4. Dissociative electron attachment studies on acetone

    Energy Technology Data Exchange (ETDEWEB)

    Prabhudesai, Vaibhav S., E-mail: vaibhav@tifr.res.in; Tadsare, Vishvesh; Ghosh, Sanat; Gope, Krishnendu; Davis, Daly; Krishnakumar, E. [Tata Institute of Fundamental Research, Homi Bhabha Road, Colaba, Mumbai 400005 (India)

    2014-10-28

    Dissociative electron attachment (DEA) to acetone is studied in terms of the absolute cross section for various fragment channels in the electron energy range of 0–20 eV. H{sup −} is found to be the most dominant fragment followed by O{sup −} and OH{sup −} with only one resonance peak between 8 and 9 eV. The DEA dynamics is studied by measuring the angular distribution and kinetic energy distribution of fragment anions using Velocity Slice Imaging technique. The kinetic energy and angular distribution of H{sup −} and O{sup −} fragments suggest a many body break-up for the lone resonance observed. The ab initio calculations show that electron is captured in the multi-centered anti-bonding molecular orbital which would lead to a many body break-up of the resonance.

  5. Electron-ion correlation effects in ion-atom single ionization

    Energy Technology Data Exchange (ETDEWEB)

    Colavecchia, F.D.; Garibotti, C.R. [Centro Atomico Bariloche and Consejo Nacional de Investigaciones Cientificas y Tecnicas, 8400 San Carlos de Bariloche (Argentina); Gasaneo, G. [Departamento de Fisica, Universidad Nacional del Sur, Av. Alem 1253, 8000 Bahia Blanca (Argentina)

    2000-06-28

    We study the effect of electron-ion correlation in single ionization processes of atoms by ion impact. We present a distorted wave model where the final state is represented by a correlated function solution of a non-separable three-body continuum Hamiltonian, that includes electron-ion correlation as coupling terms of the wave equation. A comparison of the electronic differential cross sections computed with this model with other theories and experimental data reveals that the influence of the electron-ion correlation is more significant for low energy emitted electrons. (author). Letter-to-the-editor.

  6. A coincidence study between photo- and Auger electrons

    International Nuclear Information System (INIS)

    Ricz, S.; Koever, A.; Varga, D.; Molnar, J.; Aksela, S.; Jurvansuu, M.

    2000-01-01

    Complete text of publication follows. The investigation of double differential cross sections of photon induced Auger electrons provides very sensitive method for studying the rearrangement process, especially when the angular correlation between photo- and Auger electrons is also studied. Such type of measurements could reveal a new aspect in studying the electron-electron, hole-electron and photoelectron - Auger electron interactions. It enables one to separate the overlapping Auger lines belonging to different initial holes. The traditional coincidence measurement is very time consuming and causes serious calibration problems. In order to overcome these experimental difficulties a new electron-spectrometer (ESA-22) was developed in ATOMKI, Debrecen in cooperation with the Electron spectroscopy group of University of Oulu, Finland. The analyzer consists of a spherical and a cylindrical part. It is very similar to the ESA-21 analyzer. The main differences is that the focal ring can be set different diameters thus either a series of channel detectors can be used to detect the electrons at different angles or a position sensitive channel plate can be applied for simultaneous angular recording of electrons. Furthermore the outer sphere and cylinder are cut into two parts so the spectrometer is capable to analyze two independent angularly resolved electron spectra (in the 0 deg - 180 deg region) at different energy regions, simultaneously. A special electronic control and data handling electronics and software was worked out to control the analyzer. The first results were presented in. In the last year the ESA-22 electron-spectrometer was transported to the I411 beam line of MAX-II synchrotron in Lund, Sweden. The advanced properties of the spectrometer was investigated by measuring coincidences between the photoelectrons originated from the Ar L 3 subshell and the Ar Auger electrons in the 203-207 eV energy region. Fig. 1 shows the single and the coincidence spectra

  7. Electronic Commerce

    Directory of Open Access Journals (Sweden)

    Slavko Đerić

    2016-12-01

    Full Text Available Electronic commerce can be defined in different ways. Any definition helps to understand and explain that concept as better as possible.. Electronic commerce is a set of procedures and technologies that automate the tasks of financial transactions using electronic means. Also, according to some authors, electronic commerce is defined as a new concept, which is being developed and which includes process of buying and selling or exchanging products, services or information via computer networks, including the Internet. Electronic commerce is not limited just to buying and selling, but it also includes all pre-sales and after-sales ongoing activities along the supply chain. Introducing electronic commerce, using the Internet and Web services in business, realizes the way to a completely new type of economy - internet economy.

  8. Multiprofissional electronic protocol in ophtalmology with enfasis in strabismus

    OpenAIRE

    RIBEIRO, CHRISTIE GRAF; MOREIRA, ANA TEREZA RAMOS; PINTO, JOSÉ SIMÃO DE PAULA; MALAFAIA, OSVALDO

    2016-01-01

    ABSTRACT Objective: to create and validate an electronic database in ophthalmology focused on strabismus, to computerize this database in the form of a systematic data collection software named Electronic Protocol, and to incorporate this protocol into the Integrated System of Electronic Protocols (SINPE(c)). Methods: this is a descriptive study, with the methodology divided into three phases: (1) development of a theoretical ophthalmologic database with emphasis on strabismus; (2) compute...

  9. VLSI electronics microstructure science

    CERN Document Server

    1981-01-01

    VLSI Electronics: Microstructure Science, Volume 3 evaluates trends for the future of very large scale integration (VLSI) electronics and the scientific base that supports its development.This book discusses the impact of VLSI on computer architectures; VLSI design and design aid requirements; and design, fabrication, and performance of CCD imagers. The approaches, potential, and progress of ultra-high-speed GaAs VLSI; computer modeling of MOSFETs; and numerical physics of micron-length and submicron-length semiconductor devices are also elaborated. This text likewise covers the optical linewi

  10. Benchmarking Experimental and Computational Thermochemical Data: A Case Study of the Butane Conformers.

    Science.gov (United States)

    Barna, Dóra; Nagy, Balázs; Csontos, József; Császár, Attila G; Tasi, Gyula

    2012-02-14

    Due to its crucial importance, numerous studies have been conducted to determine the enthalpy difference between the conformers of butane. However, it is shown here that the most reliable experimental values are biased due to the statistical model utilized during the evaluation of the raw experimental data. In this study, using the appropriate statistical model, both the experimental expectation values and the associated uncertainties are revised. For the 133-196 and 223-297 K temperature ranges, 668 ± 20 and 653 ± 125 cal mol(-1), respectively, are recommended as reference values. Furthermore, to show that present-day quantum chemistry is a favorable alternative to experimental techniques in the determination of enthalpy differences of conformers, a focal-point analysis, based on coupled-cluster electronic structure computations, has been performed that included contributions of up to perturbative quadruple excitations as well as small correction terms beyond the Born-Oppenheimer and nonrelativistic approximations. For the 133-196 and 223-297 K temperature ranges, in exceptional agreement with the corresponding revised experimental data, our computations yielded 668 ± 3 and 650 ± 6 cal mol(-1), respectively. The most reliable enthalpy difference values for 0 and 298.15 K are also provided by the computational approach, 680.9 ± 2.5 and 647.4 ± 7.0 cal mol(-1), respectively.

  11. Focusing and guiding intense electron beams by a superconductor tube

    International Nuclear Information System (INIS)

    Roth, P.

    1996-01-01

    An intense electron beam travelling axially through the opening of a superconductor tube was studied. Model calculations showed that the beam is focused by the superconductor tube when the space-charge effect of the beam electrons is compensated. The tube functions as a lens for electrons injected parallel to the tube axis and also for electrons having a small initial radial velocity component. The electron trajectories were computed, and the focal length of the superconductor tube was estimated. (author). 2 figs., 6 refs

  12. Focusing and guiding intense electron beams by a superconductor tube

    Energy Technology Data Exchange (ETDEWEB)

    Roth, P

    1997-12-31

    An intense electron beam travelling axially through the opening of a superconductor tube was studied. Model calculations showed that the beam is focused by the superconductor tube when the space-charge effect of the beam electrons is compensated. The tube functions as a lens for electrons injected parallel to the tube axis and also for electrons having a small initial radial velocity component. The electron trajectories were computed, and the focal length of the superconductor tube was estimated. (author). 2 figs., 6 refs.

  13. Electronic structure of Mo and W investigated with positron annihilation

    Energy Technology Data Exchange (ETDEWEB)

    Dutschke, Markus [Theoretical Physics III, Center for Electronic Correlations and Magnetism, Institute of Physics, University of Augsburg (Germany); Sekania, Michael [Theoretical Physics III, Center for Electronic Correlations and Magnetism, Institute of Physics, University of Augsburg (Germany); Andronikashvili Institute of Physics, Tbilisi (Georgia); Benea, Diana [Faculty of Physics, Babes-Bolyai University, Cluj-Napoca (Romania); Department of Chemistry, Ludwig Maximilian University of Munich (Germany); Ceeh, Hubert; Weber, Joseph A.; Hugenschmidt, Christoph [FRM II, Technische Universitaet Muenchen, Garching (Germany); Chioncel, Liviu [Theoretical Physics III, Center for Electronic Correlations and Magnetism, Institute of Physics, University of Augsburg (Germany); Augsburg Center for Innovative Technologies, University of Augsburg (Germany)

    2016-07-01

    We perform electronic structure calculations to analyze the momentum distribution of the transition metals molybdenum and tungsten. We study the influence of positron-electron and the electron-electron interactions on the shape of the two-dimensional angular correlation of positron annihilation radiation (2D-ACAR) spectra. Our analysis is performed within the framework of the combined Density Functional (DFT) and Dynamical Mean-Field Theory (DMFT). Computed spectra are compared with recent experimental investigations.

  14. Recent Progress in First-Principles Methods for Computing the Electronic Structure of Correlated Materials

    Directory of Open Access Journals (Sweden)

    Fredrik Nilsson

    2018-03-01

    Full Text Available Substantial progress has been achieved in the last couple of decades in computing the electronic structure of correlated materials from first principles. This progress has been driven by parallel development in theory and numerical algorithms. Theoretical development in combining ab initio approaches and many-body methods is particularly promising. A crucial role is also played by a systematic method for deriving a low-energy model, which bridges the gap between real and model systems. In this article, an overview is given tracing the development from the LDA+U to the latest progress in combining the G W method and (extended dynamical mean-field theory ( G W +EDMFT. The emphasis is on conceptual and theoretical aspects rather than technical ones.

  15. Computed tomography as a source of electron density information for radiation treatment planning

    International Nuclear Information System (INIS)

    Skrzynski, Witold; Slusarczyk-Kacprzyk, Wioletta; Bulski, Wojciech; Zielinska-Dabrowska, Sylwia; Wachowicz, Marta; Kukolowicz, Pawel F.

    2010-01-01

    Purpose: to evaluate the performance of computed tomography (CT) systems of various designs as a source of electron density (ρ el ) data for treatment planning of radiation therapy. Material and methods: dependence of CT numbers on relative electron density of tissue-equivalent materials (HU-ρ el relationship) was measured for several general-purpose CT systems (single-slice, multislice, wide-bore multislice), for radiotherapy simulators with a single-slice CT and kV CBCT (cone-beam CT) options, as well as for linear accelerators with kV and MV CBCT systems. Electron density phantoms of four sizes were used. Measurement data were compared with the standard HU-ρ el relationships predefined in two commercial treatment-planning systems (TPS). Results: the HU-ρ el relationships obtained with all of the general-purpose CT scanners operating at voltages close to 120 kV were very similar to each other and close to those predefined in TPS. Some dependency of HU values on tube voltage was observed for bone-equivalent materials. For a given tube voltage, differences in results obtained for different phantoms were larger than those obtained for different CT scanners. For radiotherapy simulators and for kV CBCT systems, the information on ρ el was much less precise because of poor uniformity of images. For MV CBCT, the results were significantly different than for kV systems due to the differing energy spectrum of the beam. Conclusion: the HU-ρ el relationships predefined in TPS can be used for general-purpose CT systems operating at voltages close to 120 kV. For nontypical imaging systems (e.g., CBCT), the relationship can be significantly different and, therefore, it should always be measured and carefully analyzed before using CT data for treatment planning. (orig.)

  16. Electronic Commerce user manual

    Energy Technology Data Exchange (ETDEWEB)

    1992-04-10

    This User Manual supports the Electronic Commerce Standard System. The Electronic Commerce Standard System is being developed for the Department of Defense of the Technology Information Systems Program at the Lawrence Livermore National Laboratory, operated by the University of California for the Department of Energy. The Electronic Commerce Standard System, or EC as it is known, provides the capability for organizations to conduct business electronically instead of through paper transactions. Electronic Commerce and Computer Aided Acquisition and Logistics Support, are two major projects under the DoD`s Corporate Information Management program, whose objective is to make DoD business transactions faster and less costly by using computer networks instead of paper forms and postage. EC runs on computers that use the UNIX operating system and provides a standard set of applications and tools that are bound together by a common command and menu system. These applications and tools may vary according to the requirements of the customer or location and may be customized to meet the specific needs of an organization. Local applications can be integrated into the menu system under the Special Databases & Applications option on the EC main menu. These local applications will be documented in the appendices of this manual. This integration capability provides users with a common environment of standard and customized applications.

  17. Electronic Commerce user manual

    Energy Technology Data Exchange (ETDEWEB)

    1992-04-10

    This User Manual supports the Electronic Commerce Standard System. The Electronic Commerce Standard System is being developed for the Department of Defense of the Technology Information Systems Program at the Lawrence Livermore National Laboratory, operated by the University of California for the Department of Energy. The Electronic Commerce Standard System, or EC as it is known, provides the capability for organizations to conduct business electronically instead of through paper transactions. Electronic Commerce and Computer Aided Acquisition and Logistics Support, are two major projects under the DoD's Corporate Information Management program, whose objective is to make DoD business transactions faster and less costly by using computer networks instead of paper forms and postage. EC runs on computers that use the UNIX operating system and provides a standard set of applications and tools that are bound together by a common command and menu system. These applications and tools may vary according to the requirements of the customer or location and may be customized to meet the specific needs of an organization. Local applications can be integrated into the menu system under the Special Databases Applications option on the EC main menu. These local applications will be documented in the appendices of this manual. This integration capability provides users with a common environment of standard and customized applications.

  18. Advances in imaging and electron physics the scanning transmission electron microscope

    CERN Document Server

    Hawkes, Peter W

    2009-01-01

    Advances in Imaging and Electron Physics merges two long-running serials--Advances in Electronics and Electron Physics and Advances in Optical and Electron Microscopy. This series features extended articles on the physics of electron devices (especially semiconductor devices), particle optics at high and low energies, microlithography, image science and digital image processing, electromagnetic wave propagation, electron microscopy, and the computing methods used in all these domains.  This particular volume presents several timely articles on the scanning transmission electron microscope. Updated with contributions from leading international scholars and industry experts Discusses hot topic areas and presents current and future research trends Provides an invaluable reference and guide for physicists, engineers and mathematicians.

  19. Subcontracting in electronics : from contract manufacturers to providers of electronic manufacturing services (EMS)

    OpenAIRE

    Liemt van, Gijsbert

    2007-01-01

    Discusses how the top contract manufacturers in the electronics industry try to become providers of electronic manufacturing services by deepening and broadening the rage of services that they offer and by diversifying into markets other than computing and telecommunications.

  20. Molecular models of zinc phthalocyanines: semi-empirical molecular orbital computations and physicochemical properties studied by molecular mechanics simulations

    International Nuclear Information System (INIS)

    Gantchev, Tsvetan G.; van Lier, Johan E.; Hunting, Darel J.

    2005-01-01

    To build 3D-molecular models of Zinc-phthalocyanines (ZnPc) and to study their diverse chemical and photosensitization properties, we performed quantum mechanical molecular orbital (MO) semi-empirical (AM1) computations of the ground, excited singlet and triplet states as well as free radical (ionic) species. RHF and UHF (open shell) geometry optimizations led to near-perfect symmetrical ZnPc. Predicted ionization potentials (IP), electron affinities (EA) and lowest electronic transitions of ZnPc are in good agreement with the published experimental and theoretical data. The computation-derived D 4h /D 2h -symmetry 3D-structures of ground and excited states and free radicals of ZnPc, together with the frontier orbital energies and Mulliken electron population analysis enabled us to build robust molecular models. These models were used to predict important chemical-reactivity entities such as global electronegativity (χ), hardness (η) and local softness based on Fukui-functions analysis. Examples of molecular mechanics (MM) applications of the 3D-molecular models are presented as approaches to evaluate solvation free energy (ΔG 0 ) solv and to estimate ground- and excited- state oxidation/reduction potentials as well as intermolecular interactions and stability of ground and excited state dimers (exciplexes) and radical ion-pairs

  1. A kinetic study of solar wind electrons

    International Nuclear Information System (INIS)

    Lie-Svendsen, Oeystein; Leer, Egil

    1996-01-01

    The evolution of the distribution function for a test population of electrons in an isothermal electron-proton corona has been studied using a Fokker-Planck description. The aim is to investigate whether a suprathermal tail forms due to the energy dependence of the Coulomb cross section. We find that a Maxwellian test population, injected into this background close to the coronal base with a temperature equal to that of the background electrons, maintains its shape throughout the transition from collision-dominated to collisionless flow. No significant suprathermal tail in the electron distribution function is seen in the outer corona

  2. Computational Study of Nb-Doped-SnO2/Pt Interfaces: Dopant Segregation, Electronic Transport, and Catalytic Properties

    DEFF Research Database (Denmark)

    Fu, Qiang; Halck, Niels Bendtsen; Hansen, Heine Anton

    2017-01-01

    functional theory and non equilibrium Green's function study, we investigate the Nb segregation at Pt/NTO interfaces under operational electrochemical conditions, and reveal the resulting effects on the electronic transport, as well as the catalytic properties. We find that the Nb dopants tend to aggregate......Carbon black, a state-of-the-art cathode material for proton exchange membrane fuel cells (PEMFCs), suffers from severe corrosion in practical applications. Niobium-doped tin dioxide (NTO) is a promising alternative to support the Pt catalysts at the cathodes. Here, through a combined density....... The electronic conductivities of the Pt/NTO systems are not particularly sensitive to the distance of the Nb dopants relative to the interface, but depend explicitly on the Nb concentration and configuration. Through a dopant induced ligand effect, the NTO substrates can improve the catalytic activity of the Pt...

  3. Creating Electronic Books-Chapters for Computers and Tablets Using Easy Java/JavaScript Simulations, EjsS Modeling Tool

    OpenAIRE

    Wee, Loo Kang

    2015-01-01

    This paper shares my journey (tools used, design principles derived and modeling pedagogy implemented) when creating electronic books-chapters (epub3 format) for computers and tablets using Easy Java/JavaScript Simulations, (old name EJS, new EjsS) Modeling Tool. The theory underpinning this work grounded on learning by doing through dynamic and interactive simulation-models that can be more easily made sense of instead of the static nature of printed materials. I started combining related co...

  4. Sub aqueous electronics of neutrino detector; Podvodnaya ehlektronika nejtrinnogo detektora

    Energy Technology Data Exchange (ETDEWEB)

    Borisovets, B A; Donskikh, L A; Klabukov, A M [and others

    1996-12-31

    Paper describes the systems of measuring electronics of NT-200 neutrino detector designed to carry out investigations in the field of neutrino astrophysics. Correlation measuring electronics unit are presented by two two-level discriminators and coincidence circuit is studied. 6-channel unit of electronic chain covering time-code number recording is designed for data communication into the computer. detector calibration mode is described. 3 refs.

  5. An eye movement study for identification of suitable font characters for presentation on a computer screen.

    Science.gov (United States)

    Banerjee, Jayeeta; Majumdar, Dhurjati; Majumdar, Deepti; Pal, Madhu Sudan

    2010-06-01

    We are experiencing a shifting of media: from the printed paper to the computer screen. This transition is modifying the process of how we read and understand a text. It is very difficult to conclude on suitability of font characters based upon subjective evaluation method only. Present study evaluates the effect of font type on human cognitive workload during perception of individual alphabets on a computer screen. Twenty six young subjects volunteered for this study. Here, subjects have been shown individual characters of different font types and their eye movements have been recorded. A binocular eye movement recorder was used for eye movement recording. The results showed that different eye movement parameters such as pupil diameter, number of fixations, fixation duration were less for font type Verdana. The present study recommends the use of font type Verdana for presentation of individual alphabets on various electronic displays in order to reduce cognitive workload.

  6. Charge dynamics in aluminum oxide thin film studied by ultrafast scanning electron microscopy.

    Science.gov (United States)

    Zani, Maurizio; Sala, Vittorio; Irde, Gabriele; Pietralunga, Silvia Maria; Manzoni, Cristian; Cerullo, Giulio; Lanzani, Guglielmo; Tagliaferri, Alberto

    2018-04-01

    The excitation dynamics of defects in insulators plays a central role in a variety of fields from Electronics and Photonics to Quantum computing. We report here a time-resolved measurement of electron dynamics in 100 nm film of aluminum oxide on silicon by Ultrafast Scanning Electron Microscopy (USEM). In our pump-probe setup, an UV femtosecond laser excitation pulse and a delayed picosecond electron probe pulse are spatially overlapped on the sample, triggering Secondary Electrons (SE) emission to the detector. The zero of the pump-probe delay and the time resolution were determined by measuring the dynamics of laser-induced SE contrast on silicon. We observed fast dynamics with components ranging from tens of picoseconds to few nanoseconds, that fits within the timescales typical of the UV color center evolution. The surface sensitivity of SE detection gives to the USEM the potential of applying pump-probe investigations to charge dynamics at surfaces and interfaces of current nano-devices. The present work demonstrates this approach on large gap insulator surfaces. Copyright © 2018 Elsevier B.V. All rights reserved.

  7. Support for the Core Research Activities and Studies of the Computer Science and Telecommunications Board (CSTB)

    Energy Technology Data Exchange (ETDEWEB)

    Jon Eisenberg, Director, CSTB

    2008-05-13

    The Computer Science and Telecommunications Board of the National Research Council considers technical and policy issues pertaining to computer science (CS), telecommunications, and information technology (IT). The functions of the board include: (1) monitoring and promoting the health of the CS, IT, and telecommunications fields, including attention as appropriate to issues of human resources and funding levels and program structures for research; (2) initiating studies involving CS, IT, and telecommunications as critical resources and sources of national economic strength; (3) responding to requests from the government, non-profit organizations, and private industry for expert advice on CS, IT, and telecommunications issues; and to requests from the government for expert advice on computer and telecommunications systems planning, utilization, and modernization; (4) fostering interaction among CS, IT, and telecommunications researchers and practitioners, and with other disciplines; and providing a base of expertise in the National Research Council in the areas of CS, IT, and telecommunications. This award has supported the overall operation of CSTB. Reports resulting from the Board's efforts have been widely disseminated in both electronic and print form, and all CSTB reports are available at its World Wide Web home page at cstb.org. The following reports, resulting from projects that were separately funded by a wide array of sponsors, were completed and released during the award period: 2007: * Summary of a Workshop on Software-Intensive Systems and Uncertainty at Scale * Social Security Administration Electronic Service Provision: A Strategic Assessment * Toward a Safer and More Secure Cyberspace * Software for Dependable Systems: Sufficient Evidence? * Engaging Privacy and Information Technology in a Digital Age * Improving Disaster Management: The Role of IT in Mitigation, Preparedness, Response, and Recovery 2006: * Renewing U.S. Telecommunications

  8. A computational study on the electronic and field emission properties of Mg and Si doped AlN nanocones

    Science.gov (United States)

    Saedi, Leila; Soleymanabadi, Hamed; Panahyab, Ataollah

    2018-05-01

    Following an experimental work, we explored the effect of replacing an Al atom of an AlN nanocone by Si or Mg atom on its electronic and field emission properties using density functional theory calculations. We found that both Si-doping and Mg-doping increase the electrical conductivity of AlN nanocone, but their influences on the filed emission properties are significantly different. The Si-doping increases the electron concentration of AlN nanocone and results in a large electron mobility and a low work function, whereas Mg-doping leads to a high hole concentration below the conduction level and increases the work function in agreement with the experimental results. It is predicted that Si-doped AlN nanocones show excellent filed emission performance with higher emitted electron current density compared to the pristine AlN nanocone. But the Mg-doping meaningfully decreases the emitted electron current density from the surface of AlN nanocone. The Mg-doping can increase the work function about 41.9% and the Si-doping can decrease it about 6.3%. The Mg-doping and Si-doping convert the AlN nanocone to a p-type and n-type semiconductors, respectively. Our results explain in a molecular level what observed in the experiment.

  9. [COMPUTER ASSISTED DESIGN AND ELECTRON BEAMMELTING RAPID PROTOTYPING METAL THREE-DIMENSIONAL PRINTING TECHNOLOGY FOR PREPARATION OF INDIVIDUALIZED FEMORAL PROSTHESIS].

    Science.gov (United States)

    Liu, Hongwei; Weng, Yiping; Zhang, Yunkun; Xu, Nanwei; Tong, Jing; Wang, Caimei

    2015-09-01

    To study the feasibility of preparation of the individualized femoral prosthesis through computer assisted design and electron beammelting rapid prototyping (EBM-RP) metal three-dimensional (3D) printing technology. One adult male left femur specimen was used for scanning with 64-slice spiral CT; tomographic image data were imported into Mimics15.0 software to reconstruct femoral 3D model, then the 3D model of individualized femoral prosthesis was designed through UG8.0 software. Finally the 3D model data were imported into EBM-RP metal 3D printer to print the individualized sleeve. According to the 3D model of individualized prosthesis, customized sleeve was successfully prepared through the EBM-RP metal 3D printing technology, assembled with the standard handle component of SR modular femoral prosthesis to make the individualized femoral prosthesis. Customized femoral prosthesis accurately matching with metaphyseal cavity can be designed through the thin slice CT scanning and computer assisted design technology. Titanium alloy personalized prosthesis with complex 3D shape, pore surface, and good matching with metaphyseal cavity can be manufactured by the technology of EBM-RP metal 3D printing, and the technology has convenient, rapid, and accurate advantages.

  10. Electron impact scattering study of hypohalous acids HOX (X = F, Cl, Br, I)

    Science.gov (United States)

    Yadav, Hitesh; Bhutadia, Harshad; Prajapati, Dinesh; Desai, Hardik; Vinodkumar, Minaxi; Vinodkumar, P. C.

    2018-05-01

    In this article we aim to report total cross sections (TCS) QT, total elastic cross sections (Qel), total inelastic cross sections (Qinel) i.e. (total ionizations cross sections (Qion)+total electronic excitation cross sections (Qexc)) from threshold of the target to 5000 eV energy range. We have used a well-defined theoretical methodology Spherical Complex Optical Potential (SCOP) to compute QT, Qel and Qinel and Complex Scattering Potential - ionization contribution (CSP - ic) method to report the (Qion). The cross-sectional data reported here for the Hypohalous Acids is for the first time and the present data can become a guideline for the experimentalist to study these targets.

  11. Fifty years old, and still going strong: Transmission electron optical studies of materials

    International Nuclear Information System (INIS)

    Brown, L.M.

    2008-01-01

    Highlights in the history of transmission electron microscopy and scanning transmission electron microscopy include the introduction of diffraction contrast, resolution of periodic lattices by phase contrast and incoherent imaging via the high-angle annular dark-field detector. Convergent-beam electron diffraction and analytical electron microscopy, especially the application of energy-dispersive X-ray and electron energy-loss spectrometry, have provided structural and chemical information in addition to strain contrast from lattice defects. From the outset, novel specimen stages and improvements to aid the operator enhanced the electron-optical engineering provided by the instrument makers. The spatial resolution achieved was mainly determined by the way the instrument was used, and not by the basic resolution limit set by the electron optics. However, the application of computer controlled correction of spherical (and higher order) aberration has resulted in a new generation of instruments capable of sub-Angstrom point-to-point resolution. This improved performance, combined with electron energy-loss spectrometry, promises genuine three-dimensional determination of atomic and electronic structure: an indispensable weapon in the battle to fabricate and control useful nanostructures. The uncertainty principle now fundamentally restricts some of the observations one can make, but much more technical development over the next decades must occur before one can say that the techniques of electron-optical imaging of material structure have reached their fundamental limitations. One can expect remarkable progress over the next few years

  12. Optical computing.

    Science.gov (United States)

    Stroke, G. W.

    1972-01-01

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

  13. The importance of task appropriateness in computer-supported collaborative learning

    Directory of Open Access Journals (Sweden)

    Kathy Buckner

    1999-12-01

    Full Text Available The study of learning in collaborative electronic environments is becoming established as Computer Supported Collaborative Learning (CSCL - an emergent sub-discipline of the more established Computer Supported Co-operative Work (CSCW discipline (Webb, 1995. Using computers for the development of shared understanding through collaboration has been explored by Crook who suggests that success may depend partly on having a clearly specified purpose or goal (Crook, 1994. It is our view that the appropriateness of the task given to the student is central to the success or otherwise of the learning experience. However, the tasks that are given to facilitate collaborative learning in face-toface situations are not always suitable for direct transfer to the electronic medium. It may be necessary to consider redesigning these tasks in relation to the medium in which they are to be undertaken and the functionality of the electronic conferencing software used.

  14. Electronic Processes at Organic−Organic Interfaces: Insight from Modeling and Implications for Opto-electronic Devices †

    KAUST Repository

    Beljonne, David

    2011-02-08

    We report on the recent progress achieved in modeling the electronic processes that take place at interfaces between π-conjugated materials in organic opto-electronic devices. First, we provide a critical overview of the current computational techniques used to assess the morphology of organic: organic heterojunctions; we highlight the compromises that are necessary to handle large systems and multiple time scales while preserving the atomistic details required for subsequent computations of the electronic and optical properties. We then review some recent theoretical advances in describing the ground-state electronic structure at heterojunctions between donor and acceptor materials and highlight the role played by charge-transfer and long-range polarization effects. Finally, we discuss the modeling of the excited-state electronic structure at organic:organic interfaces, which is a key aspect in the understanding of the dynamics of photoinduced electron-transfer processes. © 2010 American Chemical Society.

  15. Electron emission relevant to inner-shell photoionization of condensed water studied by multi-electron coincidence spectroscopy

    Energy Technology Data Exchange (ETDEWEB)

    Hikosaka, Y., E-mail: hikosaka@las.u-toyama.ac.jp [Graduate School of Medicine and Pharmaceutical Sciences, University of Toyama, Toyama 930-0194 (Japan); Mashiko, R.; Konosu, Y.; Soejima, K. [Department of Environmental Science, Niigata University, Niigata 950-2181 (Japan); Shigemasa, E. [UVSOR Facility, Institute for Molecular Science, Okazaki 444-8585 (Japan); SOKENDAI, Okazaki 444-8585 (Japan)

    2016-11-15

    Highlights: • Multi-electron coincidence spectroscopy is applied to the study of electron emissions from condensed H2O molecules. • Coincidence Auger spectra are obtained for different photoelectron energies. • The energy distribution of the slow electrons ejected in the Auger decay is deduced from three-fold coincidences. - Abstract: Multi-electron coincidence spectroscopy using a magnetic-bottle electron spectrometer has been applied to the study of the Auger decay following O1s photoionization of condensed H{sub 2}O molecules. Coincidence Auger spectra are obtained for three different photoelectron energy ranges. In addition, the energy distribution of the slow electrons ejected in the Auger decay of the O1s core hole is deduced from three-fold coincidences.

  16. Students' Computing Use and Study: When More is Less

    Directory of Open Access Journals (Sweden)

    Christine A McLachlan

    2016-02-01

    Full Text Available Since the turn of the century there has been a steady decline in enrolments of students in senior secondary computing classes in Australia. A flow on effect has seen reduced enrolments in tertiary computing courses and the subsequent predictions of shortages in skilled computing professionals. This paper investigates the relationship between students’ computing literacy levels, their use and access to computing tools, and students’ interest in and attitudes to formal computing study. Through the use of secondary data obtained from Australian and international reports, a reverse effect was discovered indicating that the more students used computing tools, the less interested they become in computing studies. Normal 0 false false false EN-AU X-NONE X-NONE

  17. THE DESIGNING OF ELECTRONIC TEACHING-METHODS COMPLEX «GRAPHICS» FOR REALIZATION OF COMPUTER-BASED LEARNING OF ENGINEERING-GRAPHIC DISCIPLINES

    Directory of Open Access Journals (Sweden)

    Іван Нищак

    2015-12-01

    Full Text Available The article contains Theoretical Foundations of designing of author’s electronic educational-methodical complex (EEMC «Graphics», intended to implement the engineering-graphic preparation of future teachers of technology in terms of computer-based learning. The process of designing of electronic educational-methodical complex “Graphics” includes the following successive stages: 1 identification of didactic goals and objectives; 2the designing of patterns of EEMC; 3 the selection of contents and systematization of educational material; 4 the program-technical implementation of EEMC; 5 interface design; 6 expert assessment of quality of EEMC; 7 testing of EEMC; 8 adjusting the software; 9 the development of guidelines and instructions for the use of EEMC.

  18. Electronic Attendance Application Using Raspberry Pi

    International Nuclear Information System (INIS)

    Mohd Dzul Aiman Aslan; Saaidi Ismail; Mohamad Safuan Sulaiman

    2016-01-01

    Raspberry Pi is a cheap mini-computer that officially runs on a Linux distribution Operating System (OS) such as Raspbian. It has many input and output mechanisms simulating a computer which make it useful replacement for a computer system. SimpleCV, an open source python-based image processing software and Telegram, a popular social application provide API that allow communication trough a device such as Raspberry Pi. Combining these two, an electronic attendance has been developed using open source basis, and the electronic attendance also provide enhancement of current system that is to record the person face and sending information through Telegram application. The methodology include gathering requirements on remaining system and test it on Linux which will discuss further. This project is serve as a prototype for enhancement of current Commersial Of The Shelf (COTS) electronic attendance that only record ID of the attendees. In the future, the electronic attendance can be enhanced with many features and should be make in-a-box for commercialization. (author)

  19. Electronic Presentations in the Corporation: How Are They Being Used.

    Science.gov (United States)

    Griffin, Robert E.; And Others

    This study measured the impact of electronic presentations on the business presenter. An electronic presentation was defined as a presentation which made use of a computer, presentation graphics software, and a projection device. A questionnaire was sent to 560 subjects (40% returned) randomly selected from a training and development consortium…

  20. Adaptive oxide electronics: A review

    Science.gov (United States)

    Ha, Sieu D.; Ramanathan, Shriram

    2011-10-01

    Novel information processing techniques are being actively explored to overcome fundamental limitations associated with CMOS scaling. A new paradigm of adaptive electronic devices is emerging that may reshape the frontiers of electronics and enable new modalities. Creating systems that can learn and adapt to various inputs has generally been a complex algorithm problem in information science, albeit with wide-ranging and powerful applications from medical diagnosis to control systems. Recent work in oxide electronics suggests that it may be plausible to implement such systems at the device level, thereby drastically increasing computational density and power efficiency and expanding the potential for electronics beyond Boolean computation. Intriguing possibilities of adaptive electronics include fabrication of devices that mimic human brain functionality: the strengthening and weakening of synapses emulated by electrically, magnetically, thermally, or optically tunable properties of materials.In this review, we detail materials and device physics studies on functional metal oxides that may be utilized for adaptive electronics. It has been shown that properties, such as resistivity, polarization, and magnetization, of many oxides can be modified electrically in a non-volatile manner, suggesting that these materials respond to electrical stimulus similarly as a neural synapse. We discuss what device characteristics will likely be relevant for integration into adaptive platforms and then survey a variety of oxides with respect to these properties, such as, but not limited to, TaOx, SrTiO3, and Bi4-xLaxTi3O12. The physical mechanisms in each case are detailed and analyzed within the framework of adaptive electronics. We then review theoretically formulated and current experimentally realized adaptive devices with functional oxides, such as self-programmable logic and neuromorphic circuits. Finally, we speculate on what advances in materials physics and engineering may

  1. Dose calculation for electrons

    International Nuclear Information System (INIS)

    Hirayama, Hideo

    1995-01-01

    The joint working group of ICRP/ICRU is advancing the works of reviewing the ICRP publication 51 by investigating the data related to radiation protection. In order to introduce the 1990 recommendation, it has been demanded to carry out calculation for neutrons, photons and electrons. As for electrons, EURADOS WG4 (Numerical Dosimetry) rearranged the data to be calculated at the meeting held in PTB Braunschweig in June, 1992, and the question and request were presented by Dr. J.L. Chartier, the responsible person, to the researchers who are likely to undertake electron transport Monte Carlo calculation. The author also has carried out the requested calculation as it was the good chance to do the mutual comparison among various computation codes regarding electron transport calculation. The content that the WG requested to calculate was the absorbed dose at depth d mm when parallel electron beam enters at angle α into flat plate phantoms of PMMA, water and ICRU4-element tissue, which were placed in vacuum. The calculation was carried out by the versatile electron-photon shower computation Monte Carlo code, EGS4. As the results, depth dose curves and the dependence of absorbed dose on electron energy, incident angle and material are reported. The subjects to be investigated are pointed out. (K.I.)

  2. Feasibility of replacing patient specific cutouts with a computer-controlled electron multileaf collimator

    International Nuclear Information System (INIS)

    Eldib, Ahmed; Jin Lihui; Li Jinsheng; Ma, C-M Charlie

    2013-01-01

    A motorized electron multileaf collimator (eMLC) was developed as an add-on device to the Varian linac for delivery of advanced electron beam therapy. It has previously been shown that electron beams collimated by an eMLC have very similar penumbra to those collimated by applicators and cutouts. Thus, manufacturing patient specific cutouts would no longer be necessary, resulting in the reduction of time taken in the cutout fabrication process. Moreover, cutout construction involves handling of toxic materials and exposure to toxic fumes that are usually generated during the process, while the eMLC will be a pollution-free device. However, undulation of the isodose lines is expected due to the finite size of the eMLC. Hence, the provided planned target volume (PTV) shape will not exactly follow the beam's-eye-view of the PTV, but instead will make a stepped approximation to the PTV shape. This may be a problem when the field edge is close to a critical structure. Therefore, in this study the capability of the eMLC to achieve the same clinical outcome as an applicator/cutout combination was investigated based on real patient computed tomographies (CTs). An in-house Monte Carlo based treatment planning system was used for dose calculation using ten patient CTs. For each patient, two plans were generated; one with electron beams collimated using the applicator/cutout combination; and the other plan with beams collimated by the eMLC. Treatment plan quality was compared for each patient based on dose distribution and dose–volume histogram. In order to determine the optimal position of the leaves, the impact of the different leaf positioning strategies was investigated. All plans with both eMLC and cutouts were generated such that 100% of the target volume receives at least 90% of the prescribed dose. Then the percentage difference in dose between both delivery techniques was calculated for all the cases. The difference in the dose received by 10% of the volume of the

  3. Feasibility of replacing patient specific cutouts with a computer-controlled electron multileaf collimator

    Science.gov (United States)

    Eldib, Ahmed; Jin, Lihui; Li, Jinsheng; Ma, C.-M. Charlie

    2013-08-01

    A motorized electron multileaf collimator (eMLC) was developed as an add-on device to the Varian linac for delivery of advanced electron beam therapy. It has previously been shown that electron beams collimated by an eMLC have very similar penumbra to those collimated by applicators and cutouts. Thus, manufacturing patient specific cutouts would no longer be necessary, resulting in the reduction of time taken in the cutout fabrication process. Moreover, cutout construction involves handling of toxic materials and exposure to toxic fumes that are usually generated during the process, while the eMLC will be a pollution-free device. However, undulation of the isodose lines is expected due to the finite size of the eMLC. Hence, the provided planned target volume (PTV) shape will not exactly follow the beam's-eye-view of the PTV, but instead will make a stepped approximation to the PTV shape. This may be a problem when the field edge is close to a critical structure. Therefore, in this study the capability of the eMLC to achieve the same clinical outcome as an applicator/cutout combination was investigated based on real patient computed tomographies (CTs). An in-house Monte Carlo based treatment planning system was used for dose calculation using ten patient CTs. For each patient, two plans were generated; one with electron beams collimated using the applicator/cutout combination; and the other plan with beams collimated by the eMLC. Treatment plan quality was compared for each patient based on dose distribution and dose-volume histogram. In order to determine the optimal position of the leaves, the impact of the different leaf positioning strategies was investigated. All plans with both eMLC and cutouts were generated such that 100% of the target volume receives at least 90% of the prescribed dose. Then the percentage difference in dose between both delivery techniques was calculated for all the cases. The difference in the dose received by 10% of the volume of the

  4. Educational Systems Design Implications of Electronic Publishing.

    Science.gov (United States)

    Romiszowski, Alexander J.

    1994-01-01

    Discussion of electronic publishing focuses on the four main purposes of media in general: communication, entertainment, motivation, and education. Highlights include electronic journals and books; hypertext; user control; computer graphics and animation; electronic games; virtual reality; multimedia; electronic performance support;…

  5. The history of computed tomography

    International Nuclear Information System (INIS)

    Bull, J.

    1980-01-01

    New scientific discoveries are often made by the synthetising of other discoveries. Computed tomography is such an example. The three necessary elements were: 1/ the fact that certain simple crystals scintillate when exposed to X-rays, 2/ the advent of electronics and 3/ that of computers. The fact that X-rays cause crystals to scintillate was learnt very shortly after Roentgen's discovery, electronics and computers coming very much later. To put all these together and apply them to diagnostic radiology, and at the same time dismiss the concept so firmly ingrained in everyone's mind that an X-ray picture must be produced on photographic film, required a genius. (orig./VJ) [de

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

    Science.gov (United States)

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

    2015-09-08

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

  7. LabVIEW Serial Driver Software for an Electronic Load

    Science.gov (United States)

    Scullin, Vincent; Garcia, Christopher

    2003-01-01

    A LabVIEW-language computer program enables monitoring and control of a Transistor Devices, Inc., Dynaload WCL232 (or equivalent) electronic load via an RS-232 serial communication link between the electronic load and a remote personal computer. (The electronic load can operate at constant voltage, current, power consumption, or resistance.) The program generates a graphical user interface (GUI) at the computer that looks and acts like the front panel of the electronic load. Once the electronic load has been placed in remote-control mode, this program first queries the electronic load for the present values of all its operational and limit settings, and then drops into a cycle in which it reports the instantaneous voltage, current, and power values in displays that resemble those on the electronic load while monitoring the GUI images of pushbuttons for control actions by the user. By means of the pushbutton images and associated prompts, the user can perform such operations as changing limit values, the operating mode, or the set point. The benefit of this software is that it relieves the user of the need to learn one method for operating the electronic load locally and another method for operating it remotely via a personal computer.

  8. The development of technology for recycling of electronic scrap

    Energy Technology Data Exchange (ETDEWEB)

    Yu, Hyo-Shin; Kim, Won-Baek; Sohn, Yong-Uhn [Korea Institute of Geology Mining and Materials, Taejon (KR)] (and others)

    1999-12-01

    Electronic devices, especially computer becomes an essential tools for home and industries entering the information era. The number of computers exceed over 100 million, hence, the amount of end of life(EOL) computer and electronic scrap is increasing. These wastes and scraps include products rejected from manufacturing processes and obstacle computers. Owing to a short life cycle of electronic products and rapid growth of electronic industries, the number of domestic EOL computers goes beyond a million and its disposal causes an environmental problems. Therefore, this recycling is considered to play an important role from the viewpoint of environmental preservation as well as reusable resources. The process development for the recovery of valuable materials and minimization of waste from electronic scrap has been carried out. In the first year of three year project, physical separation such as shredding, crushing, and magnetic separation is established to reclaim valuable materials effectively. Then, hydro- and pyrometallurgical processes are employed to recover valuable metals from electronic scrap. First, metallic and nonmetallic portion are separated from PCBs by a newly designed shredder to prevent hazardous organic materials from further chemical treatment. The optimum conditions for each unit process were found in terms of separation ratio, energy consumption, recovery rate, etc. (author). 92 refs., 24 tabs., 39 figs.

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

    Energy Technology Data Exchange (ETDEWEB)

    Linnanto, Juha Matti [Institute of Physics, University of Tartu, Riia 142, 51014 Tartu (Estonia); Freiberg, Arvi [Institute of Physics, University of Tartu, Riia 142, 51014 Tartu, Estonia and Institute of Molecular and Cell Biology, University of Tartu, Riia 23, 51010 Tartu (Estonia)

    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.

  10. Transmission electron microscope study of neutron irradiation-induced defects in silicon

    International Nuclear Information System (INIS)

    Oshima, Ryuichiro; Kawano, Tetsuya; Fujimoto, Ryoji

    1994-01-01

    Commercial Czochralski-grown silicon (Cz-Si) and float-zone silicon (Fz-Si) wafers were irradiated with fission neutrons at various fluences from 10 19 to 10 22 n/cm 2 at temperatures ranging from 473 K to 1043 K. The irradiation induced defect structures were examined by transmission electron microscopy and ultra high voltage electron microscopy, which were compared with Marlowe code computer simulation results. It was concluded that the vacancy-type damage structure formed at 473 K were initiated from collapse of vacancy-rich regions of cascades, while interstitial type defect clusters formed by irradiation above 673 K were associated with interstitial oxygen atoms and free interstitials which diffused out of the cascades. Complex defect structures were identified to consist of {113} and {111} planar faults by the parallel beam illumination diffraction analysis. (author)

  11. Computational simulation of electron and ion beams interaction with solid high-molecular dielectrics and inorganic glasses

    International Nuclear Information System (INIS)

    Milyavskiy, V.V.

    1998-01-01

    Numerical investigation of interaction of electron beams (with the energy within the limits 100 keV--20 MeV) and ion beams (with the energy over the range 1 keV--50 MeV) with solid high-molecular dielectrics and inorganic glasses is performed. Note that the problem of interaction of electron beams with glass optical covers is especially interesting in connection with the problem of radiation protection of solar power elements on cosmic satellites and stations. For computational simulation of the above-mentioned processes a mathematical model was developed, describing the propagation of particle beams through the sample thickness, the accumulation and relaxation of volume charge and shock-wave processes, as well as the evolution of electric field in the sample. The calculation of energy deposition by electron beam in a target in the presence of nonuniform electric field was calculated with the assistance of the semiempirical procedure, formerly proposed by author of this work. Propagation of the low energy ions through the sample thickness was simulated using Pearson IV distribution. Damage distribution, ionization distribution and range distribution was taken into account. Propagation of high energy ions was calculated in the approximation of continuous deceleration. For description of hydrodynamic processes the system of equations of continuum mechanics in elastic-plastic approximation and the wide-range equation of state were used

  12. Levy-Lieb-Based Monte Carlo Study of the Dimensionality Behaviour of the Electronic Kinetic Functional

    Directory of Open Access Journals (Sweden)

    Seshaditya A.

    2017-06-01

    Full Text Available We consider a gas of interacting electrons in the limit of nearly uniform density and treat the one dimensional (1D, two dimensional (2D and three dimensional (3D cases. We focus on the determination of the correlation part of the kinetic functional by employing a Monte Carlo sampling technique of electrons in space based on an analytic derivation via the Levy-Lieb constrained search principle. Of particular interest is the question of the behaviour of the functional as one passes from 1D to 3D; according to the basic principles of Density Functional Theory (DFT the form of the universal functional should be independent of the dimensionality. However, in practice the straightforward use of current approximate functionals in different dimensions is problematic. Here, we show that going from the 3D to the 2D case the functional form is consistent (concave function but in 1D becomes convex; such a drastic difference is peculiar of 1D electron systems as it is for other quantities. Given the interesting behaviour of the functional, this study represents a basic first-principle approach to the problem and suggests further investigations using highly accurate (though expensive many-electron computational techniques, such as Quantum Monte Carlo.

  13. Direct electron and ion fluid computation of high electrostatic fields in dense inhomogeneous plasmas with subsequent nonlinear optical and dynamical laser interaction

    International Nuclear Information System (INIS)

    Lalousis, P.

    1984-01-01

    Nonthermal direct electrodynamic interaction between laser energy and a fully ionized plasma was studied. The particular emphasis is on the action of nonlinear forces, in which the optical electromagnetic fields act on the plasma electrons which then transfer their energy to the ions electrostatically. Instead of the usual single fluid model, the plasma is treated as two separate conducting fluids for electrons and ions, coupled by momentum and Coulomb interactions. The equations governing the two fluids are derived from first principles, and numerical algorithms for computing these equations are developed, enabling the plasma oscillatons to be resolved and studied. Fully ionized plasma expansion without laser irradiation is studied first numerically. Remarkable damping mechanisms by coupling to ion oscillations have been observed. Inhomogeneities in densities of the two fluids result in large electrostatic fields and double layers are generated. There is quite close agreement between numerically calculated electrostatic fields and analytical solutions. Laser interaction with fully ionized plasma is also studied numerically. The generation of cavitons is numerically observed, and it is inferred that laser plasma interactions produce very high electrostatic fields in the vicinity of cavitons. It is further shown that charge neutrality is not necessarily maintained in a caviton

  14. Transmission Electron Microscopy Studies of Electron-Selective Titanium Oxide Contacts in Silicon Solar Cells

    KAUST Repository

    Ali, Haider; Yang, Xinbo; Weber, Klaus; Schoenfeld, Winston V.; Davis, Kristopher O.

    2017-01-01

    In this study, the cross-section of electron-selective titanium oxide (TiO2) contacts for n-type crystalline silicon solar cells were investigated by transmission electron microscopy. It was revealed that the excellent cell efficiency of 21

  15. Studying the electronic customer relationship management and its ...

    African Journals Online (AJOL)

    Studying the electronic customer relationship management and its effect on bank quality outcomes. ... Journal of Fundamental and Applied Sciences ... Keywords: Electronic Banking, Service Quality, Customer Satisfaction, Management of

  16. Factors That Impact Nurses’ Utilization of Electronic Mail (E-Mail).

    Science.gov (United States)

    1998-05-21

    of a system but did little to influence behavior. A study by Golden, Beauclair , & Sussman (1992) surveyed 200 electronic mail account holders at an...Aldine Publishing. Golden, P. A., Beauclair , R., & Sussman, L. (1992). Factors affecting electronic mail use. Computers in Human Behavior, 8, 297-311

  17. Computer stress study of bone with computed tomography

    International Nuclear Information System (INIS)

    Linden, M.J.; Marom, S.A.; Linden, C.N.

    1986-01-01

    A computer processing tool has been developed which, together with a finite element program, determines the stress-deformation pattern in a long bone, utilizing Computed Tomography (CT) data files for the geometry and radiographic density information. The geometry, together with mechanical properties and boundary conditions: loads and displacements, comprise the input of the Finite element (FE) computer program. The output of the program is the stresses and deformations in the bone. The processor is capable of developing an accurate three-dimensional finite element model from a scanned human long bone due to the CT high pixel resolution and the local mechanical properties determined from the radiographic densities of the scanned bone. The processor, together with the finite element program, serves first as an analysis tool towards improved understanding of bone function and remodelling. In this first stage, actual long bones may be scanned and analyzed under applied loads and displacements, determined from existing gait analyses. The stress-deformation patterns thus obtained may be used for studying the biomechanical behavior of particular long bones such as bones with implants and with osteoporosis. As a second stage, this processor may serve as a diagnostic tool for analyzing the biomechanical response of a specific patient's long long bone under applied loading by utilizing a CT data file of the specific bone as an input to the processor with the FE program

  18. Effective electronic-only Kohn–Sham equations for the muonic molecules

    Science.gov (United States)

    Rayka, Milad; Goli, Mohammad; Shahbazian, Shant

    A set of effective electronic-only Kohn-Sham (EKS) equations are derived for the muonic molecules (containing a positively charged muon), which are completely equivalent to the coupled electronic-muonic Kohn-Sham equations derived previously within the framework of the Nuclear-Electronic Orbital density functional theory (NEO-DFT). The EKS equations contain effective non-coulombic external potentials depending on parameters describing muon vibration, which are optimized during the solution of the EKS equations making muon KS orbital reproducible. It is demonstrated that the EKS equations are derivable from a certain class of effective electronic Hamiltonians through applying the usual Hohenberg-Kohn theorems revealing a duality between the NEO-DFT and the effective electronic-only DFT methodologies. The EKS equations are computationally applied to a small set of muoniated organic radicals and it is demonstrated that a mean effective potential maybe derived for this class of muonic species while an electronic basis set is also designed for the muon. These computational ingredients are then applied to muoniated ferrocenyl radicals, which had been previously detected experimentally through adding muonium atom to ferrocene. In line with previous computational studies, from the six possible species the staggered conformer, where the muon is attached to the exo position of the cyclopentadienyl ring, is deduced to be the most stable ferrocenyl radical.

  19. Effective electronic-only Kohn-Sham equations for the muonic molecules.

    Science.gov (United States)

    Rayka, Milad; Goli, Mohammad; Shahbazian, Shant

    2018-03-28

    A set of effective electronic-only Kohn-Sham (EKS) equations are derived for the muonic molecules (containing a positively charged muon), which are completely equivalent to the coupled electronic-muonic Kohn-Sham equations derived previously within the framework of the nuclear-electronic orbital density functional theory (NEO-DFT). The EKS equations contain effective non-coulombic external potentials depending on parameters describing the muon's vibration, which are optimized during the solution of the EKS equations making the muon's KS orbital reproducible. It is demonstrated that the EKS equations are derivable from a certain class of effective electronic Hamiltonians through applying the usual Hohenberg-Kohn theorems revealing a "duality" between the NEO-DFT and the effective electronic-only DFT methodologies. The EKS equations are computationally applied to a small set of muoniated organic radicals and it is demonstrated that a mean effective potential may be derived for this class of muonic species while an electronic basis set is also designed for the muon. These computational ingredients are then applied to muoniated ferrocenyl radicals, which had been previously detected experimentally through adding a muonium atom to ferrocene. In line with previous computational studies, from the six possible species, the staggered conformer, where the muon is attached to the exo position of the cyclopentadienyl ring, is deduced to be the most stable ferrocenyl radical.

  20. A study of general practitioners' perspectives on electronic medical records systems in NHSScotland.

    Science.gov (United States)

    Bouamrane, Matt-Mouley; Mair, Frances S

    2013-05-21

    Primary care doctors in NHSScotland have been using electronic medical records within their practices routinely for many years. The Scottish Health Executive eHealth strategy (2008-2011) has recently brought radical changes to the primary care computing landscape in Scotland: an information system (GPASS) which was provided free-of-charge by NHSScotland to a majority of GP practices has now been replaced by systems provided by two approved commercial providers. The transition to new electronic medical records had to be completed nationally across all health-boards by March 2012. We carried out 25 in-depth semi-structured interviews with primary care doctors to elucidate GPs' perspectives on their practice information systems and collect more general information on management processes in the patient surgical pathway in NHSScotland. We undertook a thematic analysis of interviewees' responses, using Normalisation Process Theory as the underpinning conceptual framework. The majority of GPs' interviewed considered that electronic medical records are an integral and essential element of their work during the consultation, playing a key role in facilitating integrated and continuity of care for patients and making clinical information more accessible. However, GPs expressed a number of reservations about various system functionalities - for example: in relation to usability, system navigation and information visualisation. Our study highlights that while electronic information systems are perceived as having important benefits, there remains substantial scope to improve GPs' interaction and overall satisfaction with these systems. Iterative user-centred improvements combined with additional training in the use of technology would promote an increased understanding, familiarity and command of the range of functionalities of electronic medical records among primary care doctors.

  1. Materials Frontiers to Empower Quantum Computing

    Energy Technology Data Exchange (ETDEWEB)

    Taylor, Antoinette Jane [Los Alamos National Lab. (LANL), Los Alamos, NM (United States); Sarrao, John Louis [Los Alamos National Lab. (LANL), Los Alamos, NM (United States); Richardson, Christopher [Laboratory for Physical Sciences, College Park, MD (United States)

    2015-06-11

    This is an exciting time at the nexus of quantum computing and materials research. The materials frontiers described in this report represent a significant advance in electronic materials and our understanding of the interactions between the local material and a manufactured quantum state. Simultaneously, directed efforts to solve materials issues related to quantum computing provide an opportunity to control and probe the fundamental arrangement of matter that will impact all electronic materials. An opportunity exists to extend our understanding of materials functionality from electronic-grade to quantum-grade by achieving a predictive understanding of noise and decoherence in qubits and their origins in materials defects and environmental coupling. Realizing this vision systematically and predictively will be transformative for quantum computing and will represent a qualitative step forward in materials prediction and control.

  2. Diffraction of high energy electrons

    International Nuclear Information System (INIS)

    Bourret, A.

    1981-10-01

    The diffraction of electrons by a crystal is examined to study its structure. As the electron-substance interaction is strong, it must be treated in a dynamic manner. Using the N waves theory and physical optics the base equations giving the wave at the outlet are deduced for a perfect crystal and their equivalence is shown. The more complex case of an imperfect crystal is then envisaged in these two approaches. In both cases, only the diffraction of high energy electrons ( > 50 KeV) are considered since in the diffraction of slow electrons back scattering cannot be ignored. Taking into account an increasingly greater number of beams, through fast calculations computer techniques, enables images to be simulated in very varied conditions. The general use of the Fast Fourier Transform has given a clear cut practical advantage to the multi-layer method [fr

  3. Sculpturing the electron wave function using nanoscale phase masks

    Energy Technology Data Exchange (ETDEWEB)

    Shiloh, Roy, E-mail: royshilo@post.tau.ac.il; Lereah, Yossi; Lilach, Yigal; Arie, Ady

    2014-09-15

    Electron beams are extensively used in lithography, microscopy, material studies and electronic chip inspection. Today, beams are mainly shaped using magnetic or electric forces, enabling only simple shaping tasks such as focusing or scanning. Recently, binary amplitude gratings achieved complex shapes. These, however, generate multiple diffraction orders, hence the desired shape, appearing only in one order, retains little of the beam energy. Here we demonstrate a method in electron-optics for arbitrarily shaping electron beams into a single desired shape, by precise patterning of a thin-membrane. It is conceptually similar to shaping light beams using refractive or diffractive glass elements such as lenses or holograms – rather than applying electromagnetic forces, the beam is controlled by spatially modulating its wavefront. Our method allows for nearly-maximal energy transference to the designed shape, and may avoid physical damage and charging effects that are the scorn of commonly-used (e.g. Zernike and Hilbert) phase-plates. The experimental demonstrations presented here – on-axis Hermite–Gauss and Laguerre–Gauss (vortex) beams, and computer-generated holograms – are a first example of nearly-arbitrary manipulation of electron beams. Our results herald exciting prospects for microscopic material studies, enables electron lithography with fixed sample and beam and high resolution electronic chip inspection by structured electron illumination. - Highlights: • Nanoscale-patterned membranes are used to shape electron beams. • Designing on-axis phase plates outside the back focal plane is possible. • Computer-generated holograms enable nearly-arbitrary beam shaping. • Applications in microscopy, lithography, chip inspection and material sciences.

  4. Health workers' knowledge of and attitudes towards computer applications in rural African health facilities.

    Science.gov (United States)

    Sukums, Felix; Mensah, Nathan; Mpembeni, Rose; Kaltschmidt, Jens; Haefeli, Walter E; Blank, Antje

    2014-01-01

    The QUALMAT (Quality of Maternal and Prenatal Care: Bridging the Know-do Gap) project has introduced an electronic clinical decision support system (CDSS) for pre-natal and maternal care services in rural primary health facilities in Burkina Faso, Ghana, and Tanzania. To report an assessment of health providers' computer knowledge, experience, and attitudes prior to the implementation of the QUALMAT electronic CDSS. A cross-sectional study was conducted with providers in 24 QUALMAT project sites. Information was collected using structured questionnaires. Chi-squared tests and one-way ANOVA describe the association between computer knowledge, attitudes, and other factors. Semi-structured interviews and focus groups were conducted to gain further insights. A total of 108 providers responded, 63% were from Tanzania and 37% from Ghana. The mean age was 37.6 years, and 79% were female. Only 40% had ever used computers, and 29% had prior computer training. About 80% were computer illiterate or beginners. Educational level, age, and years of work experience were significantly associated with computer knowledge (pworkplace. Given the low levels of computer knowledge among rural health workers in Africa, it is important to provide adequate training and support to ensure the successful uptake of electronic CDSSs in these settings. The positive attitudes to computers found in this study underscore that also rural care providers are ready to use such technology.

  5. Simulator program as a form of implementation of electronic teaching tools for self-study of foreign students at the stage of pre-university training

    Directory of Open Access Journals (Sweden)

    Andriy O. Savel'ev

    2015-06-01

    Full Text Available Questions of empowerment the organization of classroom and extracurricular self-study of foreign students at the stage of pre-university training through the implementation of electronic teaching tools as a component of computer training facilities in educational process are considered. Classification of modern electronic teaching tools as a component of computer hardware training, developed on the basis of modern information and communication technologies is offered. Version of program-simulator "Introductory course" is offered. The program is created by means of WEB-programming and uses training material of introductory course. Introductory course is one of the most important elements of teaching of scientific style of speech within the language training for the foreign students at the preparatory faculty.

  6. Creating an Electronic Reference and Information Database for Computer-aided ECM Design

    Science.gov (United States)

    Nekhoroshev, M. V.; Pronichev, N. D.; Smirnov, G. V.

    2018-01-01

    The paper presents a review on electrochemical shaping. An algorithm has been developed to implement a computer shaping model applicable to pulse electrochemical machining. For that purpose, the characteristics of pulse current occurring in electrochemical machining of aviation materials have been studied. Based on integrating the experimental results and comprehensive electrochemical machining process data modeling, a subsystem for computer-aided design of electrochemical machining for gas turbine engine blades has been developed; the subsystem was implemented in the Teamcenter PLM system.

  7. Computer Anti-forensics Methods and their Impact on Computer Forensic Investigation

    OpenAIRE

    Pajek, Przemyslaw; Pimenidis, Elias

    2009-01-01

    Electronic crime is very difficult to investigate and prosecute, mainly\\ud due to the fact that investigators have to build their cases based on artefacts left\\ud on computer systems. Nowadays, computer criminals are aware of computer forensics\\ud methods and techniques and try to use countermeasure techniques to efficiently\\ud impede the investigation processes. In many cases investigation with\\ud such countermeasure techniques in place appears to be too expensive, or too\\ud time consuming t...

  8. Trade-related Electronic Commerce Issues in the OECD

    OpenAIRE

    Chang-In Yoon

    1998-01-01

    The trade committee of Organization for Economic Cooperation and Development (OECD) has begun the study of the trade related to electronic commerce since 1997. The scale of the study on one hand has avoided the fact of copy and duplication of WTO and its organizational principles, on the other hand it has played a supplementary and supportive function. At present, digital-related product, such as computers, software and travel is the key point to the trade which resorts to electronic commerce...

  9. Determination of the secondary energy from the electron beam with a flattening foil by computer. Percentage depth dose curve fitting using the specific higher order polynomial

    Energy Technology Data Exchange (ETDEWEB)

    Kawakami, H [Kyushu Univ., Beppu, Oita (Japan). Inst. of Balneotherapeutics

    1980-09-01

    A computer program written in FORTRAN is described for determining the secondary energy of the electron beam which passed through a flattening foil, using a time-sharing computer service. The procedure of this program is first to fit the specific higher order polynomial to the measured percentage depth dose curve. Next, the practical range is evaluated by the point of intersection R of the line tangent to the fitted curve at the inflection point P and the given dose E, as shown in Fig. 2. Finally, the secondary energy corresponded to the determined practical range can be obtained by the experimental equation (2.1) between the practial range R (g/cm/sup 2/) and the electron energy T (MeV). A graph for the fitted polynomial with the inflection points and the practical range can be plotted on a teletype machine by request of user. In order to estimate the shapes of percentage depth dose curves correspond to the electron beams of different energies, we tried to find some specific functional relationships between each coefficient of the fitted seventh-degree equation and the incident electron energies. However, exact relationships could not be obtained for irreguarity among these coefficients.

  10. The electron-neutrino system, ch. 3

    International Nuclear Information System (INIS)

    Kox, A.J.

    1976-01-01

    Relativistic kinetic gas theory is applied to a mixture of electrons and electronic neutrinos. The phenomena of diffusion are especially studied in this system, assuming properties comparable to those of the universe in the lepton era as assumed in the hot big bang theory: a hot (Tapproximately 10 12 K), dense (n = 10 38 ) mixture, colliding elastically. An expression for the diffusion coefficient is derived and numerical values are computed as a function of the reduced temperature z -1 = kT/mc 2 , assuming equal number densities

  11. High resolution electron microscopy and electron diffraction of YBa2Cu3O(7-x)

    International Nuclear Information System (INIS)

    Krakow, W.; Shaw, T.M.

    1988-01-01

    Experimental high resolution electron micrographs and computer simulation experiments have been used to evaluate the visibility of the atomic constituents of YBa 2 Cu 3 O(7-x). In practice, the detection of oxygen has not been possible in contradiction to that predicted by modelling of perfect crystalline material. Preliminary computer experiments of the electron diffraction patterns when oxygen vacancies are introduced on the Cu-O sheets separating Ba layers show the diffuse streaks characteristic of short range ordering. 7 references

  12. Aromaticity and stability going in opposite directions: An energetic, structural, magnetic and electronic study of aminopyrimidines

    International Nuclear Information System (INIS)

    Ribeiro da Silva, Manuel A.V.; Galvão, Tiago L.P.; Rocha, Inês M.; Santos, Ana Filipa L.O.M.

    2012-01-01

    Highlights: ► Δ f H m o (cr) of 2,4-diaminopyrimidine and 2,4,6-triaminopyrimidine were obtained by combustion calorimetry. ► Sublimation thermodynamics of the compounds was studied by Knudsen effusion technique. ► Ab initio computational calculations were performed for mono-, di- and triaminopyrimidine isomers. ► Molecular energetics were correlated with several criteria of aromaticity. ► The influence of intramolecular hydrogen bonds was explored. - Abstract: The relation between molecular energetics and aromaticity was investigated for the interaction between the amino functional group and the nitrogen atoms of the pyridine and pyrimidine rings, using experimental thermodynamic techniques and computational geometries, enthalpies, chemical shifts, atomic charges and the Quantum Theory of Atoms in Molecules. 2,4-diaminopyrimidine and 2,4,6-triaminopyrimidine were studied by static bomb combustion calorimetry and Knudsen effusion technique. The derived gaseous-phase enthalpies of formation together with the enthalpies of formation of the three isomers of aminopyridine reported in the literature, were compared with the calculated computationally ones and extended to other diamino- and triaminopyrimidine isomers using the MP2/6-311++G(d,p) level of theory. The results were analyzed in terms of enthalpy of interaction between substituents and, due to the absence of meaningful stereochemical hindrance, strong inductive effects, or intramolecular hydrogen bonds according to QTAIM results, the resonance electron delocalization plays an almost exclusive role in the very exothermic enthalpies obtained. Therefore, this enthalpy of interaction was used as an experimental energetic measure of resonance effects and analyzed in terms of aromaticity. It was found that more conjugation between substituents means less aromaticity according to the magnetic (NICS) and electronic (Shannon) criteria, but more aromaticity according to the geometric (HOMA) criterion.

  13. Cognitive engineering in mental health computing

    NARCIS (Netherlands)

    Brinkman, W.P.

    2011-01-01

    Computer applications in support of mental health care and rehabilitation are becoming more widely used. They include technologies such as virtual reality, electronic diaries, multimedia, brain computing and computer games. Research in this area is emerging, and focussing on a variety of issues,

  14. Quantum Computing with an Electron Spin Ensemble

    DEFF Research Database (Denmark)

    Wesenberg, Janus; Ardavan, A.; Briggs, G.A.D.

    2009-01-01

    We propose to encode a register of quantum bits in different collective electron spin wave excitations in a solid medium. Coupling to spins is enabled by locating them in the vicinity of a superconducting transmission line cavity, and making use of their strong collective coupling to the quantized...

  15. Study of electron-molecule collision via finite-element method and r-matrix propagation technique: Exact exchange

    International Nuclear Information System (INIS)

    Abdolsalami, F.; Abdolsalami, M.; Perez, L.; Gomez, P.

    1995-01-01

    The authors have applied the finite-element method to electron-molecule collision with the exchange effect implemented rigorously. All the calculations are done in the body-frame within the fixed-nuclei approximation, where the exact treatment of exchange as a nonlocal effect results in a set of coupled integro-differential equations. The method is applied to e-H 2 and e-N 2 scatterings and the cross sections obtained are in very good agreement with the corresponding results the authors have generated from the linear-algebraic approach. This confirms the significant difference observed between their results generated by linear-algebraic method and the previously published e-N 2 cross sections. Their studies show that the finite-element method is clearly superior to the linear-algebraic approach in both memory usage and CPU time especially for large systems such as e-N 2 . The system coefficient matrix obtained from the finite-element method is often sparse and smaller in size by a factor of 12 to 16, compared to the linear-algebraic technique. Moreover, the CPU time required to obtain stable results with the finite-element method is significantly smaller than the linear-algebraic approach for one incident electron energy. The usage of computer resources in the finite-element method can even be reduced much further when (1) scattering calculations involving multiple electron energies are performed in one computer run and (2) exchange, which is a short range effect, is approximated by a sparse matrix. 17 refs., 7 figs., 5 tabs

  16. Electron optical study of the Venus Express ASPERA-4 Electron Spectrometer (ELS) top-hat electrostatic analyser

    International Nuclear Information System (INIS)

    Collinson, Glyn A; Kataria, D O; Coates, Andrew J; Tsang, Sharon M E; Arridge, Christopher S; Lewis, Gethyn R; Frahm, Rudy A; Winningham, J David; Barabash, Stas

    2009-01-01

    The performance of the Venus Express (VEX) ASPERA-4 Electron Spectrometer (ELS) is different from the nominal response shown by the ASPERA-3 ELS aboard Mars Express due to machining tolerance. Up to now, the precise mechanism for this was unknown and, therefore, the results of the experimental calibration could not be supported with a theoretical understanding of the fundamental instrument science behind the device. In this study, we show that the difference is due to a misalignment of the inner hemisphere and a widening of the entrance aperture of the instrument. The response of the VEX ELS can be approximated by a combination of a vertical offset of the inner hemisphere of ≈0.6 mm and a lateral offset of less than 0.125 mm, combined with an aperture that is ≈0.54 mm wider than nominal. The resulting K-factor, geometric factor, energy resolution and peak elevation are in good agreement with those observed experimentally. Therefore, we now have a good agreement between both laboratory calibration data and computer simulation, giving a firm foundation for future scientific data analysis

  17. Reconstruction and identification of electrons in the Atlas experiment. Setup of a Tier 2 of the computing grid; Reconstruction et identification des electrons dans l'experience Atlas. Participation a la mise en place d'un Tier 2 de la grille de calcul

    Energy Technology Data Exchange (ETDEWEB)

    Derue, F

    2008-03-15

    The origin of the mass of elementary particles is linked to the electroweak symmetry breaking mechanism. Its study will be one of the main efforts of the Atlas experiment at the Large Hadron Collider of CERN, starting in 2008. In most cases, studies will be limited by our knowledge of the detector performances, as the precision of the energy reconstruction or the efficiency to identify particles. This manuscript presents a work dedicated to the reconstruction of electrons in the Atlas experiment with simulated data and data taken during the combined test beam of 2004. The analysis of the Atlas data implies the use of a huge amount of computing and storage resources which brought to the development of a world computing grid. (author)

  18. On several computer-oriented studies

    International Nuclear Information System (INIS)

    Takahashi, Ryoichi

    1982-01-01

    To utilize fully digital techniques for solving various difficult problems, nuclear engineers have recourse to computer-oriented approaches. The current trend, in such fields as optimization theory, control system theory and computational fluid dynamics reflect the ability to use computers to obtain numerical solutions to complex problems. Special purpose computers will be used as the integral part of the solving system to process a large amount of data, to implement a control law and even to produce a decision-making. Many problem-solving systems designed in the future will incorporate special-purpose computers as system component. The optimum use of computer system is discussed: why are energy model, energy data base and a big computer used; why will the economic process-computer be allocated to nuclear plants in the future; why should the super-computer be demonstrated at once. (Mori, K.)

  19. An examination of intrinsic errors in electronic structure methods using the Environmental Molecular Sciences Laboratory computational results database and the Gaussian-2 set

    International Nuclear Information System (INIS)

    Feller, D.; Peterson, K.A.

    1998-01-01

    The Gaussian-2 (G2) collection of atoms and molecules has been studied with Hartree endash Fock and correlated levels of theory, ranging from second-order perturbation theory to coupled cluster theory with noniterative inclusion of triple excitations. By exploiting the systematic convergence properties of the correlation consistent family of basis sets, complete basis set limits were estimated for a large number of the G2 energetic properties. Deviations with respect to experimentally derived energy differences corresponding to rigid molecules were obtained for 15 basis set/method combinations, as well as the estimated complete basis set limit. The latter values are necessary for establishing the intrinsic error for each method. In order to perform this analysis, the information generated in the present study was combined with the results of many previous benchmark studies in an electronic database, where it is available for use by other software tools. Such tools can assist users of electronic structure codes in making appropriate basis set and method choices that will increase the likelihood of achieving their accuracy goals without wasteful expenditures of computer resources. copyright 1998 American Institute of Physics

  20. Advances in imaging and electron physics time resolved electron diffraction for chemistry, biology and material science

    CERN Document Server

    Hawkes, Peter W

    2014-01-01

    Advances in Imaging & Electron Physics merges two long-running serials-Advances in Electronics & Electron Physics and Advances in Optical & Electron Microscopy. The series features extended articles on the physics of electron devices (especially semiconductor devices), particle optics at high and low energies, microlithography, image science and digital image processing, electromagnetic wave propagation, electron microscopy, and the computing methods used in all these domains. Contributions from leading authorities Informs and updates on all the latest developments in the field.

  1. New method of computing the contributions of graphs without lepton loops to the electron anomalous magnetic moment in QED

    Science.gov (United States)

    Volkov, Sergey

    2017-11-01

    This paper presents a new method of numerical computation of the mass-independent QED contributions to the electron anomalous magnetic moment which arise from Feynman graphs without closed electron loops. The method is based on a forestlike subtraction formula that removes all ultraviolet and infrared divergences in each Feynman graph before integration in Feynman-parametric space. The integration is performed by an importance sampling Monte-Carlo algorithm with the probability density function that is constructed for each Feynman graph individually. The method is fully automated at any order of the perturbation series. The results of applying the method to 2-loop, 3-loop, 4-loop Feynman graphs, and to some individual 5-loop graphs are presented, as well as the comparison of this method with other ones with respect to Monte Carlo convergence speed.

  2. Modeling the high-energy electronic state manifold of adenine: Calibration for nonlinear electronic spectroscopy

    Energy Technology Data Exchange (ETDEWEB)

    Nenov, Artur, E-mail: Artur.Nenov@unibo.it; Giussani, Angelo; Segarra-Martí, Javier; Jaiswal, Vishal K. [Dipartimento di Chimica “G. Ciamician,” Università di Bologna, Via Selmi 2, IT-40126 Bologna (Italy); Rivalta, Ivan [Université de Lyon, CNRS, Institut de Chimie de Lyon, École Normale Supérieure de Lyon, 46 Allée d’Italie, F-69364 Lyon Cedex 07 (France); Cerullo, Giulio [Dipartimento di Fisica, Politecnico di Milano, IFN-CNR, Piazza Leonardo Da Vinci 32, IT-20133 Milano (Italy); Mukamel, Shaul [Department of Chemistry, University of California, Irvine, California 92697-2025 (United States); Garavelli, Marco, E-mail: marco.garavelli@unibo.it, E-mail: marco.garavelli@ens-lyon.fr [Dipartimento di Chimica “G. Ciamician,” Università di Bologna, Via Selmi 2, IT-40126 Bologna (Italy); Université de Lyon, CNRS, Institut de Chimie de Lyon, École Normale Supérieure de Lyon, 46 Allée d’Italie, F-69364 Lyon Cedex 07 (France)

    2015-06-07

    Pump-probe electronic spectroscopy using femtosecond laser pulses has evolved into a standard tool for tracking ultrafast excited state dynamics. Its two-dimensional (2D) counterpart is becoming an increasingly available and promising technique for resolving many of the limitations of pump-probe caused by spectral congestion. The ability to simulate pump-probe and 2D spectra from ab initio computations would allow one to link mechanistic observables like molecular motions and the making/breaking of chemical bonds to experimental observables like excited state lifetimes and quantum yields. From a theoretical standpoint, the characterization of the electronic transitions in the visible (Vis)/ultraviolet (UV), which are excited via the interaction of a molecular system with the incoming pump/probe pulses, translates into the determination of a computationally challenging number of excited states (going over 100) even for small/medium sized systems. A protocol is therefore required to evaluate the fluctuations of spectral properties like transition energies and dipole moments as a function of the computational parameters and to estimate the effect of these fluctuations on the transient spectral appearance. In the present contribution such a protocol is presented within the framework of complete and restricted active space self-consistent field theory and its second-order perturbation theory extensions. The electronic excited states of adenine have been carefully characterized through a previously presented computational recipe [Nenov et al., Comput. Theor. Chem. 1040–1041, 295-303 (2014)]. A wise reduction of the level of theory has then been performed in order to obtain a computationally less demanding approach that is still able to reproduce the characteristic features of the reference data. Foreseeing the potentiality of 2D electronic spectroscopy to track polynucleotide ground and excited state dynamics, and in particular its expected ability to provide

  3. Experimental and computational studies of positron-stimulated ion desorption from TiO2(1 1 0) surface

    Science.gov (United States)

    Yamashita, T.; Hagiwara, S.; Tachibana, T.; Watanabe, K.; Nagashima, Y.

    2017-11-01

    Experimental and computational studies of the positron-stimulated O+ ion desorption process from a TiO2(1 1 0) surface are reported. The measured data indicate that the O+ ion yields depend on the positron incident energy in the energy range between 0.5 keV and 15 keV. This dependence is closely related to the fraction of positrons which diffuse back to the surface after thermalization in the bulk. Based on the experimental and computational results, we conclude that the ion desorption via positron-stimulation occurs dominantly by the annihilation of surface-trapped positrons with core electrons of the topmost surface atoms.

  4. Synthesis, characterization and computational studies of (E-2-{[(2-aminopyridin-3-ylimino]-methyl}-4,6-di-tert-butylphenol

    Directory of Open Access Journals (Sweden)

    Alexander Carreño

    2014-01-01

    Full Text Available (E-2-{[(2-Aminopyridin-3-ylimino]-methyl}-4,6-di-tert-butyl-phenol ( 3: , a ligand containing an intramolecular hydrogen bond, was prepared according to a previous literature report, with modifications, and was characterized by UV-vis, FTIR, ¹H-NMR, 13C-NMR, HHCOSY, TOCSY and cyclic voltammetry. Computational analyses at the level of DFT and TD-DFT were performed to study its electronic and molecular structures. The results of these analyses elucidated the behaviors of the UV-vis and electrochemical data. Analysis of the transitions in the computed spectrum showed that the most important band is primarily composed of a HOMO→LUMO transition, designated as an intraligand (IL charge transfer.

  5. Simulating Policy Processes through Electronic Mail.

    Science.gov (United States)

    Flynn, John P.

    1987-01-01

    Focuses on the use of electronic mail for teaching and learning about social welfare policy processes and compares electronic mail as a simulation medium to more structured computer applications. (Author)

  6. Design of automatic tracking system for electron beam welding

    International Nuclear Information System (INIS)

    He Chengdan; Chinese Academy of Space Technology, Lanzhou; Li Heqi; Li Chunxu; Ying Lei; Luo Yan

    2004-01-01

    The design and experimental process of an automatic tracking system applied to local vacuum electron beam welding are dealt with in this paper. When the annular parts of an exactitude apparatus were welded, the centre of rotation of the electron gun and the centre of the annular weld are usually not superposed because of the machining error, workpiece's setting error and so on. In this teaching process, a little bundle of electron beam is used to scan the weld groove, the amount of the secondary electrons reflected from the workpiece is different when the electron beam scans the both sides and the centre of the weld groove. The difference can indicate the position of the weld and then a computer will record the deviation between the electron beam spot and the centre of the weld groove. The computer will analyze the data and put the data into the storage software. During the welding process, the computer will modify the position of the electron gun based on the deviation to make the electron beam spot centered on the annular weld groove. (authors)

  7. HMI Data Processing and Electronics Departmenmt. Scientific report 1984

    International Nuclear Information System (INIS)

    1985-01-01

    The Data Processing and Electronics Department carries out application-centered R+D work in the fields of general and process-related data processing, digital and analog measuring systems, and electronic elements. As part of the HMI infrastructure, the Department carries out central data processing and electronics functions. The R+D activities of the Department and its infrastructural tasks were carried out in seven Working Groups and one Project Group: Computer systems; Mathematics and graphical data processing; Software developments; Process computer systems, hardware; Nuclear electronics, measuring and control systems; Research on structural elements and irradiation testing; Computer center and cooperation in the 'Central Project Leader Group of the German Research Network' (DFN). (orig./RB) [de

  8. Stretchable, Twisted Conductive Microtubules for Wearable Computing, Robotics, Electronics, and Healthcare.

    Science.gov (United States)

    Do, Thanh Nho; Visell, Yon

    2017-05-11

    Stretchable and flexible multifunctional electronic components, including sensors and actuators, have received increasing attention in robotics, electronics, wearable, and healthcare applications. Despite advances, it has remained challenging to design analogs of many electronic components to be highly stretchable, to be efficient to fabricate, and to provide control over electronic performance. Here, we describe highly elastic sensors and interconnects formed from thin, twisted conductive microtubules. These devices consist of twisted assemblies of thin, highly stretchable (>400%) elastomer tubules filled with liquid conductor (eutectic gallium indium, EGaIn), and fabricated using a simple roller coating process. As we demonstrate, these devices can operate as multimodal sensors for strain, rotation, contact force, or contact location. We also show that, through twisting, it is possible to control their mechanical performance and electronic sensitivity. In extensive experiments, we have evaluated the capabilities of these devices, and have prototyped an array of applications in several domains of stretchable and wearable electronics. These devices provide a novel, low cost solution for high performance stretchable electronics with broad applications in industry, healthcare, and consumer electronics, to emerging product categories of high potential economic and societal significance.

  9. Computational Model of D-Region Ion Production Caused by Energetic Electron Precipitations Based on General Monte Carlo Transport Calculations

    Science.gov (United States)

    Kouznetsov, A.; Cully, C. M.

    2017-12-01

    During enhanced magnetic activities, large ejections of energetic electrons from radiation belts are deposited in the upper polar atmosphere where they play important roles in its physical and chemical processes, including VLF signals subionospheric propagation. Electron deposition can affect D-Region ionization, which are estimated based on ionization rates derived from energy depositions. We present a model of D-region ion production caused by an arbitrary (in energy and pitch angle) distribution of fast (10 keV - 1 MeV) electrons. The model relies on a set of pre-calculated results obtained using a general Monte Carlo approach with the latest version of the MCNP6 (Monte Carlo N-Particle) code for the explicit electron tracking in magnetic fields. By expressing those results using the ionization yield functions, the pre-calculated results are extended to cover arbitrary magnetic field inclinations and atmospheric density profiles, allowing ionization rate altitude profile computations in the range of 20 and 200 km at any geographic point of interest and date/time by adopting results from an external atmospheric density model (e.g. NRLMSISE-00). The pre-calculated MCNP6 results are stored in a CDF (Common Data Format) file, and IDL routines library is written to provide an end-user interface to the model.

  10. [Electron transfer, ionization, and excitation in atomic collisions

    International Nuclear Information System (INIS)

    1992-01-01

    Fundamental processes of electron transfer, ionization, and excitation in ion-atom and ion-ion collisions are studied. Attention is focussed on one- and two-electron systems and, more recently, quasi-one-electron systems whose electron-target-ion core can be accurately modeled by one-electron potentials. The basic computational approaches can then be taken with few, if any, approximations, and the underlying collisional mechanisms can be more clearly revealed. At intermediate collision energies (e.g., proton energies for p-He + collisions on the order of 100 kilo-electron volts), many electronic states are strongly coupled during the collision, a coupled-state approach, such as a coupled-Sturmian-pseudostate approach, is appropriate. At higher collision energies (million electron-volt energies) the coupling is weaker with, however, many more states being coupled together, so that high-order perturbation theory is essential

  11. A Codesign Case Study in Computer Graphics

    DEFF Research Database (Denmark)

    Brage, Jens P.; Madsen, Jan

    1994-01-01

    The paper describes a codesign case study where a computer graphics application is examined with the intention to speed up its execution. The application is specified as a C program, and is characterized by the lack of a simple compute-intensive kernel. The hardware/software partitioning is based...

  12. Stretchable, Twisted Conductive Microtubules for Wearable Computing, Robotics, Electronics, and Healthcare

    OpenAIRE

    Thanh Nho Do; Yon Visell

    2017-01-01

    Stretchable and flexible multifunctional electronic components, including sensors and actuators, have received increasing attention in robotics, electronics, wearable, and healthcare applications. Despite advances, it has remained challenging to design analogs of many electronic components to be highly stretchable, to be efficient to fabricate, and to provide control over electronic performance. Here, we describe highly elastic sensors and interconnects formed from thin, twisted conductive mi...

  13. Electron cloud buildup studies for the LHC

    CERN Document Server

    AUTHOR|(CDS)2160803; Boine-Frankenheim, Oliver

    Electron clouds can develop in accelerators operating with positively charged particles. The con- sequences of e-cloud related effects are very important for the operation of the Large Hadron Collider (LHC) at CERN, and for the design of future accelerators including the LHC luminosity upgrade (HL-LHC). High electron densities are generated by an interaction between the beam and the confining chamber. Primary electrons, that can be generated through various mecha- nisms, are accelerated by the beam and impinge on the chamber walls, thereby extracting more electrons from the material. Furthermore they also deposit their kinetic energy in the process, which has to be compensated by the cooling system. Especially in cryogenic environments, as it is the case for a large part of the LHC, high heat loads can pose a serious problem. In order to improve the understanding of the electron cloud, simulation studies are performed with the code PyECLOUD, developed at CERN. The work of the first half of the project is desc...

  14. Advances in unconventional computing

    CERN Document Server

    2017-01-01

    The unconventional computing is a niche for interdisciplinary science, cross-bred of computer science, physics, mathematics, chemistry, electronic engineering, biology, material science and nanotechnology. The aims of this book are to uncover and exploit principles and mechanisms of information processing in and functional properties of physical, chemical and living systems to develop efficient algorithms, design optimal architectures and manufacture working prototypes of future and emergent computing devices. This first volume presents theoretical foundations of the future and emergent computing paradigms and architectures. The topics covered are computability, (non-)universality and complexity of computation; physics of computation, analog and quantum computing; reversible and asynchronous devices; cellular automata and other mathematical machines; P-systems and cellular computing; infinity and spatial computation; chemical and reservoir computing. The book is the encyclopedia, the first ever complete autho...

  15. Computational studies of tokamak plasmas

    International Nuclear Information System (INIS)

    Takizuka, Tomonori; Tsunematsu, Toshihide; Tokuda, Shinji

    1981-02-01

    Computational studies of tokamak plasmas are extensively advanced. Many computational codes have been developed by using several kinds of models, i.e., the finite element formulation of MHD equations, the time dependent multidimensional fluid model, and the particle model with the Monte-Carlo method. These codes are applied to the analyses of the equilibrium of an axisymmetric toroidal plasma (SELENE), the time evolution of the high-beta tokamak plasma (APOLLO), the low-n MHD stability (ERATO-J) and high-n ballooning mode stability (BOREAS) in the INTOR tokamak, the nonlinear MHD stability, such as the positional instability (AEOLUS-P), resistive internal mode (AEOLUS-I) etc., and the divertor functions. (author)

  16. 2-D Low Energy Electron Beam Profile Measurement Based on Computer Tomography Algorithm with Multi-Wire Scanner

    CERN Document Server

    Yu, Nengjie; Li Qing Feng; Tang, Chuan-Xiang; Zheng, Shuxin

    2005-01-01

    A new method for low energy electron beam profile measurement is advanced, which presents a full 2-D beam profile distribution other than the traditional 2-D beam profile distribution given by 1-D vertical and horizontal beam profiles. The method is based on the CT (Computer Tomography) algorithm. Multi-sets of data about the 1-D beam profile projections are attained by rotating the multi-wire scanner. Then a 2-D beam profile is reconstructed from these projections with CT algorithm. The principle of this method is presented. The simulation and the experiment results are compared and analyzed in detail.

  17. Electronics Industry Study Report

    National Research Council Canada - National Science Library

    Belt, David; Fellows, John R; Kameru, Philip; Nazaroff, Boris-Frank A; Pauroso, Anthony; Schulz, Frederick; Ballew, Bob; Bond, Thomas; Demers, Stephy; Kirkpatrick, Steve

    2005-01-01

    This paper provides a national strategy for the US electronics industry. Electronics is one of the largest industries in the US and plays a critical role in almost every aspect of national security...

  18. From Computer-interpretable Guidelines to Computer-interpretable Quality Indicators: A Case for an Ontology.

    Science.gov (United States)

    White, Pam; Roudsari, Abdul

    2014-01-01

    In the United Kingdom's National Health Service, quality indicators are generally measured electronically by using queries and data extraction, resulting in overlap and duplication of query components. Electronic measurement of health care quality indicators could be improved through an ontology intended to reduce duplication of effort during healthcare quality monitoring. While much research has been published on ontologies for computer-interpretable guidelines, quality indicators have lagged behind. We aimed to determine progress on the use of ontologies to facilitate computer-interpretable healthcare quality indicators. We assessed potential for improvements to computer-interpretable healthcare quality indicators in England. We concluded that an ontology for a large, diverse set of healthcare quality indicators could benefit the NHS and reduce workload, with potential lessons for other countries.

  19. Real-time data acquisition and computation for the SSC using optical and electronic technologies

    International Nuclear Information System (INIS)

    Cantrell, C.D.; Fenyves, E.J.; Wallace, B.

    1990-01-01

    The authors discuss combinations of optical and electronic technologies that may be able to address major data-filtering and data-analysis problems at the SSC. Novel scintillation detectors and optical readout may permit the use of optical processing techniques for trigger decisions and particle tracking. Very-high-speed fiberoptic local-area networks will be necessary to pipeline data from the detectors to the triggers and from the triggers to computers. High-speed, few-processor MIMD superconductors with advanced fiberoptic I/O technology offer a usable, cost-effective alternative to the microprocessor farms currently proposed for event selection and analysis for the SSC. The use of a real-time operating system that provides standard programming tools will facilitate all tasks, from reprogramming the detectors' event-selection criteria to detector simulation and event analysis. 34 refs., 1 fig., 1 tab

  20. Coupled ion temperature gradient and trapped electron mode to electron temperature gradient mode gyrokinetic simulations

    International Nuclear Information System (INIS)

    Waltz, R. E.; Candy, J.; Fahey, M.

    2007-01-01

    Electron temperature gradient (ETG) transport is conventionally defined as the electron energy transport at high wave number (high-k) where ions are adiabatic and there can be no ion energy or plasma transport. Previous gyrokinetic simulations have assumed adiabatic ions (ETG-ai) and work on the small electron gyroradius scale. However such ETG-ai simulations with trapped electrons often do not have well behaved nonlinear saturation unless fully kinetic ions (ki) and proper ion scale zonal flow modes are included. Electron energy transport is separated into ETG-ki at high-k and ion temperature gradient-trapped electron mode (ITG/TEM) at low-k. Expensive (more computer-intensive), high-resolution, large-ion-scale flux-tube simulations coupling ITG/TEM and ETG-ki turbulence are presented. These require a high effective Reynolds number R≡[k(max)/k(min)] 2 =μ 2 , where μ=[ρ si /ρ si ] is the ratio of ion to electron gyroradii. Compute times scale faster than μ 3 . By comparing the coupled expensive simulations with (1) much cheaper (less compute-intensive), uncoupled, high-resolution, small, flux-tube ETG-ki and with (2) uncoupled low-resolution, large, flux-tube ITG/TEM simulations, and also by artificially turning ''off'' the low-k or high-k drives, it appears that ITG/TEM and ETG-ki transport are not strongly coupled so long as ETG-ki can access some nonadiabatic ion scale zonal flows and both high-k and low-k are linearly unstable. However expensive coupled simulations are required for physically accurate k-spectra of the transport and turbulence. Simulations with μ≥30 appear to represent the physical range μ>40. ETG-ki transport measured in ion gyro-Bohm units is weakly dependent on μ. For the mid-radius core tokamak plasma parameters studied, ETG-ki is about 10% of the electron energy transport, which in turn is about 30% of the total energy transport (with negligible ExB shear). However at large ExB shear sufficient to quench the low-k ITG