Science.gov

Sample records for molecular science computing

  1. Molecular Science Computing: 2010 Greenbook

    SciTech Connect

    De Jong, Wibe A.; Cowley, David E.; Dunning, Thom H.; Vorpagel, Erich R.

    2010-04-02

    This 2010 Greenbook outlines the science drivers for performing integrated computational environmental molecular research at EMSL and defines the next-generation HPC capabilities that must be developed at the MSC to address this critical research. The EMSL MSC Science Panel used EMSL’s vision and science focus and white papers from current and potential future EMSL scientific user communities to define the scientific direction and resulting HPC resource requirements presented in this 2010 Greenbook.

  2. Demystifying computer science for molecular ecologists.

    PubMed

    Belcaid, Mahdi; Toonen, Robert J

    2015-06-01

    In this age of data-driven science and high-throughput biology, computational thinking is becoming an increasingly important skill for tackling both new and long-standing biological questions. However, despite its obvious importance and conspicuous integration into many areas of biology, computer science is still viewed as an obscure field that has, thus far, permeated into only a few of the biology curricula across the nation. A national survey has shown that lack of computational literacy in environmental sciences is the norm rather than the exception [Valle & Berdanier (2012) Bulletin of the Ecological Society of America, 93, 373-389]. In this article, we seek to introduce a few important concepts in computer science with the aim of providing a context-specific introduction aimed at research biologists. Our goal was to help biologists understand some of the most important mainstream computational concepts to better appreciate bioinformatics methods and trade-offs that are not obvious to the uninitiated.

  3. Molecular Science Computing Facility Scientific Challenges: Linking Across Scales

    SciTech Connect

    De Jong, Wibe A.; Windus, Theresa L.

    2005-07-01

    The purpose of this document is to define the evolving science drivers for performing environmental molecular research at the William R. Wiley Environmental Molecular Sciences Laboratory (EMSL) and to provide guidance associated with the next-generation high-performance computing center that must be developed at EMSL's Molecular Science Computing Facility (MSCF) in order to address this critical research. The MSCF is the pre-eminent computing facility?supported by the U.S. Department of Energy's (DOE's) Office of Biological and Environmental Research (BER)?tailored to provide the fastest time-to-solution for current computational challenges in chemistry and biology, as well as providing the means for broad research in the molecular and environmental sciences. The MSCF provides integral resources and expertise to emerging EMSL Scientific Grand Challenges and Collaborative Access Teams that are designed to leverage the multiple integrated research capabilities of EMSL, thereby creating a synergy between computation and experiment to address environmental molecular science challenges critical to DOE and the nation.

  4. Introducing Molecular Life Science Students to Model Building Using Computer Simulations

    ERIC Educational Resources Information Center

    Aegerter-Wilmsen, Tinri; Kettenis, Dik; Sessink, Olivier; Hartog, Rob; Bisseling, Ton; Janssen, Fred

    2006-01-01

    Computer simulations can facilitate the building of models of natural phenomena in research, such as in the molecular life sciences. In order to introduce molecular life science students to the use of computer simulations for model building, a digital case was developed in which students build a model of a pattern formation process in…

  5. Biotechnology Computing: Information Science for the Era of Molecular Medicine.

    ERIC Educational Resources Information Center

    Masys, Daniel R.

    1989-01-01

    The evolution from classical genetics to biotechnology, an area of research involving key macromolecules in living cells, is chronicled and the current state of biotechnology is described, noting related advances in computing and clinical medicine. (MSE)

  6. US-Latin American Workshop on Molecular and Materials Sciences: Theoretical and Computational Aspects

    NASA Astrophysics Data System (ADS)

    Micha, David A.

    1994-08-01

    Partial contents include: time-dependent theory of photoabsorption processes; molecular simulation of a chemical reaction in supercritical water; many-body methods for electron correlation; conformational studies of PAF and PAF-antagonists; electric properties of atomic anions; theoretical interpretation of the Li4(-) spectrum using path integrals and ab initio methods; energy levels and structure of tetra-atomic van der Vaals clusters; technology for modern computational science: the John Slater Computing Facility; carbohydrates on the stabilization of biological structures: molecular dynamics simulation; the role of quantum chemistry in heterogeneous catalysis; and corrections to the Born-Oppenheimer approximation by means of perturbation theory.

  7. Computer sciences

    NASA Technical Reports Server (NTRS)

    Smith, Paul H.

    1988-01-01

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

  8. COMPUTATIONAL SCIENCE CENTER

    SciTech Connect

    DAVENPORT, J.

    2006-11-01

    Computational Science is an integral component of Brookhaven's multi science mission, and is a reflection of the increased role of computation across all of science. Brookhaven currently has major efforts in data storage and analysis for the Relativistic Heavy Ion Collider (RHIC) and the ATLAS detector at CERN, and in quantum chromodynamics. The Laboratory is host for the QCDOC machines (quantum chromodynamics on a chip), 10 teraflop/s computers which boast 12,288 processors each. There are two here, one for the Riken/BNL Research Center and the other supported by DOE for the US Lattice Gauge Community and other scientific users. A 100 teraflop/s supercomputer will be installed at Brookhaven in the coming year, managed jointly by Brookhaven and Stony Brook, and funded by a grant from New York State. This machine will be used for computational science across Brookhaven's entire research program, and also by researchers at Stony Brook and across New York State. With Stony Brook, Brookhaven has formed the New York Center for Computational Science (NYCCS) as a focal point for interdisciplinary computational science, which is closely linked to Brookhaven's Computational Science Center (CSC). The CSC has established a strong program in computational science, with an emphasis on nanoscale electronic structure and molecular dynamics, accelerator design, computational fluid dynamics, medical imaging, parallel computing and numerical algorithms. We have been an active participant in DOES SciDAC program (Scientific Discovery through Advanced Computing). We are also planning a major expansion in computational biology in keeping with Laboratory initiatives. Additional laboratory initiatives with a dependence on a high level of computation include the development of hydrodynamics models for the interpretation of RHIC data, computational models for the atmospheric transport of aerosols, and models for combustion and for energy utilization. The CSC was formed to bring together

  9. The impact of computer science in molecular medicine: enabling high-throughput research.

    PubMed

    de la Iglesia, Diana; García-Remesal, Miguel; de la Calle, Guillermo; Kulikowski, Casimir; Sanz, Ferran; Maojo, Víctor

    2013-01-01

    The Human Genome Project and the explosion of high-throughput data have transformed the areas of molecular and personalized medicine, which are producing a wide range of studies and experimental results and providing new insights for developing medical applications. Research in many interdisciplinary fields is resulting in data repositories and computational tools that support a wide diversity of tasks: genome sequencing, genome-wide association studies, analysis of genotype-phenotype interactions, drug toxicity and side effects assessment, prediction of protein interactions and diseases, development of computational models, biomarker discovery, and many others. The authors of the present paper have developed several inventories covering tools, initiatives and studies in different computational fields related to molecular medicine: medical informatics, bioinformatics, clinical informatics and nanoinformatics. With these inventories, created by mining the scientific literature, we have carried out several reviews of these fields, providing researchers with a useful framework to locate, discover, search and integrate resources. In this paper we present an analysis of the state-of-the-art as it relates to computational resources for molecular medicine, based on results compiled in our inventories, as well as results extracted from a systematic review of the literature and other scientific media. The present review is based on the impact of their related publications and the available data and software resources for molecular medicine. It aims to provide information that can be useful to support ongoing research and work to improve diagnostics and therapeutics based on molecular-level insights.

  10. Democratizing Computer Science

    ERIC Educational Resources Information Center

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

    2015-01-01

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

  11. ICASE Computer Science Program

    NASA Technical Reports Server (NTRS)

    1985-01-01

    The Institute for Computer Applications in Science and Engineering computer science program is discussed in outline form. Information is given on such topics as problem decomposition, algorithm development, programming languages, and parallel architectures.

  12. COMPUTATIONAL SCIENCE CENTER

    SciTech Connect

    DAVENPORT,J.

    2004-11-01

    The Brookhaven Computational Science Center brings together researchers in biology, chemistry, physics, and medicine with applied mathematicians and computer scientists to exploit the remarkable opportunities for scientific discovery which have been enabled by modern computers. These opportunities are especially great in computational biology and nanoscience, but extend throughout science and technology and include for example, nuclear and high energy physics, astrophysics, materials and chemical science, sustainable energy, environment, and homeland security.

  13. COMPUTATIONAL SCIENCE CENTER

    SciTech Connect

    DAVENPORT, J.

    2005-11-01

    The Brookhaven Computational Science Center brings together researchers in biology, chemistry, physics, and medicine with applied mathematicians and computer scientists to exploit the remarkable opportunities for scientific discovery which have been enabled by modern computers. These opportunities are especially great in computational biology and nanoscience, but extend throughout science and technology and include, for example, nuclear and high energy physics, astrophysics, materials and chemical science, sustainable energy, environment, and homeland security. To achieve our goals we have established a close alliance with applied mathematicians and computer scientists at Stony Brook and Columbia Universities.

  14. Women in Computer Sciences.

    ERIC Educational Resources Information Center

    Rose, Clare; Menninger, Sally Ann

    The keynote address of a conference that focused on the future of women in science and engineering fields and the opportunities available to them in the computer sciences is presented. Women's education in the sciences and education and entry into the job market in these fields has steadily been increasing. Excellent employment opportunities are…

  15. Computers in Science Fiction.

    ERIC Educational Resources Information Center

    Kurland, Michael

    1984-01-01

    Science fiction writers' perceptions of the "thinking machine" are examined through a review of Baum's Oz books, Heinlein's "Beyond This Horizon," science fiction magazine articles, and works about robots including Asimov's "I, Robot." The future of computers in science fiction is discussed and suggested readings are listed. (MBR)

  16. Advanced Computing for Science.

    ERIC Educational Resources Information Center

    Hut, Piet; Sussman, Gerald Jay

    1987-01-01

    Discusses some of the contributions that high-speed computing is making to the study of science. Emphasizes the use of computers in exploring complicated systems without the simplification required in traditional methods of observation and experimentation. Provides examples of computer assisted investigations in astronomy and physics. (TW)

  17. Research in computer science

    NASA Technical Reports Server (NTRS)

    Ortega, J. M.

    1986-01-01

    Various graduate research activities in the field of computer science are reported. Among the topics discussed are: (1) failure probabilities in multi-version software; (2) Gaussian Elimination on parallel computers; (3) three dimensional Poisson solvers on parallel/vector computers; (4) automated task decomposition for multiple robot arms; (5) multi-color incomplete cholesky conjugate gradient methods on the Cyber 205; and (6) parallel implementation of iterative methods for solving linear equations.

  18. Partnership in Computational Science

    SciTech Connect

    Huray, Paul G.

    1999-02-24

    This is the final report for the "Partnership in Computational Science" (PICS) award in an amount of $500,000 for the period January 1, 1993 through December 31, 1993. A copy of the proposal with its budget is attached as Appendix A. This report first describes the consequent significance of the DOE award in building infrastructure of high performance computing in the Southeast and then describes the work accomplished under this grant and a list of publications resulting from it.

  19. Research in computer science

    NASA Technical Reports Server (NTRS)

    Ortega, J. M.

    1985-01-01

    Synopses are given for NASA supported work in computer science at the University of Virginia. Some areas of research include: error seeding as a testing method; knowledge representation for engineering design; analysis of faults in a multi-version software experiment; implementation of a parallel programming environment; two computer graphics systems for visualization of pressure distribution and convective density particles; task decomposition for multiple robot arms; vectorized incomplete conjugate gradient; and iterative methods for solving linear equations on the Flex/32.

  20. Computer/Information Science

    ERIC Educational Resources Information Center

    Birman, Ken; Roughgarden, Tim; Seltzer, Margo; Spohrer, Jim; Stolterman, Erik; Kearsley, Greg; Koszalka, Tiffany; de Jong, Ton

    2013-01-01

    Scholars representing the field of computer/information science were asked to identify what they considered to be the most exciting and imaginative work currently being done in their field, as well as how that work might change our understanding. The scholars included Ken Birman, Jennifer Rexford, Tim Roughgarden, Margo Seltzer, Jim Spohrer, and…

  1. EDITORIAL: Computational materials science Computational materials science

    NASA Astrophysics Data System (ADS)

    Kahl, Gerhard; Kresse, Georg

    2011-10-01

    Special issue in honour of Jürgen Hafner On 30 September 2010, Jürgen Hafner, one of the most prominent and influential members within the solid state community, retired. His remarkably broad scientific oeuvre has made him one of the founding fathers of modern computational materials science: more than 600 scientific publications, numerous contributions to books, and a highly cited monograph, which has become a standard reference in the theory of metals, witness not only the remarkable productivity of Jürgen Hafner but also his impact in theoretical solid state physics. In an effort to duly acknowledge Jürgen Hafner's lasting impact in this field, a Festsymposium was held on 27-29 September 2010 at the Universität Wien. The organizers of this symposium (and authors of this editorial) are proud to say that a large number of highly renowned scientists in theoretical condensed matter theory—co-workers, friends and students—accepted the invitation to this celebration of Hafner's jubilee. Some of these speakers also followed our invitation to submit their contribution to this Festschrift, published in Journal of Physics: Condensed Matter, a journal which Jürgen Hafner served in 2000-2003 and 2003-2006 as a member of the Advisory Editorial Board and member of the Executive Board, respectively. In the subsequent article, Volker Heine, friend and co-worker of Jürgen Hafner over many decades, gives an account of Hafner's impact in the field of theoretical condensed matter physics. Computational materials science contents Theoretical study of structural, mechanical and spectroscopic properties of boehmite (γ-AlOOH) D Tunega, H Pašalić, M H Gerzabek and H Lischka Ethylene epoxidation catalyzed by chlorine-promoted silver oxide M O Ozbek, I Onal and R A Van Santen First-principles study of Cu2ZnSnS4 and the related band offsets for photovoltaic applicationsA Nagoya, R Asahi and G Kresse Renormalization group study of random quantum magnetsIstván A Kovács and

  2. The Need for Computer Science

    ERIC Educational Resources Information Center

    Margolis, Jane; Goode, Joanna; Bernier, David

    2011-01-01

    Broadening computer science learning to include more students is a crucial item on the United States' education agenda, these authors say. Although policymakers advocate more computer science expertise, computer science offerings in high schools are few--and actually shrinking. In addition, poorly resourced schools with a high percentage of…

  3. Toward Molecular Catalysts by Computer

    SciTech Connect

    Raugei, Simone; DuBois, Daniel L.; Rousseau, Roger J.; Chen, Shentan; Ho, Ming-Hsun; Bullock, R. Morris; Dupuis, Michel

    2015-02-17

    Rational design of molecular catalysts requires a systematic approach to designing ligands with specific functionality and precisely tailored electronic and steric properties. It then becomes possible to devise computer protocols to predict accurately the required properties and ultimately to design catalysts by computer. In this account we first review how thermodynamic properties such as oxidation-reduction potentials (E0), acidities (pKa), and hydride donor abilities (ΔGH-) form the basis for a systematic design of molecular catalysts for reactions that are critical for a secure energy future (hydrogen evolution and oxidation, oxygen and nitrogen reduction, and carbon dioxide reduction). We highlight how density functional theory allows us to determine and predict these properties within “chemical” accuracy (~ 0.06 eV for redox potentials, ~ 1 pKa unit for pKa values, and ~ 1.5 kcal/mol for hydricities). These quantities determine free energy maps and profiles associated with catalytic cycles, i.e. the relative energies of intermediates, and help us distinguish between desirable and high-energy pathways and mechanisms. Good catalysts have flat profiles that avoid high activation barriers due to low and high energy intermediates. We illustrate how the criterion of a flat energy profile lends itself to the prediction of design points by computer for optimum catalysts. This research was carried out in the Center for Molecular Electro-catalysis, an Energy Frontier Research Center funded by the U.S. Department of Energy (DOE), Office of Science, Office of Basic Energy Sciences. Pacific Northwest National Laboratory (PNNL) is operated for the DOE by Battelle.

  4. Conceptual Considerations in Molecular Science

    ERIC Educational Resources Information Center

    Sawyer, Donald T.

    2005-01-01

    There are significant misconceptions within the chemical community and molecular science, particularly in the undergraduate curriculum and the associated textbooks. Some of the misconceptions are described, which give poor basis to understand molecular bonding and structure, and reaction mechanisms.

  5. Exercises in Molecular Computing

    PubMed Central

    2014-01-01

    Conspectus The successes of electronic digital logic have transformed every aspect of human life over the last half-century. The word “computer” now signifies a ubiquitous electronic device, rather than a human occupation. Yet evidently humans, large assemblies of molecules, can compute, and it has been a thrilling challenge to develop smaller, simpler, synthetic assemblies of molecules that can do useful computation. When we say that molecules compute, what we usually mean is that such molecules respond to certain inputs, for example, the presence or absence of other molecules, in a precisely defined but potentially complex fashion. The simplest way for a chemist to think about computing molecules is as sensors that can integrate the presence or absence of multiple analytes into a change in a single reporting property. Here we review several forms of molecular computing developed in our laboratories. When we began our work, combinatorial approaches to using DNA for computing were used to search for solutions to constraint satisfaction problems. We chose to work instead on logic circuits, building bottom-up from units based on catalytic nucleic acids, focusing on DNA secondary structures in the design of individual circuit elements, and reserving the combinatorial opportunities of DNA for the representation of multiple signals propagating in a large circuit. Such circuit design directly corresponds to the intuition about sensors transforming the detection of analytes into reporting properties. While this approach was unusual at the time, it has been adopted since by other groups working on biomolecular computing with different nucleic acid chemistries. We created logic gates by modularly combining deoxyribozymes (DNA-based enzymes cleaving or combining other oligonucleotides), in the role of reporting elements, with stem–loops as input detection elements. For instance, a deoxyribozyme that normally exhibits an oligonucleotide substrate recognition region is

  6. Science Teaching and Computer Languages.

    ERIC Educational Resources Information Center

    Bork, Alfred M.

    Computer languages are analyzed and compared from the standpoint of the science teacher using computers in the classroom. Computers have three basic uses in teaching, to compute, to instruct, and to motivate; effective computer languages should be responsive to these three modes. Widely-used languages, including FORTRAN, ALGOL, PL/1, and APL, are…

  7. Computer Science: A Dissertation Bibliography.

    ERIC Educational Resources Information Center

    1978

    Over 6,300 doctoral dissertation titles relevant to the study of computer and information sciences are cited in this publication. Titles cover the full range of computer and information sciences activities including: (1) automatic theory; (2) modeling; (3) operations research; (4) programming; (5) hardware design; (6) logic elements; and (7) data…

  8. Molecular Science Research Center 1992 annual report

    SciTech Connect

    Knotek, M.L.

    1994-01-01

    The Molecular Science Research Center is a designated national user facility, available to scientists from universities, industry, and other national laboratories. After an opening section, which includes conferences hosted, appointments, and projects, this document presents progress in the following fields: chemical structure and dynamics; environmental dynamics and simulation; macromolecular structure and dynamics; materials and interfaces; theory, modeling, and simulation; and computing and information sciences. Appendices are included: MSRC staff and associates, 1992 publications and presentations, activities, and acronyms and abbreviations.

  9. Mobile modeling in the molecular sciences

    EPA Science Inventory

    The art of modeling in the molecular sciences is highly dependent on both the available computational technology, underlying data, and ability to collaborate. With the ever increasing market share of mobile devices, it is assumed by many that tablets will overtake laptops as the...

  10. NASA's computer science research program

    NASA Technical Reports Server (NTRS)

    Larsen, R. L.

    1983-01-01

    Following a major assessment of NASA's computing technology needs, a new program of computer science research has been initiated by the Agency. The program includes work in concurrent processing, management of large scale scientific databases, software engineering, reliable computing, and artificial intelligence. The program is driven by applications requirements in computational fluid dynamics, image processing, sensor data management, real-time mission control and autonomous systems. It consists of university research, in-house NASA research, and NASA's Research Institute for Advanced Computer Science (RIACS) and Institute for Computer Applications in Science and Engineering (ICASE). The overall goal is to provide the technical foundation within NASA to exploit advancing computing technology in aerospace applications.

  11. Theoretical computer science and the natural sciences

    NASA Astrophysics Data System (ADS)

    Marchal, Bruno

    2005-12-01

    I present some fundamental theorems in computer science and illustrate their relevance in Biology and Physics. I do not assume prerequisites in mathematics or computer science beyond the set N of natural numbers, functions from N to N, the use of some notational conveniences to describe functions, and at some point, a minimal amount of linear algebra and logic. I start with Cantor's transcendental proof by diagonalization of the non enumerability of the collection of functions from natural numbers to the natural numbers. I explain why this proof is not entirely convincing and show how, by restricting the notion of function in terms of discrete well defined processes, we are led to the non algorithmic enumerability of the computable functions, but also-through Church's thesis-to the algorithmic enumerability of partial computable functions. Such a notion of function constitutes, with respect to our purpose, a crucial generalization of that concept. This will make easy to justify deep and astonishing (counter-intuitive) incompleteness results about computers and similar machines. The modified Cantor diagonalization will provide a theory of concrete self-reference and I illustrate it by pointing toward an elementary theory of self-reproduction-in the Amoeba's way-and cellular self-regeneration-in the flatworm Planaria's way. To make it easier, I introduce a very simple and powerful formal system known as the Schoenfinkel-Curry combinators. I will use the combinators to illustrate in a more concrete way the notion introduced above. The combinators, thanks to their low-level fine grained design, will also make it possible to make a rough but hopefully illuminating description of the main lessons gained by the careful observation of nature, and to describe some new relations, which should exist between computer science, the science of life and the science of inert matter, once some philosophical, if not theological, hypotheses are made in the cognitive sciences. In the

  12. Computer representation of molecular surfaces

    SciTech Connect

    Max, N.L.

    1981-07-06

    This review article surveys recent work on computer representation of molecular surfaces. Several different algorithms are discussed for producing vector or raster drawings of space-filling models formed as the union of spheres. Other smoother surfaces are also considered.

  13. Computer science: a modern introduction

    SciTech Connect

    Not Available

    1982-01-01

    This book may be used in conjunction with a computer programming text to form a broad introductory course in computer science. The book is independent of any particular computer programming language. Alternatively, it may be used alone as a text in a computer appreciation course. The unifying theme is the notion of algorithm. Topics covered include: the design and theory of algorithms; computer architecture and systems software aspects of algorithm execution; computer applications to file handling in data processing and to artificial intelligence; and social issues.

  14. Computer Science Professionals and Greek Library Science

    ERIC Educational Resources Information Center

    Dendrinos, Markos N.

    2008-01-01

    This paper attempts to present the current state of computer science penetration into librarianship in terms of both workplace and education issues. The shift from material libraries into digital libraries is mirrored in the corresponding shift from librarians into information scientists. New library data and metadata, as well as new automated…

  15. Computational Science in Armenia (Invited Talk)

    NASA Astrophysics Data System (ADS)

    Marandjian, H.; Shoukourian, Yu.

    This survey is devoted to the development of informatics and computer science in Armenia. The results in theoretical computer science (algebraic models, solutions to systems of general form recursive equations, the methods of coding theory, pattern recognition and image processing), constitute the theoretical basis for developing problem-solving-oriented environments. As examples can be mentioned: a synthesizer of optimized distributed recursive programs, software tools for cluster-oriented implementations of two-dimensional cellular automata, a grid-aware web interface with advanced service trading for linear algebra calculations. In the direction of solving scientific problems that require high-performance computing resources, examples of completed projects include the field of physics (parallel computing of complex quantum systems), astrophysics (Armenian virtual laboratory), biology (molecular dynamics study of human red blood cell membrane), meteorology (implementing and evaluating the Weather Research and Forecast Model for the territory of Armenia). The overview also notes that the Institute for Informatics and Automation Problems of the National Academy of Sciences of Armenia has established a scientific and educational infrastructure, uniting computing clusters of scientific and educational institutions of the country and provides the scientific community with access to local and international computational resources, that is a strong support for computational science in Armenia.

  16. Computer Science Research at Langley

    NASA Technical Reports Server (NTRS)

    Voigt, S. J. (Editor)

    1982-01-01

    A workshop was held at Langley Research Center, November 2-5, 1981, to highlight ongoing computer science research at Langley and to identify additional areas of research based upon the computer user requirements. A panel discussion was held in each of nine application areas, and these are summarized in the proceedings. Slides presented by the invited speakers are also included. A survey of scientific, business, data reduction, and microprocessor computer users helped identify areas of focus for the workshop. Several areas of computer science which are of most concern to the Langley computer users were identified during the workshop discussions. These include graphics, distributed processing, programmer support systems and tools, database management, and numerical methods.

  17. The Challenge for computational science

    SciTech Connect

    Post, D. E. ,

    2004-01-01

    The High Performance Computer and Computational Science communities face three major challenges: The Performance Challenge, making the next generation of high performance computers, The Programming Challenge, writing codes that can run on the next generation of very complicated computers, and The Prediction Challenge, writing very complex codes that can give accurate answers that can be relied upon for the important decisions that determine the future of society. The first challenge is being met. The second challenge needs work and focus, but is being addressed. The Computational Science community is, however, falling short of meeting the third challenge. It needs to focus on reaching the same level of credibility and maturity as the accepted methodologies of theory, experiment and engineering design.

  18. Research in computer science

    NASA Technical Reports Server (NTRS)

    Ortega, J. M.

    1984-01-01

    Several short summaries of the work performed during this reporting period are presented. Topics discussed in this document include: (1) resilient seeded errors via simple techniques; (2) knowledge representation for engineering design; (3) analysis of faults in a multiversion software experiment; (4) implementation of parallel programming environment; (5) symbolic execution of concurrent programs; (6) two computer graphics systems for visualization of pressure distribution and convective density particles; (7) design of a source code management system; (8) vectorizing incomplete conjugate gradient on the Cyber 203/205; (9) extensions of domain testing theory and; (10) performance analyzer for the pisces system.

  19. Alliance for Computational Science Collaboration

    SciTech Connect

    Scheick, S. H.

    2003-04-26

    The mission of this alliance is to promote, encourage, and facilitate computational science activities at the member HBCUs and to use collaborative technologies among the alliance partners to create an environment in which students and researchers from a wide variety of applications areas can exchange ideas and share resources.

  20. Reproducible Research in Computational Science

    PubMed Central

    Peng, Roger D.

    2012-01-01

    Computational science has led to exciting new developments, but the nature of the work has exposed limitations in our ability to evaluate published findings. Reproducibility has the potential to serve as a minimum standard for judging scientific claims when full independent replication of a study is not possible. PMID:22144613

  1. Reproducible research in computational science.

    PubMed

    Peng, Roger D

    2011-12-01

    Computational science has led to exciting new developments, but the nature of the work has exposed limitations in our ability to evaluate published findings. Reproducibility has the potential to serve as a minimum standard for judging scientific claims when full independent replication of a study is not possible.

  2. The NASA computer science research program plan

    NASA Technical Reports Server (NTRS)

    1983-01-01

    A taxonomy of computer science is included, one state of the art of each of the major computer science categories is summarized. A functional breakdown of NASA programs under Aeronautics R and D, space R and T, and institutional support is also included. These areas were assessed against the computer science categories. Concurrent processing, highly reliable computing, and information management are identified.

  3. Computer Analogies: Teaching Molecular Biology and Ecology.

    ERIC Educational Resources Information Center

    Rice, Stanley; McArthur, John

    2002-01-01

    Suggests that computer science analogies can aid the understanding of gene expression, including the storage of genetic information on chromosomes. Presents a matrix of biology and computer science concepts. (DDR)

  4. Towards molecular computers that operate in a biological environment

    NASA Astrophysics Data System (ADS)

    Kahan, Maya; Gil, Binyamin; Adar, Rivka; Shapiro, Ehud

    2008-07-01

    Even though electronic computers are the only computer species we are accustomed to, the mathematical notion of a programmable computer has nothing to do with electronics. In fact, Alan Turing’s notional computer [L.M. Turing, On computable numbers, with an application to the entcheidungsproblem, Proc. Lond. Math. Soc. 42 (1936) 230-265], which marked in 1936 the birth of modern computer science and still stands at its heart, has greater similarity to natural biomolecular machines such as the ribosome and polymerases than to electronic computers. This similarity led to the investigation of DNA-based computers [C.H. Bennett, The thermodynamics of computation - Review, Int. J. Theoret. Phys. 21 (1982) 905-940; A.M. Adleman, Molecular computation of solutions to combinatorial problems, Science 266 (1994) 1021-1024]. Although parallelism, sequence specific hybridization and storage capacity, inherent to DNA and RNA molecules, can be exploited in molecular computers to solve complex mathematical problems [Q. Ouyang, et al., DNA solution of the maximal clique problem, Science 278 (1997) 446-449; R.J. Lipton, DNA solution of hard computational problems, Science 268 (1995) 542-545; R.S. Braich, et al., Solution of a 20-variable 3-SAT problem on a DNA computer, Science 296 (2002) 499-502; Liu Q., et al., DNA computing on surfaces, Nature 403 (2000) 175-179; D. Faulhammer, et al., Molecular computation: RNA solutions to chess problems, Proc. Natl. Acad. Sci. USA 97 (2000) 1385-1389; C. Mao, et al., Logical computation using algorithmic self-assembly of DNA triple-crossover molecules, Nature 407 (2000) 493-496; A.J. Ruben, et al., The past, present and future of molecular computing, Nat. Rev. Mol. Cell. Biol. 1 (2000) 69-72], we believe that the more significant potential of molecular computers lies in their ability to interact directly with a biochemical environment such as the bloodstream and living cells. From this perspective, even simple molecular computations may have

  5. Wanted: Female Computer-Science Students

    ERIC Educational Resources Information Center

    Carlson, Scott

    2006-01-01

    The Computing Research Association revealed that the percentage of American women in computer science and related fields remains low and stagnant, while other fields, like mathematics, science, and chemistry are seeing growing enrollment of women. Some researchers suggest computer-science programs are stacked women and the way they learn, but…

  6. Girls Save the World through Computer Science

    ERIC Educational Resources Information Center

    Murakami, Christine

    2011-01-01

    It's no secret that fewer and fewer women are entering computer science fields. Attracting high school girls to computer science is only part of the solution. Retaining them while they are in higher education or the workforce is also a challenge. To solve this, there is a need to show girls that computer science is a wide-open field that offers…

  7. Computer Science and the Liberal Arts

    ERIC Educational Resources Information Center

    Shannon, Christine

    2010-01-01

    Computer science and the liberal arts have much to offer each other. Yet liberal arts colleges, in particular, have been slow to recognize the opportunity that the study of computer science provides for achieving the goals of a liberal education. After the precipitous drop in computer science enrollments during the first decade of this century,…

  8. Preparing Future Secondary Computer Science Educators

    ERIC Educational Resources Information Center

    Ajwa, Iyad

    2007-01-01

    Although nearly every college offers a major in computer science, many computer science teachers at the secondary level have received little formal training. This paper presents details of a project that could make a significant contribution to national efforts to improve computer science education by combining teacher education and professional…

  9. Toward molecular catalysts by computer.

    PubMed

    Raugei, Simone; DuBois, Daniel L; Rousseau, Roger; Chen, Shentan; Ho, Ming-Hsun; Bullock, R Morris; Dupuis, Michel

    2015-02-17

    CONSPECTUS: Rational design of molecular catalysts requires a systematic approach to designing ligands with specific functionality and precisely tailored electronic and steric properties. It then becomes possible to devise computer protocols to design catalysts by computer. In this Account, we first review how thermodynamic properties such as redox potentials (E°), acidity constants (pKa), and hydride donor abilities (ΔGH(-)) form the basis for a framework for the systematic design of molecular catalysts for reactions that are critical for a secure energy future. We illustrate this for hydrogen evolution and oxidation, oxygen reduction, and CO conversion, and we give references to other instances where it has been successfully applied. The framework is amenable to quantum-chemical calculations and conducive to predictions by computer. We review how density functional theory allows the determination and prediction of these thermodynamic properties within an accuracy relevant to experimentalists (∼0.06 eV for redox potentials, ∼1 pKa unit for pKa values, and 1-2 kcal/mol for hydricities). Computation yielded correlations among thermodynamic properties as they reflect the electron population in the d shell of the metal center, thus substantiating empirical correlations used by experimentalists. These correlations point to the key role of redox potentials and other properties (pKa of the parent aminium for the proton-relay-based catalysts designed in our laboratory) that are easily accessible experimentally or computationally in reducing the parameter space for design. These properties suffice to fully determine free energies maps and profiles associated with catalytic cycles, i.e., the relative energies of intermediates. Their prediction puts us in a position to distinguish a priori between desirable and undesirable pathways and mechanisms. Efficient catalysts have flat free energy profiles that avoid high activation barriers due to low- and high

  10. Manifesto of computational social science

    NASA Astrophysics Data System (ADS)

    Conte, R.; Gilbert, N.; Bonelli, G.; Cioffi-Revilla, C.; Deffuant, G.; Kertesz, J.; Loreto, V.; Moat, S.; Nadal, J.-P.; Sanchez, A.; Nowak, A.; Flache, A.; San Miguel, M.; Helbing, D.

    2012-11-01

    The increasing integration of technology into our lives has created unprecedented volumes of data on society's everyday behaviour. Such data opens up exciting new opportunities to work towards a quantitative understanding of our complex social systems, within the realms of a new discipline known as Computational Social Science. Against a background of financial crises, riots and international epidemics, the urgent need for a greater comprehension of the complexity of our interconnected global society and an ability to apply such insights in policy decisions is clear. This manifesto outlines the objectives of this new scientific direction, considering the challenges involved in it, and the extensive impact on science, technology and society that the success of this endeavour is likely to bring about.

  11. Computer-aided design and computer science technology

    NASA Technical Reports Server (NTRS)

    Fulton, R. E.; Voigt, S. J.

    1976-01-01

    A description is presented of computer-aided design requirements and the resulting computer science advances needed to support aerospace design. The aerospace design environment is examined, taking into account problems of data handling and aspects of computer hardware and software. The interactive terminal is normally the primary interface between the computer system and the engineering designer. Attention is given to user aids, interactive design, interactive computations, the characteristics of design information, data management requirements, hardware advancements, and computer science developments.

  12. Molecular Science Research Center annual report

    SciTech Connect

    Knotek, M.L.

    1991-01-01

    The Chemical Structure and Dynamics group is studying chemical kinetics and reactions dynamics of terrestrial and atmospheric processes as well as the chemistry of complex waste forms and waste storage media. Staff are using new laser systems and surface-mapping techniques in combination with molecular clusters that mimic adsorbate/surface interactions. The Macromolecular Structure and Dynamics group is determining biomolecular structure/function relationships for processes the control the biological transformation of contaminants and the health effects of toxic substances. The Materials and Interfaces program is generating information needed to design and synthesize advanced materials for the analysis and separation of mixed chemical waste, the long-term storage of concentrated hazardous materials, and the development of chemical sensors for environmental monitoring of various organic and inorganic species. The Theory, Modeling, and Simulation group is developing detailed molecular-level descriptions of the chemical, physical, and biological processes in natural and contaminated systems. Researchers are using the full spectrum of computational techniques. The Computer and Information Sciences group is developing new approaches to handle vast amounts of data and to perform calculations for complex natural systems. The EMSL will contain a high-performance computing facility, ancillary computing laboratories, and high-speed data acquisition systems for all major research instruments.

  13. Biomaterial science meets computational biology.

    PubMed

    Hutmacher, Dietmar W; Little, J Paige; Pettet, Graeme J; Loessner, Daniela

    2015-05-01

    There is a pressing need for a predictive tool capable of revealing a holistic understanding of fundamental elements in the normal and pathological cell physiology of organoids in order to decipher the mechanoresponse of cells. Therefore, the integration of a systems bioengineering approach into a validated mathematical model is necessary to develop a new simulation tool. This tool can only be innovative by combining biomaterials science with computational biology. Systems-level and multi-scale experimental data are incorporated into a single framework, thus representing both single cells and collective cell behaviour. Such a computational platform needs to be validated in order to discover key mechano-biological factors associated with cell-cell and cell-niche interactions.

  14. Molecular science for drug development and biomedicine.

    PubMed

    Zhong, Wei-Zhu; Zhou, Shu-Feng

    2014-01-01

    With the avalanche of biological sequences generated in the postgenomic age, molecular science is facing an unprecedented challenge, i.e., how to timely utilize the huge amount of data to benefit human beings. Stimulated by such a challenge, a rapid development has taken place in molecular science, particularly in the areas associated with drug development and biomedicine, both experimental and theoretical. The current thematic issue was launched with the focus on the topic of "Molecular Science for Drug Development and Biomedicine", in hopes to further stimulate more useful techniques and findings from various approaches of molecular science for drug development and biomedicine.[...].

  15. Berkeley Lab Computing Sciences: Accelerating Scientific Discovery

    SciTech Connect

    Hules, John A

    2008-12-12

    Scientists today rely on advances in computer science, mathematics, and computational science, as well as large-scale computing and networking facilities, to increase our understanding of ourselves, our planet, and our universe. Berkeley Lab's Computing Sciences organization researches, develops, and deploys new tools and technologies to meet these needs and to advance research in such areas as global climate change, combustion, fusion energy, nanotechnology, biology, and astrophysics.

  16. Computers in Science: Thinking Outside the Discipline.

    ERIC Educational Resources Information Center

    Hamilton, Todd M.

    2003-01-01

    Describes the Computers in Science course which integrates computer-related techniques into the science disciplines of chemistry, physics, biology, and Earth science. Uses a team teaching approach and teaches students how to solve chemistry problems with spreadsheets, identify minerals with X-rays, and chemical and force analysis. (Contains 14…

  17. Using Computers in the Marine Science Classroom.

    ERIC Educational Resources Information Center

    Walton, Susan; McLamb, L. W.

    1985-01-01

    Discusses various ways in which computers can be used in marine science studies. Includes representative software which illustrate marine science concepts and goals of the Computerized Marine Education Network. (JN)

  18. Know Your Discipline: Teaching the Philosophy of Computer Science

    ERIC Educational Resources Information Center

    Tedre, Matti

    2007-01-01

    The diversity and interdisciplinarity of computer science and the multiplicity of its uses in other sciences make it hard to define computer science and to prescribe how computer science should be carried out. The diversity of computer science also causes friction between computer scientists from different branches. Computer science curricula, as…

  19. Interdisciplinary Educational Collaborations: Chemistry and Computer Science

    ERIC Educational Resources Information Center

    Haines, Ronald S.; Woo, Daniel T.; Hudson, Benjamin T.; Mori, Joji C.; Ngan, Evey S. M.; Pak, Wing-Yee

    2007-01-01

    Research collaborations between chemists and other scientists resulted in significant outcomes such as development of software. Such collaboration provided a realistic learning experience for computer science students.

  20. On teaching computer ethics within a computer science department.

    PubMed

    Quinn, Michael J

    2006-04-01

    The author has surveyed a quarter of the accredited undergraduate computer science programs in the United States. More than half of these programs offer a 'social and ethical implications of computing' course taught by a computer science faculty member, and there appears to be a trend toward teaching ethics classes within computer science departments. Although the decision to create an 'in house' computer ethics course may sometimes be a pragmatic response to pressure from the accreditation agency, this paper argues that teaching ethics within a computer science department can provide students and faculty members with numerous benefits. The paper lists topics that can be covered in a computer ethics course and offers some practical suggestions for making the course successful.

  1. ASCR Workshop on Quantum Computing for Science

    SciTech Connect

    Aspuru-Guzik, Alan; Van Dam, Wim; Farhi, Edward; Gaitan, Frank; Humble, Travis; Jordan, Stephen; Landahl, Andrew J; Love, Peter; Lucas, Robert; Preskill, John; Muller, Richard P.; Svore, Krysta; Wiebe, Nathan; Williams, Carl

    2015-06-01

    This report details the findings of the DOE ASCR Workshop on Quantum Computing for Science that was organized to assess the viability of quantum computing technologies to meet the computational requirements of the DOE’s science and energy mission, and to identify the potential impact of quantum technologies. The workshop was held on February 17-18, 2015, in Bethesda, MD, to solicit input from members of the quantum computing community. The workshop considered models of quantum computation and programming environments, physical science applications relevant to DOE's science mission as well as quantum simulation, and applied mathematics topics including potential quantum algorithms for linear algebra, graph theory, and machine learning. This report summarizes these perspectives into an outlook on the opportunities for quantum computing to impact problems relevant to the DOE’s mission as well as the additional research required to bring quantum computing to the point where it can have such impact.

  2. The science of computing - Parallel computation

    NASA Technical Reports Server (NTRS)

    Denning, P. J.

    1985-01-01

    Although parallel computation architectures have been known for computers since the 1920s, it was only in the 1970s that microelectronic components technologies advanced to the point where it became feasible to incorporate multiple processors in one machine. Concommitantly, the development of algorithms for parallel processing also lagged due to hardware limitations. The speed of computing with solid-state chips is limited by gate switching delays. The physical limit implies that a 1 Gflop operational speed is the maximum for sequential processors. A computer recently introduced features a 'hypercube' architecture with 128 processors connected in networks at 5, 6 or 7 points per grid, depending on the design choice. Its computing speed rivals that of supercomputers, but at a fraction of the cost. The added speed with less hardware is due to parallel processing, which utilizes algorithms representing different parts of an equation that can be broken into simpler statements and processed simultaneously. Present, highly developed computer languages like FORTRAN, PASCAL, COBOL, etc., rely on sequential instructions. Thus, increased emphasis will now be directed at parallel processing algorithms to exploit the new architectures.

  3. Central Computer Science Concepts to Research-Based Teacher Training in Computer Science: An Experimental Study

    ERIC Educational Resources Information Center

    Zendler, Andreas; Klaudt, Dieter

    2012-01-01

    The significance of computer science for economics and society is undisputed. In particular, computer science is acknowledged to play a key role in schools (e.g., by opening multiple career paths). The provision of effective computer science education in schools is dependent on teachers who are able to properly represent the discipline and whose…

  4. Theory-Guided Technology in Computer Science.

    ERIC Educational Resources Information Center

    Ben-Ari, Mordechai

    2001-01-01

    Examines the history of major achievements in computer science as portrayed by winners of the prestigious Turing award and identifies a possibly unique activity called Theory-Guided Technology (TGT). Researchers develop TGT by using theoretical results to create practical technology. Discusses reasons why TGT is practical in computer science and…

  5. Creating Science Simulations through Computational Thinking Patterns

    ERIC Educational Resources Information Center

    Basawapatna, Ashok Ram

    2012-01-01

    Computational thinking aims to outline fundamental skills from computer science that everyone should learn. As currently defined, with help from the National Science Foundation (NSF), these skills include problem formulation, logically organizing data, automating solutions through algorithmic thinking, and representing data through abstraction.…

  6. Reversing: A Fundamental Idea in Computer Science

    ERIC Educational Resources Information Center

    Armoni, Michal; Ginat, David

    2008-01-01

    Reversing is the notion of thinking or working in reverse. Computer science textbooks and tutors recognize it primarily in the form of recursion. However, recursion is only one form of reversing. Reversing appears in the computer science curriculum in many other forms, at various intellectual levels, in a variety of fundamental courses. As such,…

  7. Theory-Guided Technology in Computer Science

    NASA Astrophysics Data System (ADS)

    Ben-Ari, Mordechai

    Scientists usually identify themselves as either theoreticians or experimentalists, while technology - the application of science in practice - is done by engineers. In computer science, these distinctions are often blurred. This paper examines the history of major achievements in computer science as portrayed by the winners of the prestigious Turing Award and identifies a possibly unique activity called Theory-Guided Technology (TGT). Researchers develop TGT by using theoretical results to create practical technology. The reasons why TGT is practical in computer science are discussed, as is the cool reception that TGT has been received by software engineers.

  8. REVIEW ARTICLE: Molecular electronics: prospects for instrumentation and measurement science

    NASA Astrophysics Data System (ADS)

    Petty, M. C.

    1996-05-01

    Molecular electronics is a new, exciting, interdisciplinary field of research. The subject broadly concerns the exploitation of organic materials in electronic and optoelectronic devices. There are many current commercial applications, including liquid crystal displays, conductive polymer sensors and pyroelectric plastics. Longer term developments might include molecular computational devices. In this review, the scope of molecular electronics is first discussed. Three examples of ongoing research that could have an impact on instrumentation and measurement science are then described. This is followed by some speculation on the possibilities for `molecular scale' electronic systems.

  9. Multiscale Computation. Needs and Opportunities for BER Science

    SciTech Connect

    Scheibe, Timothy D.; Smith, Jeremy C.

    2015-01-01

    The Environmental Molecular Sciences Laboratory (EMSL), a scientific user facility managed by Pacific Northwest National Laboratory for the U.S. Department of Energy, Office of Biological and Environmental Research (BER), conducted a one-day workshop on August 26, 2014 on the topic of “Multiscale Computation: Needs and Opportunities for BER Science.” Twenty invited participants, from various computational disciplines within the BER program research areas, were charged with the following objectives; Identify BER-relevant models and their potential cross-scale linkages that could be exploited to better connect molecular-scale research to BER research at larger scales and; Identify critical science directions that will motivate EMSL decisions regarding future computational (hardware and software) architectures.

  10. Structural biology computing: Lessons for the biomedical research sciences.

    PubMed

    Morin, Andrew; Sliz, Piotr

    2013-11-01

    The field of structural biology, whose aim is to elucidate the molecular and atomic structures of biological macromolecules, has long been at the forefront of biomedical sciences in adopting and developing computational research methods. Operating at the intersection between biophysics, biochemistry, and molecular biology, structural biology's growth into a foundational framework on which many concepts and findings of molecular biology are interpreted1 has depended largely on parallel advancements in computational tools and techniques. Without these computing advances, modern structural biology would likely have remained an exclusive pursuit practiced by few, and not become the widely practiced, foundational field it is today. As other areas of biomedical research increasingly embrace research computing techniques, the successes, failures and lessons of structural biology computing can serve as a useful guide to progress in other biomedically related research fields.

  11. Center for Computer Sciences and Technology.

    ERIC Educational Resources Information Center

    National Bureau of Standards (DOC), Washington, DC.

    Functions of the Center for Computer Sciences and Technology (CCST), a national center for computer research and development for the United States government, are described. CCST provides computer and related services to the National Bureau of Standards of which it is a part and to other government agencies on a cost-reimbursable basis. The Office…

  12. Semiotics, Information Science, Documents and Computers.

    ERIC Educational Resources Information Center

    Warner, Julian

    1990-01-01

    Discusses the relationship and value of semiotics to the established domains of information science. Highlights include documentation; computer operations; the language of computing; automata theory; linguistics; speech and writing; and the written language as a unifying principle for the document and the computer. (93 references) (LRW)

  13. Computationally Designed Molecularly Imprinted Materials

    NASA Astrophysics Data System (ADS)

    Pavel, Dumitru; Lagowski, Jolanta; Faid, Karim

    2004-03-01

    Molecular dynamics simulations were carried out for different molecular systems in order to predict the binding affinities, binding energies, binding distances and the active site groups between the simulated molecular systems and different bio-ligands (theophylline and its derivatives), which have been designed and minimized using molecular simulation techniques. The first simulated molecular systems consisted of a ligand and functional monomer, such as methacrylic acid and its derivatives. For each pair of molecular systems, (10 monomers with a ligand and 10 monomers without a ligand) a total energy difference was calculated in order to estimate the binding energy between a ligand and the corresponding monomers. The analysis of the simulated functional monomers with ligands indicates that the functional group of monomers interacting with ligands tends to be either COOH or CH2=CH. The distances between the ligand and monomer, in the most stable cases as indicated above, are between 2.0-4.5 Å. The second simulated molecular systems consisted of a ligand and a polymer. The polymers were obtained from monomers that were simulated above. And similar to monomer study, for each pair of molecular systems, (polymer with a ligand and polymer without a ligand) a total energy difference was calculated in order to estimate the binding energy between ligand and the corresponding polymer. The binding distance between the active site of a polymer and a ligand will also be discussed.

  14. Enabling Earth Science Through Cloud Computing

    NASA Technical Reports Server (NTRS)

    Hardman, Sean; Riofrio, Andres; Shams, Khawaja; Freeborn, Dana; Springer, Paul; Chafin, Brian

    2012-01-01

    Cloud Computing holds tremendous potential for missions across the National Aeronautics and Space Administration. Several flight missions are already benefiting from an investment in cloud computing for mission critical pipelines and services through faster processing time, higher availability, and drastically lower costs available on cloud systems. However, these processes do not currently extend to general scientific algorithms relevant to earth science missions. The members of the Airborne Cloud Computing Environment task at the Jet Propulsion Laboratory have worked closely with the Carbon in Arctic Reservoirs Vulnerability Experiment (CARVE) mission to integrate cloud computing into their science data processing pipeline. This paper details the efforts involved in deploying a science data system for the CARVE mission, evaluating and integrating cloud computing solutions with the system and porting their science algorithms for execution in a cloud environment.

  15. ICT4D: A Computer Science Perspective

    NASA Astrophysics Data System (ADS)

    Sutinen, Erkki; Tedre, Matti

    The term ICT4D refers to the opportunities of Information and Communication Technology (ICT) as an agent of development. Research in that field is often focused on evaluating the feasibility of existing technologies, mostly of Western or Far East Asian origin, in the context of developing regions. A computer science perspective is complementary to that agenda. The computer science perspective focuses on exploring the resources, or inputs, of a particular context and on basing the design of a technical intervention on the available resources, so that the output makes a difference in the development context. The modus operandi of computer science, construction, interacts with evaluation and exploration practices. An analysis of a contextualized information technology curriculum of Tumaini University in southern Tanzania shows the potential of the computer science perspective for designing meaningful information and communication technology for a developing region.

  16. Code 672 observational science branch computer networks

    NASA Technical Reports Server (NTRS)

    Hancock, D. W.; Shirk, H. G.

    1988-01-01

    In general, networking increases productivity due to the speed of transmission, easy access to remote computers, ability to share files, and increased availability of peripherals. Two different networks within the Observational Science Branch are described in detail.

  17. Computer Science: A Hard-Applied Discipline?

    ERIC Educational Resources Information Center

    Clark, Martyn

    2003-01-01

    Examines the debate concerning the teaching of Computer Science as either a mathematics or engineering course. Suggest some reasons for the difference of opinion and highlight the implications for what students might learn about the disciplinary context. (SWM)

  18. Computer Science Concept Inventories: Past and Future

    ERIC Educational Resources Information Center

    Taylor, C.; Zingaro, D.; Porter, L.; Webb, K. C.; Lee, C. B.; Clancy, M.

    2014-01-01

    Concept Inventories (CIs) are assessments designed to measure student learning of core concepts. CIs have become well known for their major impact on pedagogical techniques in other sciences, especially physics. Presently, there are no widely used, validated CIs for computer science. However, considerable groundwork has been performed in the form…

  19. Molecular computing revisited: a Moore's Law?

    PubMed

    Livstone, Michael S; van Noort, Danny; Landweber, Laura F

    2003-03-01

    Moore's Law states that the processing power of microchips doubles every one to two years. This observation might apply to the nascent field of molecular computing, in which biomolecules carry out logical operations. Incorporation of new technologies that improve sensitivity and throughput has increased the complexity of problems that can be addressed. It is an ultimate goal for molecular computers to use the full potential of massive parallelism.

  20. Grid Computing for Earth Science

    NASA Astrophysics Data System (ADS)

    Renard, Philippe; Badoux, Vincent; Petitdidier, Monique; Cossu, Roberto

    2009-04-01

    The fundamental challenges facing humankind at the beginning of the 21st century require an effective response to the massive changes that are putting increasing pressure on the environment and society. The worldwide Earth science community, with its mosaic of disciplines and players (academia, industry, national surveys, international organizations, and so forth), provides a scientific basis for addressing issues such as the development of new energy resources; a secure water supply; safe storage of nuclear waste; the analysis, modeling, and mitigation of climate changes; and the assessment of natural and industrial risks. In addition, the Earth science community provides short- and medium-term prediction of weather and natural hazards in real time, and model simulations of a host of phenomena relating to the Earth and its space environment. These capabilities require that the Earth science community utilize, both in real and remote time, massive amounts of data, which are usually distributed among many different organizations and data centers.

  1. Informing Mechanistic Toxicology with Computational Molecular Models

    EPA Science Inventory

    Computational molecular models of chemicals interacting with biomolecular targets provides toxicologists a valuable, affordable, and sustainable source of in silico molecular level information that augments, enriches, and complements in vitro and in vivo effo...

  2. Teaching Computer Science at a Small University

    ERIC Educational Resources Information Center

    Briner, Jack V., Jr.; Roberts, James E.; Worthy, Fred

    2005-01-01

    Small universities do not have all of the resources that larger ones do. There are fewer computers, fewer teachers, fewer technicians and of course less money. Charleston Southern University (CSU) seeks to be one of the smallest universities to meet national accreditation standards in computer science (ABET-CAC). This presentation will provide a…

  3. Group Projects and the Computer Science Curriculum

    ERIC Educational Resources Information Center

    Joy, Mike

    2005-01-01

    Group projects in computer science are normally delivered with reference to good software engineering practice. The discipline of software engineering is rapidly evolving, and the application of the latest 'agile techniques' to group projects causes a potential conflict with constraints imposed by regulating bodies on the computer science…

  4. Teaching Computer Science through Problems, Not Solutions

    ERIC Educational Resources Information Center

    Fee, Samuel B.; Holland-Minkley, Amanda M.

    2010-01-01

    Regardless of the course topic, every instructor in a computing field endeavors to engage their students in deep problem-solving and critical thinking. One of the specific learning outcomes throughout our computer science curriculum is the development of independent, capable problem solving--and we believe good pedagogy can bring such about. Our…

  5. Computer Science 205. Interim Guide, 1983.

    ERIC Educational Resources Information Center

    Manitoba Dept. of Education, Winnipeg.

    This guide to a 4-unit, required high school computer science course emphasizes problem solving and computer programming and is designed for use with a variety of hardware configurations and programming languages. An overview covers the program rationale, goals and objectives, program design and description, program implementation, time allotment,…

  6. Computational Nanotechnology Molecular Electronics, Materials and Machines

    NASA Technical Reports Server (NTRS)

    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.

  7. Computer science concept inventories: past and future

    NASA Astrophysics Data System (ADS)

    Taylor, C.; Zingaro, D.; Porter, L.; Webb, K. C.; Lee, C. B.; Clancy, M.

    2014-10-01

    Concept Inventories (CIs) are assessments designed to measure student learning of core concepts. CIs have become well known for their major impact on pedagogical techniques in other sciences, especially physics. Presently, there are no widely used, validated CIs for computer science. However, considerable groundwork has been performed in the form of identifying core concepts, analyzing student misconceptions, and developing CI assessment questions. Although much of the work has been focused on CS1 and a CI has been developed for digital logic, some preliminary work on CIs is underway for other courses. This literature review examines CI work in other STEM disciplines, discusses the preliminary development of CIs in computer science, and outlines related research in computer science education that contributes to CI development.

  8. Computation Directorate and Science& Technology Review Computational Science and Research Featured in 2002

    SciTech Connect

    Alchorn, A L

    2003-04-04

    't improve another 10 orders of magnitude in the next 50 years. For years I have heard talk of hitting the physical limits of Moore's Law, but new technologies will take us into the next phase of computer processing power such as 3-D chips, molecular computing, quantum computing, and more. Big computers are icons or symbols of the culture and larger infrastructure that exists at LLNL to guide scientific discovery and engineering development. We have dealt with balance issues for 50 years and will continue to do so in our quest for a digital proxy of the properties of matter at extremely high temperatures and pressures. I believe that the next big computational win will be the merger of high-performance computing with information management. We already create terabytes--soon to be petabytes--of data. Efficiently storing, finding, visualizing and extracting data and turning that into knowledge which aids decision-making and scientific discovery is an exciting challenge. In the meantime, please enjoy this retrospective on computational physics, computer science, advanced software technologies, and applied mathematics performed by programs and researchers at LLNL during 2002. It offers a glimpse into the stimulating world of computational science in support of the national missions and homeland defense.

  9. Committee on Atomic, Molecular and Optical Sciences

    SciTech Connect

    Lancaster, James

    2015-06-30

    The Committee on Atomic, Molecular, and Optical Sciences (CAMOS) is a standing activity of the National Research Council (NRC) that operates under the auspices of the Board on Physics and Astronomy. CAMOS is one of five standing committees of the BPA that are charged with assisting it in achieving its goals—monitoring the health of physics and astronomy, identifying important new developments at the scientific forefronts, fostering interactions with other fields, strengthening connections to technology, facilitating effective service to the nation, and enhancing education in physics. CAMOS provides these capabilities for the atomic, molecular and optical (AMO) sciences.

  10. Molecular Realizations of Quantum Computing 2007

    NASA Astrophysics Data System (ADS)

    Nakahara, Mikio; Ota, Yukihiro; Rahimi, Robabeh; Kondo, Yasushi; Tada-Umezaki, Masahito

    2009-06-01

    Liquid-state NMR quantum computer: working principle and some examples / Y. Kondo -- Flux qubits, tunable coupling and beyond / A. O. Niskanen -- Josephson phase qubits, and quantum communication via a resonant cavity / M. A. Sillanpää -- Quantum computing using pulse-based electron-nuclear double resonance (ENDOR): molecular spin-qubits / K. Sato ... [et al.] -- Fullerene C[symbol]: a possible molecular quantum computer / T. Wakabayashi -- Molecular magnets for quantum computation / T. Kuroda -- Errors in a plausible scheme of quantum gates in Kane's model / Y. Ota -- Yet another formulation for quantum simultaneous noncooperative bimatrix games / A. SaiToh, R. Rahimi, M. Nakahara -- Continuous-variable teleportation of single-photon states and an accidental cloning of a photonic qubit in two-channel teleportation / T. Ide.

  11. Computers: The Science of Deduction.

    ERIC Educational Resources Information Center

    Schechter, Bruce

    1982-01-01

    Describes the Automated Reasoning Assistant (AURA) computer program at the Argonne National Laboratory. Given a set of initial assumptions (axioms) and a problem, AURA follows a logical path leading to a solution. Includes types of problems which can be solved. (JN)

  12. SIAM Conference on Computational Science and Engineering

    SciTech Connect

    2003-01-01

    The Second SIAM Conference on Computational Science and Engineering was held in San Diego from February 10-12, 2003. Total conference attendance was 553. This is a 23% increase in attendance over the first conference. The focus of this conference was to draw attention to the tremendous range of major computational efforts on large problems in science and engineering, to promote the interdisciplinary culture required to meet these large-scale challenges, and to encourage the training of the next generation of computational scientists. Computational Science & Engineering (CS&E) is now widely accepted, along with theory and experiment, as a crucial third mode of scientific investigation and engineering design. Aerospace, automotive, biological, chemical, semiconductor, and other industrial sectors now rely on simulation for technical decision support. For federal agencies also, CS&E has become an essential support for decisions on resources, transportation, and defense. CS&E is, by nature, interdisciplinary. It grows out of physical applications and it depends on computer architecture, but at its heart are powerful numerical algorithms and sophisticated computer science techniques. From an applied mathematics perspective, much of CS&E has involved analysis, but the future surely includes optimization and design, especially in the presence of uncertainty. Another mathematical frontier is the assimilation of very large data sets through such techniques as adaptive multi-resolution, automated feature search, and low-dimensional parameterization. The themes of the 2003 conference included, but were not limited to: Advanced Discretization Methods; Computational Biology and Bioinformatics; Computational Chemistry and Chemical Engineering; Computational Earth and Atmospheric Sciences; Computational Electromagnetics; Computational Fluid Dynamics; Computational Medicine and Bioengineering; Computational Physics and Astrophysics; Computational Solid Mechanics and Materials; CS

  13. Computational methods for molecular docking

    SciTech Connect

    Klebe, G.; Lengauer, T.

    1995-12-31

    This tutorial was one of eight tutorials selected to be presented at the Third International Conference on Intelligent Systems for Molecular Biology which was held in the United Kingdom from July 16 to 19, 1995. Recently, it has been demonstrated that the knowledge of the three-dimensional structure of the protein can be used to derive new protein ligands with improved binding properties. This tutorial focuses on the following questions: What is its binding affinity toward a particular receptor? What are putative conformations of a ligand at the binding site? What are the similarities of different ligands in terms of their recognition capabilities? Where and in which orientation will a ligand bind to the active site? How is a new putative protein ligand selected? An overview is presented of the algorithms which are presently used to handle and predict protein-ligand interactions and to dock small molecule ligands into proteins.

  14. Probability, statistics, and computational science.

    PubMed

    Beerenwinkel, Niko; Siebourg, Juliane

    2012-01-01

    In this chapter, we review basic concepts from probability theory and computational statistics that are fundamental to evolutionary genomics. We provide a very basic introduction to statistical modeling and discuss general principles, including maximum likelihood and Bayesian inference. Markov chains, hidden Markov models, and Bayesian network models are introduced in more detail as they occur frequently and in many variations in genomics applications. In particular, we discuss efficient inference algorithms and methods for learning these models from partially observed data. Several simple examples are given throughout the text, some of which point to models that are discussed in more detail in subsequent chapters.

  15. Plagiarism in computer science courses

    SciTech Connect

    Harris, J.K.

    1994-12-31

    Plagiarism of computer programs has long been a problem in higher education. Ease of electronic copying, vague understanding by students as to what constitutes plagiarism, increasing acceptance of plagiarism by students, lack of enforcement by instructors and school administrators, and a whole host of other factors contribute to plagiarism. The first step in curbing plagiarism is prevention, the second (and much less preferable) is detection. History files and software metrics can be used as a tool to aid in detecting possible plagiarism. This paper gives advice concerning how to deal with plagiarism and with using software monitors to detect plagiarism.

  16. Integrated Multiscale Modeling of Molecular Computing Devices

    SciTech Connect

    Jerzy Bernholc

    2011-02-03

    will some day reach a miniaturization limit, forcing designers of Si-based electronics to pursue increased performance by other means. Any other alternative approach would have the unenviable task of matching the ability of Si technology to pack more than a billion interconnected and addressable devices on a chip the size of a thumbnail. Nevertheless, the prospects of developing alternative approaches to fabricate electronic devices have spurred an ever-increasing pace of fundamental research. One of the promising possibilities is molecular electronics (ME), self-assembled molecular-based electronic systems composed of single-molecule devices in ultra dense, ultra fast molecular-sized components. This project focused on developing accurate, reliable theoretical modeling capabilities for describing molecular electronics devices. The participants in the project are given in Table 1. The primary outcomes of this fundamental computational science grant are publications in the open scientific literature. As listed below, 62 papers have been published from this project. In addition, the research has also been the subject of more than 100 invited talks at conferences, including several plenary or keynote lectures. Many of the goals of the original proposal were completed. Specifically, the multi-disciplinary group developed a unique set of capabilities and tools for investigating electron transport in fabricated and self-assembled nanostructures at multiple length and time scales.

  17. Modeling and Computer Simulation: Molecular Dynamics and Kinetic Monte Carlo

    SciTech Connect

    Wirth, B.D.; Caturla, M.J.; Diaz de la Rubia, T.

    2000-10-10

    Recent years have witnessed tremendous advances in the realistic multiscale simulation of complex physical phenomena, such as irradiation and aging effects of materials, made possible by the enormous progress achieved in computational physics for calculating reliable, yet tractable interatomic potentials and the vast improvements in computational power and parallel computing. As a result, computational materials science is emerging as an important complement to theory and experiment to provide fundamental materials science insight. This article describes the atomistic modeling techniques of molecular dynamics (MD) and kinetic Monte Carlo (KMC), and an example of their application to radiation damage production and accumulation in metals. It is important to note at the outset that the primary objective of atomistic computer simulation should be obtaining physical insight into atomic-level processes. Classical molecular dynamics is a powerful method for obtaining insight about the dynamics of physical processes that occur on relatively short time scales. Current computational capability allows treatment of atomic systems containing as many as 10{sup 9} atoms for times on the order of 100 ns (10{sup -7}s). The main limitation of classical MD simulation is the relatively short times accessible. Kinetic Monte Carlo provides the ability to reach macroscopic times by modeling diffusional processes and time-scales rather than individual atomic vibrations. Coupling MD and KMC has developed into a powerful, multiscale tool for the simulation of radiation damage in metals.

  18. BIONET: national computer resource for molecular biology.

    PubMed Central

    Smith, D H; Brutlag, D; Friedland, P; Kedes, L H

    1986-01-01

    This paper describes briefly the BIONET National Computer Resource for Molecular Biology. This presentation is intended as information for scientists in molecular biology and related disciplines who require access to computational methods for sequence analysis. We describe the goals, and the service and research opportunities offered to the community by BIONET, the relationship of BIONET to other national and regional resources, our recent efforts toward distribution of the resource to BIONET Satellites, and procedures for investigators to gain access to the Resource. PMID:3945548

  19. Computers, health care, and medical information science.

    PubMed

    Lincoln, T L; Korpman, R A

    1980-10-17

    The clinical laboratory is examined as a microcosm of the entire health care delivery system. The introduction of computers into the clinical laboratory raises issues that are difficult to resolve by the methods of information science or medical science applied in isolation. The melding of these two disciplines, together with the contributions of other disciplines, has created a new field of study called medical information science. The emergence of this new discipline and some specific problem-solving approaches used in its application in the clinical laboratory are examined.

  20. Seeing beyond Computer Science and Software Engineering

    NASA Astrophysics Data System (ADS)

    Nori, Kesav Vithal

    The boundaries of computer science are defined by what symbolic computation can accomplish. Software Engineering is concerned with effective use of computing technology to support automatic computation on a large scale so as to construct desirable solutions to worthwhile problems. Both focus on what happens within the machine. In contrast, most practical applications of computing support end-users in realizing (often unsaid) objectives. It is often said that such objectives cannot be even specified, e.g., what is the specification of MS Word, or for that matter, any flavour of UNIX? This situation points to the need for architecting what people do with computers. Based on Systems Thinking and Cybernetics, we present such a viewpoint which hinges on Human Responsibility and means of living up to it.

  1. Democratizing Children's Computation: Learning Computational Science as Aesthetic Experience

    ERIC Educational Resources Information Center

    Farris, Amy Voss; Sengupta, Pratim

    2016-01-01

    In this essay, Amy Voss Farris and Pratim Sengupta argue that a democratic approach to children's computing education in a science class must focus on the "aesthetics" of children's experience. In "Democracy and Education," Dewey links "democracy" with a distinctive understanding of "experience." For Dewey,…

  2. Science Prospects And Benefits with Exascale Computing

    SciTech Connect

    Kothe, Douglas B

    2007-12-01

    Scientific computation has come into its own as a mature technology in all fields of science. Never before have we been able to accurately anticipate, analyze, and plan for complex events that have not yet occurred from the operation of a reactor running at 100 million degrees centigrade to the changing climate a century down the road. Combined with the more traditional approaches of theory and experiment, scientific computation provides a profound tool for insight and solution as we look at complex systems containing billions of components. Nevertheless, it cannot yet do all we would like. Much of scientific computation s potential remains untapped in areas such as materials science, Earth science, energy assurance, fundamental science, biology and medicine, engineering design, and national security because the scientific challenges are far too enormous and complex for the computational resources at hand. Many of these challenges are of immediate global importance. These challenges can be overcome by a revolution in computing that promises real advancement at a greatly accelerated pace. Planned petascale systems (capable of a petaflop, or 1015 floating point operations per second) in the next 3 years and exascale systems (capable of an exaflop, or 1018 floating point operations per second) in the next decade will provide an unprecedented opportunity to attack these global challenges through modeling and simulation. Exascale computers, with a processing capability similar to that of the human brain, will enable the unraveling of longstanding scientific mysteries and present new opportunities. Table ES.1 summarizes these scientific opportunities, their key application areas, and the goals and associated benefits that would result from solutions afforded by exascale computing.

  3. Computing by molecular self-assembly

    PubMed Central

    Jonoska, Nataša; Seeman, Nadrian C.

    2012-01-01

    The paper reviews two computing models by DNA self-assembly whose proof of principal have recently been experimentally confirmed. The first model incorporates DNA nano-devices and triple crossover DNA molecules to algorithmically arrange non-DNA species. This is achieved by simulating a finite-state automaton with output where golden nanoparticles are assembled to read-out the result. In the second model, a complex DNA molecule representing a graph emerges as a solution of a computational problem. This supports the idea that in molecular self-assembly computing, it may be necessary to develop the notion of shape processing besides the classical approach through symbol processing. PMID:23919130

  4. Online Computer Science Education in Australasia

    ERIC Educational Resources Information Center

    Bower, M.

    2007-01-01

    This paper reviews contemporary research literature in the area of online computer science education that has emanated from Australasia. First the literature is summarized, initially categorized by content as relating to course design, assessment, collaboration, teaching, and learning through online environments. On the basis of the themes and…

  5. Teaching Computer Science Courses in Distance Learning

    ERIC Educational Resources Information Center

    Huan, Xiaoli; Shehane, Ronald; Ali, Adel

    2011-01-01

    As the success of distance learning (DL) has driven universities to increase the courses offered online, certain challenges arise when teaching computer science (CS) courses to students who are not physically co-located and have individual learning schedules. Teaching CS courses involves high level demonstrations and interactivity between the…

  6. Learning Computer Science Concepts with Scratch

    ERIC Educational Resources Information Center

    Meerbaum-Salant, Orni; Armoni, Michal; Ben-Ari, Mordechai

    2013-01-01

    Scratch is a visual programming environment that is widely used by young people. We investigated if Scratch can be used to teach concepts of computer science (CS). We developed learning materials for middle-school students that were designed according to the constructionist philosophy of Scratch and evaluated them in a few schools during two…

  7. Situated Learning in Computer Science Education

    ERIC Educational Resources Information Center

    Ben-Ari, Mordechai

    2004-01-01

    Sociocultural theories of learning such as Wenger and Lave's situated learning have been suggested as alternatives to cognitive theories of learning like constructivism. This article examines situated learning within the context of computer science (CS) education. Situated learning accurately describes some CS communities like open-source software…

  8. The Student/Library Computer Science Collaborative

    ERIC Educational Resources Information Center

    Hahn, Jim

    2015-01-01

    With funding from an Institute of Museum and Library Services demonstration grant, librarians of the Undergraduate Library at the University of Illinois at Urbana-Champaign partnered with students in computer science courses to design and build student-centered mobile apps. The grant work called for demonstration of student collaboration…

  9. Teaching Computer Science to Health Professionals.

    ERIC Educational Resources Information Center

    Safir, Aran; And Others

    1981-01-01

    In 1971 the National Library of Medicine underwrote the promotion of computer technology integration into clinical medicine by providing graduate-level training for faculty members in the health sciences. The experience of the Mount Sinai School of Medicine in the implementation of an NLM training grant is reported. (MLW)

  10. Computational Experiments for Science and Engineering Education

    NASA Technical Reports Server (NTRS)

    Xie, Charles

    2011-01-01

    How to integrate simulation-based engineering and science (SBES) into the science curriculum smoothly is a challenging question. For the importance of SBES to be appreciated, the core value of simulations-that they help people understand natural phenomena and solve engineering problems-must be taught. A strategy to achieve this goal is to introduce computational experiments to the science curriculum to replace or supplement textbook illustrations and exercises and to complement or frame hands-on or wet lab experiments. In this way, students will have an opportunity to learn about SBES without compromising other learning goals required by the standards and teachers will welcome these tools as they strengthen what they are already teaching. This paper demonstrates this idea using a number of examples in physics, chemistry, and engineering. These exemplary computational experiments show that it is possible to create a curriculum that is both deeper and wider.

  11. Constructing a Computer from Molecular Components

    NASA Astrophysics Data System (ADS)

    Tour, James

    2005-03-01

    Constructing a Computer from Molecular Components Research efforts directed toward constructing a molecular computer will be described in the context of recent developments in nanotechnology. Routes will be outlined from the synthesis of the basic building blocks such as wires and alligator clips, to the assembly of the processing functional blocks. Specific achievements include: (1) isolation of single molecules in alkane thiolate self-assembled monolayers and addressing them with an STM probe, (2) single molecule conductance measurements using a mechanically controllable break junction, (3) 30 nm bundles, approximately 1000 molecules, of precisely tailored molecular structures showing negative differential resistance with peak-to-valley responses far exceeding those for solid state devices, (4) dynamic random access memories (DRAMs) constructed from 1000 molecule units that possess 15 minute information hold times at room temperature, (5) demonstration of single-molecule switching events and (6) initial assemblies and programming of molecular CPUs in a NanoCell configuration that show room temperature electronic memory with days or electronic hold time, and the programming of logic gates such as AND, OR, NAND and NOR gates. Full silicon-molecule interfaces are used in the generation 3 NanoCell, as well as molecular FETs (MoleFETs). Finally, a molecular testbed has been developed that involves only semiconductor contacts (no metal contacts) to the molecules, thereby mitigating electromigration.

  12. Computational thinking in life science education.

    PubMed

    Rubinstein, Amir; Chor, Benny

    2014-11-01

    We join the increasing call to take computational education of life science students a step further, beyond teaching mere programming and employing existing software tools. We describe a new course, focusing on enriching the curriculum of life science students with abstract, algorithmic, and logical thinking, and exposing them to the computational "culture." The design, structure, and content of our course are influenced by recent efforts in this area, collaborations with life scientists, and our own instructional experience. Specifically, we suggest that an effective course of this nature should: (1) devote time to explicitly reflect upon computational thinking processes, resisting the temptation to drift to purely practical instruction, (2) focus on discrete notions, rather than on continuous ones, and (3) have basic programming as a prerequisite, so students need not be preoccupied with elementary programming issues. We strongly recommend that the mere use of existing bioinformatics tools and packages should not replace hands-on programming. Yet, we suggest that programming will mostly serve as a means to practice computational thinking processes. This paper deals with the challenges and considerations of such computational education for life science students. It also describes a concrete implementation of the course and encourages its use by others.

  13. Computational Thinking in Life Science Education

    PubMed Central

    Rubinstein, Amir; Chor, Benny

    2014-01-01

    We join the increasing call to take computational education of life science students a step further, beyond teaching mere programming and employing existing software tools. We describe a new course, focusing on enriching the curriculum of life science students with abstract, algorithmic, and logical thinking, and exposing them to the computational “culture.” The design, structure, and content of our course are influenced by recent efforts in this area, collaborations with life scientists, and our own instructional experience. Specifically, we suggest that an effective course of this nature should: (1) devote time to explicitly reflect upon computational thinking processes, resisting the temptation to drift to purely practical instruction, (2) focus on discrete notions, rather than on continuous ones, and (3) have basic programming as a prerequisite, so students need not be preoccupied with elementary programming issues. We strongly recommend that the mere use of existing bioinformatics tools and packages should not replace hands-on programming. Yet, we suggest that programming will mostly serve as a means to practice computational thinking processes. This paper deals with the challenges and considerations of such computational education for life science students. It also describes a concrete implementation of the course and encourages its use by others. PMID:25411839

  14. Molecular Science Research Center, 1991 annual report

    SciTech Connect

    Knotek, M.L.

    1992-03-01

    During 1991, the Molecular Science Research Center (MSRC) experienced solid growth and accomplishment and the Environmental, and Molecular Sciences Laboratory (EMSL) construction project moved forward. We began with strong programs in chemical structure and dynamics and theory, modeling, and simulation, and both these programs continued to thrive. We also made significant advances in the development of programs in materials and interfaces and macromolecular structure and dynamics, largely as a result of the key staff recruited to lead these efforts. If there was one pervasive activity for the past year, however, it was to strengthen the role of the EMSL in the overall environmental restoration and waste management (ER/WM) mission at Hanford. These extended activities involved not only MSRC and EMSL staff but all PNL scientific and technical staff engaged in ER/WM programs.

  15. [Earth Science Technology Office's Computational Technologies Project

    NASA Technical Reports Server (NTRS)

    Fischer, James (Technical Monitor); Merkey, Phillip

    2005-01-01

    This grant supported the effort to characterize the problem domain of the Earth Science Technology Office's Computational Technologies Project, to engage the Beowulf Cluster Computing Community as well as the High Performance Computing Research Community so that we can predict the applicability of said technologies to the scientific community represented by the CT project and formulate long term strategies to provide the computational resources necessary to attain the anticipated scientific objectives of the CT project. Specifically, the goal of the evaluation effort is to use the information gathered over the course of the Round-3 investigations to quantify the trends in scientific expectations, the algorithmic requirements and capabilities of high-performance computers to satisfy this anticipated need.

  16. Computational ecology as an emerging science

    PubMed Central

    Petrovskii, Sergei; Petrovskaya, Natalia

    2012-01-01

    It has long been recognized that numerical modelling and computer simulations can be used as a powerful research tool to understand, and sometimes to predict, the tendencies and peculiarities in the dynamics of populations and ecosystems. It has been, however, much less appreciated that the context of modelling and simulations in ecology is essentially different from those that normally exist in other natural sciences. In our paper, we review the computational challenges arising in modern ecology in the spirit of computational mathematics, i.e. with our main focus on the choice and use of adequate numerical methods. Somewhat paradoxically, the complexity of ecological problems does not always require the use of complex computational methods. This paradox, however, can be easily resolved if we recall that application of sophisticated computational methods usually requires clear and unambiguous mathematical problem statement as well as clearly defined benchmark information for model validation. At the same time, many ecological problems still do not have mathematically accurate and unambiguous description, and available field data are often very noisy, and hence it can be hard to understand how the results of computations should be interpreted from the ecological viewpoint. In this scientific context, computational ecology has to deal with a new paradigm: conventional issues of numerical modelling such as convergence and stability become less important than the qualitative analysis that can be provided with the help of computational techniques. We discuss this paradigm by considering computational challenges arising in several specific ecological applications. PMID:23565336

  17. Computer animation and improved student comprehension of basic science concepts.

    PubMed

    Thatcher, Jack D

    2006-01-01

    Many medical students have difficulty learning basic science, either because they find the material challenging to comprehend or because they believe it has limited clinical application. Computer-assisted instruction (CAI)--ie, computer animation--can clarify instruction by allowing students to visualize complex, dynamic processes in an interesting presentation. At West Virginia School of Osteopathic Medicine (WVSOM) in Lewisburg, a series of computer animations have been developed to present concepts in molecular and cellular biology. The author conducted an investigation to compare the efficacy of one representative computer animation with that of traditional textbook material. The subjects were 22 students who had been admitted to WVSOM but who had not yet begun classes. The experimental design of the study consisted of a prelesson test, a lesson, and a postlesson test. The lesson explained the process of deoxyribonucleic acid (DNA) replication using either a computer animation (n=12) or a chapter from a textbook (n=10). Lesson comprehension as measured by the tests was significantly higher for subjects who used the computer animation than for subjects who used the textbook (P<.01). Furthermore, reviewing the text after studying with the computer animation did not raise test scores, suggesting that the animation was sufficient for learning and the text was unnecessary. After the study, a majority of subjects indicated a preference for the animation over the text. These results demonstrate that CAI can be an effective tool for relating basic science to medical students by improving comprehension and eliciting interest in the lessons.

  18. Computer animation and improved student comprehension of basic science concepts.

    PubMed

    Thatcher, Jack D

    2006-01-01

    Many medical students have difficulty learning basic science, either because they find the material challenging to comprehend or because they believe it has limited clinical application. Computer-assisted instruction (CAI)--ie, computer animation--can clarify instruction by allowing students to visualize complex, dynamic processes in an interesting presentation. At West Virginia School of Osteopathic Medicine (WVSOM) in Lewisburg, a series of computer animations have been developed to present concepts in molecular and cellular biology. The author conducted an investigation to compare the efficacy of one representative computer animation with that of traditional textbook material. The subjects were 22 students who had been admitted to WVSOM but who had not yet begun classes. The experimental design of the study consisted of a prelesson test, a lesson, and a postlesson test. The lesson explained the process of deoxyribonucleic acid (DNA) replication using either a computer animation (n=12) or a chapter from a textbook (n=10). Lesson comprehension as measured by the tests was significantly higher for subjects who used the computer animation than for subjects who used the textbook (P<.01). Furthermore, reviewing the text after studying with the computer animation did not raise test scores, suggesting that the animation was sufficient for learning and the text was unnecessary. After the study, a majority of subjects indicated a preference for the animation over the text. These results demonstrate that CAI can be an effective tool for relating basic science to medical students by improving comprehension and eliciting interest in the lessons. PMID:16428683

  19. Scientific Visualization and Computational Science: Natural Partners

    NASA Technical Reports Server (NTRS)

    Uselton, Samuel P.; Lasinski, T. A. (Technical Monitor)

    1995-01-01

    Scientific visualization is developing rapidly, stimulated by computational science, which is gaining acceptance as a third alternative to theory and experiment. Computational science is based on numerical simulations of mathematical models derived from theory. But each individual simulation is like a hypothetical experiment; initial conditions are specified, and the result is a record of the observed conditions. Experiments can be simulated for situations that can not really be created or controlled. Results impossible to measure can be computed.. Even for observable values, computed samples are typically much denser. Numerical simulations also extend scientific exploration where the mathematics is analytically intractable. Numerical simulations are used to study phenomena from subatomic to intergalactic scales and from abstract mathematical structures to pragmatic engineering of everyday objects. But computational science methods would be almost useless without visualization. The obvious reason is that the huge amounts of data produced require the high bandwidth of the human visual system, and interactivity adds to the power. Visualization systems also provide a single context for all the activities involved from debugging the simulations, to exploring the data, to communicating the results. Most of the presentations today have their roots in image processing, where the fundamental task is: Given an image, extract information about the scene. Visualization has developed from computer graphics, and the inverse task: Given a scene description, make an image. Visualization extends the graphics paradigm by expanding the possible input. The goal is still to produce images; the difficulty is that the input is not a scene description displayable by standard graphics methods. Visualization techniques must either transform the data into a scene description or extend graphics techniques to display this odd input. Computational science is a fertile field for visualization

  20. A Web of Resources for Introductory Computer Science.

    ERIC Educational Resources Information Center

    Rebelsky, Samuel A.

    As the field of Computer Science has grown, the syllabus of the introductory Computer Science course has changed significantly. No longer is it a simple introduction to programming or a tutorial on computer concepts and applications. Rather, it has become a survey of the field of Computer Science, touching on a wide variety of topics from digital…

  1. [Computer Science and Telecommunications Board activities

    SciTech Connect

    Blumenthal, M.S.

    1993-02-23

    The board considers technical and policy issues pertaining to computer science, telecommunications, and associated technologies. Functions include providing a base of expertise for these fields in NRC, monitoring and promoting health of these fields, initiating studies of these fields as critical resources and sources of national economic strength, responding to requests for advice, and fostering interaction among the technologies and the other pure and applied science and technology. This document describes its major accomplishments, current programs, other sponsored activities, cooperative ventures, and plans and prospects.

  2. Basis Set Exchange: A Community Database for Computational Sciences

    SciTech Connect

    Schuchardt, Karen L.; Didier, Brett T.; Elsethagen, Todd O.; Sun, Lisong; Gurumoorthi, Vidhya; Chase, Jared M.; Li, Jun; Windus, Theresa L.

    2007-05-01

    Basis sets are one of the most important input data for computational models in the chemistry, materials, biology and other science domains that utilize computational quantum mechanics methods. Providing a shared, web accessible environment where researchers can not only download basis sets in their required format, but browse the data, contribute new basis sets, and ultimately curate and manage the data as a community will facilitate growth of this resource and encourage sharing both data and knowledge. We describe the Basis Set Exchange (BSE), a web portal that provides advanced browsing and download capabilities, facilities for contributing basis set data, and an environment that incorporates tools to foster development and interaction of communities. The BSE leverages and enables continued development of the basis set library originally assembled at the Environmental Molecular Sciences Laboratory.

  3. Computer programming: Science, art, or both?

    NASA Astrophysics Data System (ADS)

    Gum, Sandra Trent

    The purpose of this study was to determine if spatial intelligence contributes to a student's success in a computer science major or if mathematical-logical intelligence is sufficient data on which to base a prediction of success. The study was performed at a small university. The sample consisted of 15 computer science (CS) majors, enrolled in a computer science class, and 15 non-CS-majors, enrolled in a statistics class. Seven of the CS-majors were considered advanced and seven were considered less advanced. The independent measures were: the mathematics and the English scores from the ACT/SAT (CS-majors); a questionnaire to obtain personal information; the major area of study which compared CS-majors to all other majors; and the number of completed computer science classes (CS-majors) to determine advanced and less advanced CS-majors. The dependent measures were: a multiple intelligence inventory for adults to determine perception of intelligences; the GEFT to determine field independence independence; the Card Rotations Test to determine spatial orientation ability; the Maze Tracing Speed Test to determine spatial scanning ability; and the Surface Development test to determine visualization ability. The visualization measure correlated positively and significantly with the GEFT. The year in college correlated positively and significantly with the GEFT and visualization measure for CS-majors and correlated negatively for non-CS-majors. Although non-CS-majors scored higher on the spatial orientation measure, CS-majors scored significantly higher on the spatial scanning measure. The year in college correlated negatively with many of the measures and perceptions of intelligences among both groups; however, there were more significant negative correlations among non-CS-majors. Results indicated that experience in computer programming may increase field independence, visualization ability, and spatial scanning ability while decreasing spatial orientation ability. The

  4. Research Institute for Advanced Computer Science

    NASA Technical Reports Server (NTRS)

    Gross, Anthony R. (Technical Monitor); Leiner, Barry M.

    2000-01-01

    The Research Institute for Advanced Computer Science (RIACS) carries out basic research and technology development in computer science, in support of the National Aeronautics and Space Administration's missions. RIACS is located at the NASA Ames Research Center. It currently operates under a multiple year grant/cooperative agreement that began on October 1, 1997 and is up for renewal in the year 2002. Ames has been designated NASA's Center of Excellence in Information Technology. In this capacity, Ames is charged with the responsibility to build an Information Technology Research Program that is preeminent within NASA. RIACS serves as a bridge between NASA Ames and the academic community, and RIACS scientists and visitors work in close collaboration with NASA scientists. RIACS has the additional goal of broadening the base of researchers in these areas of importance to the nation's space and aeronautics enterprises. RIACS research focuses on the three cornerstones of information technology research necessary to meet the future challenges of NASA missions: (1) Automated Reasoning for Autonomous Systems. Techniques are being developed enabling spacecraft that will be self-guiding and self-correcting to the extent that they will require little or no human intervention. Such craft will be equipped to independently solve problems as they arise, and fulfill their missions with minimum direction from Earth; (2) Human-Centered Computing. Many NASA missions require synergy between humans and computers, with sophisticated computational aids amplifying human cognitive and perceptual abilities; (3) High Performance Computing and Networking. Advances in the performance of computing and networking continue to have major impact on a variety of NASA endeavors, ranging from modeling and simulation to data analysis of large datasets to collaborative engineering, planning and execution. In addition, RIACS collaborates with NASA scientists to apply information technology research to a

  5. NASA Center for Computational Sciences: History and Resources

    NASA Technical Reports Server (NTRS)

    2000-01-01

    The Nasa Center for Computational Sciences (NCCS) has been a leading capacity computing facility, providing a production environment and support resources to address the challenges facing the Earth and space sciences research community.

  6. Research in Applied Mathematics, Fluid Mechanics and Computer Science

    NASA Technical Reports Server (NTRS)

    1999-01-01

    This report summarizes research conducted at the Institute for Computer Applications in Science and Engineering in applied mathematics, fluid mechanics, and computer science during the period October 1, 1998 through March 31, 1999.

  7. [Research activities in applied mathematics, fluid mechanics, and computer science

    NASA Technical Reports Server (NTRS)

    1995-01-01

    This report summarizes research conducted at the Institute for Computer Applications in Science and Engineering in applied mathematics, fluid mechanics, and computer science during the period April 1, 1995 through September 30, 1995.

  8. Making Computer Science More Accessible to Educationally Disadvantaged Students.

    ERIC Educational Resources Information Center

    Sanders, Ian; Mueller, Conrad

    1994-01-01

    Addresses how the Department of Computer Science at the University of the Witwatersrand in South Africa has attempted to make computer science accessible to students who have been disadvantaged by the apartheid system. (Author/MKR)

  9. Institute for Computer Applications in Science and Engineering (ICASE)

    NASA Technical Reports Server (NTRS)

    1984-01-01

    Research conducted at the Institute for Computer Applications in Science and Engineering in applied mathematics, numerical analysis and computer science during the period April 1, 1983 through September 30, 1983 is summarized.

  10. Environmental Molecular Sciences Laboratory 2004 Annual Report

    SciTech Connect

    White, Julia C.

    2005-04-17

    This 2004 Annual Report describes the research and accomplishments of staff and users of the W.R. Wiley Environmental Molecular Sciences Laboratory (EMSL), located in Richland, Washington. EMSL is a multidisciplinary, national scientific user facility and research organization, operated by Pacific Northwest National Laboratory (PNNL) for the U.S. Department of Energy's Office of Biological and Environmental Research. The resources and opportunities within the facility are an outgrowth of the U.S. Department of Energy's (DOE) commitment to fundamental research for understanding and resolving environmental and other critical scientific issues.

  11. Computational science: Emerging opportunities and challenges

    NASA Astrophysics Data System (ADS)

    Hendrickson, Bruce

    2009-07-01

    In the past two decades, computational methods have emerged as an essential component of the scientific and engineering enterprise. A diverse assortment of scientific applications has been simulated and explored via advanced computational techniques. Computer vendors have built enormous parallel machines to support these activities, and the research community has developed new algorithms and codes, and agreed on standards to facilitate ever more ambitious computations. However, this track record of success will be increasingly hard to sustain in coming years. Power limitations constrain processor clock speeds, so further performance improvements will need to come from ever more parallelism. This higher degree of parallelism will require new thinking about algorithms, programming models, and architectural resilience. Simultaneously, cutting edge science increasingly requires more complex simulations with unstructured and adaptive grids, and multi-scale and multi-physics phenomena. These new codes will push existing parallelization strategies to their limits and beyond. Emerging data-rich scientific applications are also in need of high performance computing, but their complex spatial and temporal data access patterns do not perform well on existing machines. These interacting forces will reshape high performance computing in the coming years.

  12. Is ""predictability"" in computational sciences a myth?

    SciTech Connect

    Hemez, Francois M

    2011-01-31

    Within the last two decades, Modeling and Simulation (M&S) has become the tool of choice to investigate the behavior of complex phenomena. Successes encountered in 'hard' sciences are prompting interest to apply a similar approach to Computational Social Sciences in support, for example, of national security applications faced by the Intelligence Community (IC). This manuscript attempts to contribute to the debate on the relevance of M&S to IC problems by offering an overview of what it takes to reach 'predictability' in computational sciences. Even though models developed in 'soft' and 'hard' sciences are different, useful analogies can be drawn. The starting point is to view numerical simulations as 'filters' capable to represent information only within specific length, time or energy bandwidths. This simplified view leads to the discussion of resolving versus modeling which motivates the need for sub-scale modeling. The role that modeling assumptions play in 'hiding' our lack-of-knowledge about sub-scale phenomena is explained which leads to discussing uncertainty in simulations. It is argued that the uncertainty caused by resolution and modeling assumptions should be dealt with differently than uncertainty due to randomness or variability. The corollary is that a predictive capability cannot be defined solely as accuracy, or ability of predictions to match the available physical observations. We propose that 'predictability' is the demonstration that predictions from a class of 'equivalent' models are as consistent as possible. Equivalency stems from defining models that share a minimum requirement of accuracy, while being equally robust to the sources of lack-of-knowledge in the problem. Examples in computational physics and engineering are given to illustrate the discussion.

  13. Hispanic Women Overcoming Deterrents to Computer Science: A Phenomenological Study

    ERIC Educational Resources Information Center

    Herling, Lourdes

    2011-01-01

    The products of computer science are important to all aspects of society and are tools in the solution of the world's problems. It is, therefore, troubling that the United States faces a shortage in qualified graduates in computer science. The number of women and minorities in computer science is significantly lower than the percentage of the…

  14. Factors Influencing Exemplary Science Teachers' Levels of Computer Use

    ERIC Educational Resources Information Center

    Hakverdi, Meral; Dana, Thomas M.; Swain, Colleen

    2011-01-01

    The purpose of this study was to examine exemplary science teachers' use of technology in science instruction, factors influencing their level of computer use, their level of knowledge/skills in using specific computer applications for science instruction, their use of computer-related applications/tools during their instruction, and their…

  15. Marrying Content and Process in Computer Science Education

    ERIC Educational Resources Information Center

    Zendler, A.; Spannagel, C.; Klaudt, D.

    2011-01-01

    Constructivist approaches to computer science education emphasize that as well as knowledge, thinking skills and processes are involved in active knowledge construction. K-12 computer science curricula must not be based on fashions and trends, but on contents and processes that are observable in various domains of computer science, that can be…

  16. Empirical Determination of Competence Areas to Computer Science Education

    ERIC Educational Resources Information Center

    Zendler, Andreas; Klaudt, Dieter; Seitz, Cornelia

    2014-01-01

    The authors discuss empirically determined competence areas to K-12 computer science education, emphasizing the cognitive level of competence. The results of a questionnaire with 120 professors of computer science serve as a database. By using multi-dimensional scaling and cluster analysis, four competence areas to computer science education…

  17. 78 FR 10180 - Annual Computational Science Symposium; Conference

    Federal Register 2010, 2011, 2012, 2013, 2014

    2013-02-13

    ... HUMAN SERVICES Food and Drug Administration Annual Computational Science Symposium; Conference AGENCY... public conference entitled ``The FDA/PhUSE Annual Computational Science Symposium.'' The purpose of the conference is to help the broader community align and share experiences to advance computational science....

  18. 77 FR 4568 - Annual Computational Science Symposium; Public Conference

    Federal Register 2010, 2011, 2012, 2013, 2014

    2012-01-30

    ... HUMAN SERVICES Food and Drug Administration Annual Computational Science Symposium; Public Conference... announcing a public conference entitled ``The FDA/PhUSE Annual Computational Science Symposium.'' The purpose... computational science. At the conference, which will bring together FDA, industry, and academia, FDA will...

  19. Some Hail 'Computational Science' as Biggest Advance Since Newton, Galileo.

    ERIC Educational Resources Information Center

    Turner, Judith Axler

    1987-01-01

    Computational science is defined as science done on a computer. A computer can serve as a laboratory for researchers who cannot experiment with their subjects, and as a calculator for those who otherwise might need centuries to solve some problems mathematically. The National Science Foundation's support of supercomputers is discussed. (MLW)

  20. Molecular Similarity in Computer-Aided Molecular Design.

    NASA Astrophysics Data System (ADS)

    Hodgkin, Edward E.

    Available from UMI in association with The British Library. Requires signed TDF. The quantitative measurement of how similar one molecule is to another is investigated as a potential aid to molecular design. The work concentrates on the comparison of electronic properties of molecules, in particular electron density distribution, molecular electrostatic potential, molecular electric field and frontier orbital wavefunctions. A novel formula for molecular similarity has been devised and applied to these four properties. An approximate representation of valence electron density is used, based on the notion that charge distribution in a large molecule may be built from transferable contributions from its constituent functional groups. Each of these contributions consists of a series of first-order gaussian functions. The electrostatic potentials and electric fields used in the similarity calculations are computed from atom -centered partial charges. The frontier orbital wavefunction comparisons are performed using the extended Huckel method. The four measures of similarity are related to chemical and biological data and shown to have possible applications in the area of drug design.

  1. Research conducted at the Institute for Computer Applications in Science and Engineering in applied mathematics, numerical analysis and computer science

    NASA Technical Reports Server (NTRS)

    1987-01-01

    Research conducted at the Institute for Computer Applications in Science and Engineering in applied mathematics, numerical analysis, and computer science during the period October 1, 1986 through March 31, 1987 is summarized.

  2. Research conducted at the Institute for Computer Applications in Science and Engineering in applied mathematics, numerical analysis and computer science

    NASA Technical Reports Server (NTRS)

    1988-01-01

    This report summarizes research conducted at the Institute for Computer Applications in Science and Engineering in applied mathematics, numerical analysis, and computer science during the period April l, 1988 through September 30, 1988.

  3. Research conducted at the Institute for Computer Applications in Science and Engineering in applied mathematics, numerical analysis and computer science

    NASA Technical Reports Server (NTRS)

    1987-01-01

    Research conducted at the Institute for Computer Applications in Science and Engineering in applied mathematics, numerical analysis, and computer science during the period April, 1986 through September 30, 1986 is summarized.

  4. Factors influencing exemplary science teachers' levels of computer use

    NASA Astrophysics Data System (ADS)

    Hakverdi, Meral

    This study examines exemplary science teachers' use of technology in science instruction, factors influencing their level of computer use, their level of knowledge/skills in using specific computer applications for science instruction, their use of computer-related applications/tools during their instruction, and their students' use of computer applications/tools in or for their science class. After a relevant review of the literature certain variables were selected for analysis. These variables included personal self-efficacy in teaching with computers, outcome expectancy, pupil-control ideology, level of computer use, age, gender, teaching experience, personal computer use, professional computer use and science teachers' level of knowledge/skills in using specific computer applications for science instruction. The sample for this study includes middle and high school science teachers who received the Presidential Award for Excellence in Science Teaching Award (sponsored by the White House and the National Science Foundation) between the years 1997 and 2003 from all 50 states and U.S. territories. Award-winning science teachers were contacted about the survey via e-mail or letter with an enclosed return envelope. Of the 334 award-winning science teachers, usable responses were received from 92 science teachers, which made a response rate of 27.5%. Analysis of the survey responses indicated that exemplary science teachers have a variety of knowledge/skills in using computer related applications/tools. The most commonly used computer applications/tools are information retrieval via the Internet, presentation tools, online communication, digital cameras, and data collection probes. Results of the study revealed that students' use of technology in their science classroom is highly correlated with the frequency of their science teachers' use of computer applications/tools. The results of the multiple regression analysis revealed that personal self-efficacy related to

  5. Theory VI. Computational Materials Sciences Network (CMSN)

    SciTech Connect

    Zhang, Z Y

    2008-06-25

    The Computational Materials Sciences Network (CMSN) is a virtual center consisting of scientists interested in working together, across organizational and disciplinary boundaries, to formulate and pursue projects that reflect challenging and relevant computational research in the materials sciences. The projects appropriate for this center involve those problems best pursued through broad cooperative efforts, rather than those key problems best tackled by single investigator groups. CMSN operates similarly to the DOE Center of Excellence for the Synthesis and Processing of Advanced Materials, coordinated by George Samara at Sandia. As in the Synthesis and Processing Center, the intent of the modest funding for CMSN is to foster partnering and collective activities. All CMSN proposals undergo external peer review and are judged foremost on the quality and timeliness of the science and also on criteria relevant to the objective of the center, especially concerning a strategy for partnering. More details about CMSN can be found on the CMSN webpages at: http://cmpweb.ameslab.gov/ccms/CMSN-homepage.html.

  6. Computer science education for medical informaticians.

    PubMed

    Logan, Judith R; Price, Susan L

    2004-03-18

    The core curriculum in the education of medical informaticians remains a topic of concern and discussion. This paper reports on a survey of medical informaticians with Master's level credentials that asked about computer science (CS) topics or skills that they need in their employment. All subjects were graduates or "near-graduates" of a single medical informatics Master's program that they entered with widely varying educational backgrounds. The survey instrument was validated for face and content validity prior to use. All survey items were rated as having some degree of importance in the work of these professionals, with retrieval and analysis of data from databases, database design and web technologies deemed most important. Least important were networking skills and object-oriented design and concepts. These results are consistent with other work done in the field and suggest that strong emphasis on technical skills, particularly databases, data analysis, web technologies, computer programming and general computer science are part of the core curriculum for medical informatics.

  7. Computer-Game Construction: A Gender-Neutral Attractor to Computing Science

    ERIC Educational Resources Information Center

    Carbonaro, Mike; Szafron, Duane; Cutumisu, Maria; Schaeffer, Jonathan

    2010-01-01

    Enrollment in Computing Science university programs is at a dangerously low level. A major reason for this is the general lack of interest in Computing Science by females. In this paper, we discuss our experience with using a computer game construction environment as a vehicle to encourage female participation in Computing Science. Experiments…

  8. Computer Applications in Health Science Education.

    PubMed

    Juanes, Juan A; Ruisoto, Pablo

    2015-09-01

    In recent years, computer application development has experienced exponential growth, not only in the number of publications but also in the scope or contexts that have benefited from its use. In health science training, and medicine specifically, the gradual incorporation of technological developments has transformed the teaching and learning process, resulting in true "educational technology". The goal of this paper is to review the main features involved in these applications and highlight the main lines of research for the future. The results of peer reviewed literature published recently indicate the following features shared by the key technological developments in the field of health science education: first, development of simulation and visualization systems for a more complete and realistic representation of learning material over traditional paper format; second, portability and versatility of the applications, adapted for an increasing number of devices and operative systems; third, increasing focus on open source applications such as Massive Open Online Course (MOOC).

  9. Computer Applications in Health Science Education.

    PubMed

    Juanes, Juan A; Ruisoto, Pablo

    2015-09-01

    In recent years, computer application development has experienced exponential growth, not only in the number of publications but also in the scope or contexts that have benefited from its use. In health science training, and medicine specifically, the gradual incorporation of technological developments has transformed the teaching and learning process, resulting in true "educational technology". The goal of this paper is to review the main features involved in these applications and highlight the main lines of research for the future. The results of peer reviewed literature published recently indicate the following features shared by the key technological developments in the field of health science education: first, development of simulation and visualization systems for a more complete and realistic representation of learning material over traditional paper format; second, portability and versatility of the applications, adapted for an increasing number of devices and operative systems; third, increasing focus on open source applications such as Massive Open Online Course (MOOC). PMID:26254251

  10. Non-Determinism: An Abstract Concept in Computer Science Studies

    ERIC Educational Resources Information Center

    Armoni, Michal; Gal-Ezer, Judith

    2007-01-01

    Non-determinism is one of the most important, yet abstract, recurring concepts of Computer Science. It plays an important role in Computer Science areas such as formal language theory, computability theory, distributed computing, and operating systems. We conducted a series of studies on the perception of non-determinism. In the current research,…

  11. Computational Studies in Molecular Geochemistry and Biogeochemistry

    SciTech Connect

    Felmy, Andrew R.; Bylaska, Eric J.; Dixon, David A.; Dupuis, Michel; Halley, James W.; Kawai, R.; Rosso, Kevin M.; Rustad, James R.; Smith, Paul E.; Straatsma, TP; Voth, Gregory A.; Weare, John H.; Yuen, David A.

    2006-04-18

    The ability to predict the transport and transformations of contaminants within the subsurface is critical for decisions on virtually every waste disposal option facing the Department of Energy (DOE), from remediation technologies such as in situ bioremediation to evaluations of the safety of nuclear waste repositories. With this fact in mind, the DOE has recently sponsored a series of workshops on the development of a Strategic Simulation Plan on applications of high perform-ance computing to national problems of significance to the DOE. One of the areas selected for application was in the area of subsurface transport and environmental chemistry. Within the SSP on subsurface transport and environmental chemistry several areas were identified where applications of high performance computing could potentially significantly advance our knowledge of contaminant fate and transport. Within each of these areas molecular level simulations were specifically identified as a key capability necessary for the development of a fundamental mechanistic understanding of complex biogeochemical processes. This effort consists of a series of specific molecular level simulations and program development in four key areas of geochemistry/biogeochemistry (i.e., aqueous hydrolysis, redox chemistry, mineral surface interactions, and microbial surface properties). By addressing these four differ-ent, but computationally related, areas it becomes possible to assemble a team of investigators with the necessary expertise in high performance computing, molecular simulation, and geochemistry/biogeochemistry to make significant progress in each area. The specific targeted geochemical/biogeochemical issues include: Microbial surface mediated processes: the effects of lipopolysacchardies present on gram-negative bacteria. Environmental redox chemistry: Dechlorination pathways of carbon tetrachloride and other polychlorinated compounds in the subsurface. Mineral surface interactions: Describing

  12. Situated Learning in Computer Science Education

    NASA Astrophysics Data System (ADS)

    Ben-Ari, Mordechai

    2004-06-01

    Sociocultural theories of learning such as Wenger and Lave's situated learning have been suggested as alternatives to cognitive theories of learning like constructivism. This article examines situated learning within the context of computer science (CS) education. Situated learning accurately describes some CS communities like open-source software development, but it is not directly applicable to other CS communities, especially those that deal with non-CS application areas. Nevertheless, situated learning can inform CS education by analyzing debates on curriculum and pedagogy within this framework. CS educators should closely examine professional CS communities of practice and design educational activities to model the actual activities of those communities.

  13. Computer Instrumentation and the New Tools of Science.

    ERIC Educational Resources Information Center

    Snyder, H. David

    1990-01-01

    The impact and uses of new technologies in science teaching are discussed. Included are computers, software, sensors, integrated circuits, computer signal access, and computer interfaces. Uses and advantages of these new technologies are suggested. (CW)

  14. Effective Computer Aided Instruction in Biomedical Science

    PubMed Central

    Hause, Lawrence L.

    1985-01-01

    A menu-driven Computer Aided Instruction (CAI) package was integrated with word processing and effectively applied in five curricula at the Medical College of Wisconsin. Integration with word processing facilitates the ease of CAI development by instructors and was found to be the most important step in the development of CAI. CAI modules were developed and are currently used to reinforce lectures in medical pathology, laboratory quality control, computer programming and basic science reviews of medicine. Modules help the lecturer efficiently cover fundamentals and provide the student with a self-directed learning alternative. A structured approach to CAI has helped build a CAI program which supports other traditional modes of instruction at MCW.

  15. The University of Wisconsin Women and Science Project: Is Computer Science Different from Other Sciences?

    ERIC Educational Resources Information Center

    Bernstein, Danielle

    1997-01-01

    Discusses the University of Wisconsin's Women and Science program which is a four-year program aimed at addressing the underrepresentation of women and minorities in mathematics, science, and engineering. Discusses extra challenges in computing, encourages faculty to share concerns with students, and offers some solutions that can be applied in…

  16. The quantum computer game: citizen science

    NASA Astrophysics Data System (ADS)

    Damgaard, Sidse; Mølmer, Klaus; Sherson, Jacob

    2013-05-01

    Progress in the field of quantum computation is hampered by daunting technical challenges. Here we present an alternative approach to solving these by enlisting the aid of computer players around the world. We have previously examined a quantum computation architecture involving ultracold atoms in optical lattices and strongly focused tweezers of light. In The Quantum Computer Game (see http://www.scienceathome.org/), we have encapsulated the time-dependent Schrödinger equation for the problem in a graphical user interface allowing for easy user input. Players can then search the parameter space with real-time graphical feedback in a game context with a global high-score that rewards short gate times and robustness to experimental errors. The game which is still in a demo version has so far been tried by several hundred players. Extensions of the approach to other models such as Gross-Pitaevskii and Bose-Hubbard are currently under development. The game has also been incorporated into science education at high-school and university level as an alternative method for teaching quantum mechanics. Initial quantitative evaluation results are very positive. AU Ideas Center for Community Driven Research, CODER.

  17. Building a Collaboratory in Environmental and Molecular Science

    SciTech Connect

    Kouzes, R.T.; Myers, J.D.; Devaney, D.M.; Dunning, T.H.; Wise, J.A.

    1994-03-01

    A Collaboratory is a meta-laboratory that spans multiple geographical areas with collaborators interacting via electronic means. Collaboratories are designed to enable close ties between scientists in a given research area, promote collaborations involving scientists in diverse areas, accelerate the development and dissemination of basic knowledge, and minimize the time-lag between discovery and application. PNL is developing the concept of an Environmental and Molecular Sciences Collaboratory (EMSC) as a natural evolution of the EMSL project. The goal of the EMSC is to increase the efficiency of research and reduce the time required to implement new environmental remediation and preservation technologies. The EMSC will leverage the resources (intellectual and physical) of the EMSL by making them more accessible to remote collaborators as well as by making the resources of remote sites available to local researchers. It will provide a common set of computer hardware and software tools to support remote collaboration, a key step in establishing a collaborative culture for scientists in the theoretical, computational, and experimental molecular sciences across the nation. In short, the EMSC will establish and support an `electronic community of scientists researching and developing innovative environmental preservation and restoration technologies.

  18. Computer Science and Telecommunications Board summary of activities

    SciTech Connect

    Blumenthal, M.S.

    1992-03-27

    The Computer Science and Telecommunications Board (CSTB) considers technical and policy issues pertaining to computer science, telecommunications, and associated technologies. CSTB actively disseminates the results of its completed projects to those in a position to help implement their recommendations or otherwise use their insights. It provides a forum for the exchange of information on computer science, computing technology, and telecommunications. This report discusses the major accomplishments of CSTB.

  19. Workshop in computational molecular biology, April 15, 1991--April 14, 1994

    SciTech Connect

    Tavare, S.

    1995-04-12

    Funds from this award were used to the Workshop in Computational Molecular Biology, `91 Symposium entitled Interface: Computing Science and Statistics, Seattle, Washington, April 21, 1991; the Workshop in Statistical Issues in Molecular Biology held at Stanford, California, August 8, 1993; and the Session on Population Genetics a part of the 56th Annual Meeting, Institute of Mathematical Statistics, San Francisco, California, August 9, 1993.

  20. Physical Computing and Its Scope--Towards a Constructionist Computer Science Curriculum with Physical Computing

    ERIC Educational Resources Information Center

    Przybylla, Mareen; Romeike, Ralf

    2014-01-01

    Physical computing covers the design and realization of interactive objects and installations and allows students to develop concrete, tangible products of the real world, which arise from the learners' imagination. This can be used in computer science education to provide students with interesting and motivating access to the different topic…

  1. Democratizing Computer Science Knowledge: Transforming the Face of Computer Science through Public High School Education

    ERIC Educational Resources Information Center

    Ryoo, Jean J.; Margolis, Jane; Lee, Clifford H.; Sandoval, Cueponcaxochitl D. M.; Goode, Joanna

    2013-01-01

    Despite the fact that computer science (CS) is the driver of technological innovations across all disciplines and aspects of our lives, including participatory media, high school CS too commonly fails to incorporate the perspectives and concerns of low-income students of color. This article describes a partnership program -- Exploring Computer…

  2. A research program in empirical computer science

    NASA Technical Reports Server (NTRS)

    Knight, J. C.

    1991-01-01

    During the grant reporting period our primary activities have been to begin preparation for the establishment of a research program in experimental computer science. The focus of research in this program will be safety-critical systems. Many questions that arise in the effort to improve software dependability can only be addressed empirically. For example, there is no way to predict the performance of the various proposed approaches to building fault-tolerant software. Performance models, though valuable, are parameterized and cannot be used to make quantitative predictions without experimental determination of underlying distributions. In the past, experimentation has been able to shed some light on the practical benefits and limitations of software fault tolerance. It is common, also, for experimentation to reveal new questions or new aspects of problems that were previously unknown. A good example is the Consistent Comparison Problem that was revealed by experimentation and subsequently studied in depth. The result was a clear understanding of a previously unknown problem with software fault tolerance. The purpose of a research program in empirical computer science is to perform controlled experiments in the area of real-time, embedded control systems. The goal of the various experiments will be to determine better approaches to the construction of the software for computing systems that have to be relied upon. As such it will validate research concepts from other sources, provide new research results, and facilitate the transition of research results from concepts to practical procedures that can be applied with low risk to NASA flight projects. The target of experimentation will be the production software development activities undertaken by any organization prepared to contribute to the research program. Experimental goals, procedures, data analysis and result reporting will be performed for the most part by the University of Virginia.

  3. Molecular forensic science of nuclear materials

    SciTech Connect

    Wilkerson, Marianne Perry

    2010-01-01

    We are interested in applying our understanding of actinide chemical structure and bonding to broaden the suite of analytical tools available for nuclear forensic analyses. Uranium- and plutonium-oxide systems form under a variety of conditions, and these chemical species exhibit some of the most complex behavior of metal oxide systems known. No less intriguing is the ability of AnO{sub 2} (An: U, Pu) to form non-stoichiometric species described as AnO{sub 2+x}. Environmental studies have shown the value of utilizing the chemical signatures of these actinide oxides materials to understand transport following release into the environment. Chemical speciation of actinide-oxide samples may also provide clues as to the age, source, process history, or transport of the material. The scientific challenge is to identify, measure and understand those aspects of speciation of actinide analytes that carry information about material origin and history most relevant to forensics. Here, we will describe our efforts in material synthesis and analytical methods development that we will use to provide the fundamental science required to characterize actinide oxide molecular structures for forensics science. Structural properties and initial results to measure structural variability of uranium oxide samples using synchrotron-based X-ray Absorption Fine Structure will be discussed.

  4. Molecular forensic science analysis of nuclear materials

    NASA Astrophysics Data System (ADS)

    Reilly, Dallas David

    Concerns over the proliferation and instances of nuclear material in the environment have increased interest in the expansion of nuclear forensics analysis and attribution programs. A new related field, molecular forensic science (MFS) has helped meet this expansion by applying common scientific analyses to nuclear forensics scenarios. In this work, MFS was applied to three scenarios related to nuclear forensics analysis. In the first, uranium dioxide was synthesized and aged at four sets of static environmental conditions and studied for changes in chemical speciation. The second highlighted the importance of bulk versus particle characterizations by analyzing a heterogeneous industrially prepared sample with similar techniques. In the third, mixed uranium/plutonium hot particles were collected from the McGuire Air Force Base BOMARC Site and analyzed for chemical speciation and elemental surface composition. This work has identified new signatures and has indicated unexpected chemical behavior under various conditions. These findings have lead to an expansion of basic actinide understanding, proof of MFS as a tool for nuclear forensic science, and new areas for expansion in these fields.

  5. Laboratories for a Liberal Education Computer Science Course.

    ERIC Educational Resources Information Center

    Kiper, James D.; Bishop-Clark, Cathy

    Computer science and other computer related fields are faced with the high velocity of change in technology. Far more important than the knowledge of a particular software package is the liberal education skills that are learned in the process. This paper reviews the laboratory component of a new computer science course offered at Miami University…

  6. A Cognitive Model for Problem Solving in Computer Science

    ERIC Educational Resources Information Center

    Parham, Jennifer R.

    2009-01-01

    According to industry representatives, computer science education needs to emphasize the processes involved in solving computing problems rather than their solutions. Most of the current assessment tools used by universities and computer science departments analyze student answers to problems rather than investigating the processes involved in…

  7. Computer Simulations in Science Education: Implications for Distance Education

    ERIC Educational Resources Information Center

    Sahin, Sami

    2006-01-01

    This paper is a review of literature about the use of computer simulations in science education. This review examines types and examples of computer simulations. The literature review indicated that although computer simulations cannot replace science classroom and laboratory activities completely, they offer various advantages both for classroom…

  8. Validating DOE's Office of Science "capability" computing needs.

    SciTech Connect

    Mattern, Peter L.; Camp, William J.; Leland, Robert W.; Barsis, Edwin Howard

    2004-07-01

    A study was undertaken to validate the 'capability' computing needs of DOE's Office of Science. More than seventy members of the community provided information about algorithmic scaling laws, so that the impact of having access to Petascale capability computers could be assessed. We have concluded that the Office of Science community has described credible needs for Petascale capability computing.

  9. Opening Doors: The Summer Institute in Computer Science.

    ERIC Educational Resources Information Center

    Sorensen, Barbara

    1999-01-01

    The Summer Institute in Computer Science (SICS) at the University of California in Irvine invites Native American community college students to spend 6 weeks studying computer science. The students live on campus and intern with a large corporation, sharpening computer skills and establishing mentoring relationships with business professionals.…

  10. Defining Computational Thinking for Mathematics and Science Classrooms

    ERIC Educational Resources Information Center

    Weintrop, David; Beheshti, Elham; Horn, Michael; Orton, Kai; Jona, Kemi; Trouille, Laura; Wilensky, Uri

    2016-01-01

    Science and mathematics are becoming computational endeavors. This fact is reflected in the recently released Next Generation Science Standards and the decision to include "computational thinking" as a core scientific practice. With this addition, and the increased presence of computation in mathematics and scientific contexts, a new…

  11. Making Advanced Computer Science Topics More Accessible through Interactive Technologies

    ERIC Educational Resources Information Center

    Shao, Kun; Maher, Peter

    2012-01-01

    Purpose: Teaching advanced technical concepts in a computer science program to students of different technical backgrounds presents many challenges. The purpose of this paper is to present a detailed experimental pedagogy in teaching advanced computer science topics, such as computer networking, telecommunications and data structures using…

  12. Brains--Computers--Machines: Neural Engineering in Science Classrooms

    ERIC Educational Resources Information Center

    Chudler, Eric H.; Bergsman, Kristen Clapper

    2016-01-01

    Neural engineering is an emerging field of high relevance to students, teachers, and the general public. This feature presents online resources that educators and scientists can use to introduce students to neural engineering and to integrate core ideas from the life sciences, physical sciences, social sciences, computer science, and engineering…

  13. Learning computer science concepts with Scratch

    NASA Astrophysics Data System (ADS)

    Meerbaum-Salant, Orni; Armoni, Michal; (Moti) Ben-Ari, Mordechai

    2013-09-01

    Scratch is a visual programming environment that is widely used by young people. We investigated if Scratch can be used to teach concepts of computer science (CS). We developed learning materials for middle-school students that were designed according to the constructionist philosophy of Scratch and evaluated them in a few schools during two years. Tests were constructed based upon a novel combination of the revised Bloom taxonomy and the Structure of the Observed Learning Outcome taxonomy. These instruments were augmented with qualitative tools, such as observations and interviews. The results showed that students could successfully learn important concepts of CS, although there were problems with some concepts such as repeated execution, variables, and concurrency. We believe that these problems can be overcome by modifications to the teaching process that we suggest.

  14. Supporting large-scale computational science

    SciTech Connect

    Musick, R

    1998-10-01

    A study has been carried out to determine the feasibility of using commercial database management systems (DBMSs) to support large-scale computational science. Conventional wisdom in the past has been that DBMSs are too slow for such data. Several events over the past few years have muddied the clarity of this mindset: 1. 2. 3. 4. Several commercial DBMS systems have demonstrated storage and ad-hoc quer access to Terabyte data sets. Several large-scale science teams, such as EOSDIS [NAS91], high energy physics [MM97] and human genome [Kin93] have adopted (or make frequent use of) commercial DBMS systems as the central part of their data management scheme. Several major DBMS vendors have introduced their first object-relational products (ORDBMSs), which have the potential to support large, array-oriented data. In some cases, performance is a moot issue. This is true in particular if the performance of legacy applications is not reduced while new, albeit slow, capabilities are added to the system. The basic assessment is still that DBMSs do not scale to large computational data. However, many of the reasons have changed, and there is an expiration date attached to that prognosis. This document expands on this conclusion, identifies the advantages and disadvantages of various commercial approaches, and describes the studies carried out in exploring this area. The document is meant to be brief, technical and informative, rather than a motivational pitch. The conclusions within are very likely to become outdated within the next 5-7 years, as market forces will have a significant impact on the state of the art in scientific data management over the next decade.

  15. Computational Science Guides and Accelerates Hydrogen Research (Fact Sheet)

    SciTech Connect

    Not Available

    2010-12-01

    This fact sheet describes NREL's accomplishments in using computational science to enhance hydrogen-related research and development in areas such as storage and photobiology. Work was performed by NREL's Chemical and Materials Science Center and Biosciences Center.

  16. Increasing Diversity in Computer Science: Acknowledging, yet Moving Beyond, Gender

    NASA Astrophysics Data System (ADS)

    Larsen, Elizabeth A.; Stubbs, Margaret L.

    Lack of diversity within the computer science field has, thus far, been examined most fully through the lens of gender. This article is based on a follow-on to Margolis and Fisher's (2002) study and includes interviews with 33 Carnegie Mellon University students from the undergraduate senior class of 2002 in the School of Computer Science. We found evidence of similarities among the perceptions of these women and men on definitions of computer science, explanations for the notoriously low proportion of women in the field, characterizations of a typical computer science student, impressions of recent curricular changes, a sense of the atmosphere/culture in the program, views of the Women@SCS campus organization, and suggestions for attracting and retaining well-rounded students in computer science. We conclude that efforts to increase diversity in the computer science field will benefit from a more broad-based approach that considers, but is not limited to, notions of gender difference.

  17. Computer Related Mathematics and Science Curriculum Materials - A National Science Foundation Cooperative College-School Science Program in Computing Science Education.

    ERIC Educational Resources Information Center

    Feng, Chuan C.

    Reported is the Cooperative College-School Science Program in Computing Science Education which was conducted by the University of Colorado Department of Civil Engineering in the summer of 1967. The program consisted of two five-week terms. The course work was composed of two formal lecture courses in Computer Related Mathematics and Computer…

  18. Gender Differences in the Use of Computers, Programming, and Peer Interactions in Computer Science Classrooms

    ERIC Educational Resources Information Center

    Stoilescu, Dorian; Egodawatte, Gunawardena

    2010-01-01

    Research shows that female and male students in undergraduate computer science programs view computer culture differently. Female students are interested more in the use of computers than in doing programming, whereas male students see computer science mainly as a programming activity. The overall purpose of our research was not to find new…

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

    ERIC Educational Resources Information Center

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

    2013-01-01

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

  20. Computational Materials Science and Chemistry: Accelerating Discovery and Innovation through Simulation-Based Engineering and Science

    SciTech Connect

    Crabtree, George; Glotzer, Sharon; McCurdy, Bill; Roberto, Jim

    2010-07-26

    This report is based on a SC Workshop on Computational Materials Science and Chemistry for Innovation on July 26-27, 2010, to assess the potential of state-of-the-art computer simulations to accelerate understanding and discovery in materials science and chemistry, with a focus on potential impacts in energy technologies and innovation. The urgent demand for new energy technologies has greatly exceeded the capabilities of today's materials and chemical processes. To convert sunlight to fuel, efficiently store energy, or enable a new generation of energy production and utilization technologies requires the development of new materials and processes of unprecedented functionality and performance. New materials and processes are critical pacing elements for progress in advanced energy systems and virtually all industrial technologies. Over the past two decades, the United States has developed and deployed the world's most powerful collection of tools for the synthesis, processing, characterization, and simulation and modeling of materials and chemical systems at the nanoscale, dimensions of a few atoms to a few hundred atoms across. These tools, which include world-leading x-ray and neutron sources, nanoscale science facilities, and high-performance computers, provide an unprecedented view of the atomic-scale structure and dynamics of materials and the molecular-scale basis of chemical processes. For the first time in history, we are able to synthesize, characterize, and model materials and chemical behavior at the length scale where this behavior is controlled. This ability is transformational for the discovery process and, as a result, confers a significant competitive advantage. Perhaps the most spectacular increase in capability has been demonstrated in high performance computing. Over the past decade, computational power has increased by a factor of a million due to advances in hardware and software. This rate of improvement, which shows no sign of abating, has

  1. Gender differences in the use of computers, programming, and peer interactions in computer science classrooms

    NASA Astrophysics Data System (ADS)

    Stoilescu, Dorian; Egodawatte, Gunawardena

    2010-12-01

    Research shows that female and male students in undergraduate computer science programs view computer culture differently. Female students are interested more in the use of computers than in doing programming, whereas male students see computer science mainly as a programming activity. The overall purpose of our research was not to find new definitions for computer science culture but to see how male and female students see themselves involved in computer science practices, how they see computer science as a successful career, and what they like and dislike about current computer science practices. The study took place in a mid-sized university in Ontario. Sixteen students and two instructors were interviewed to get their views. We found that male and female views are different on computer use, programming, and the pattern of student interactions. Female and male students did not have any major issues in using computers. In computing programming, female students were not so involved in computing activities whereas male students were heavily involved. As for the opinions about successful computer science professionals, both female and male students emphasized hard working, detailed oriented approaches, and enjoying playing with computers. The myth of the geek as a typical profile of successful computer science students was not found to be true.

  2. Defining Computational Thinking for Mathematics and Science Classrooms

    NASA Astrophysics Data System (ADS)

    Weintrop, David; Beheshti, Elham; Horn, Michael; Orton, Kai; Jona, Kemi; Trouille, Laura; Wilensky, Uri

    2016-02-01

    Science and mathematics are becoming computational endeavors. This fact is reflected in the recently released Next Generation Science Standards and the decision to include "computational thinking" as a core scientific practice. With this addition, and the increased presence of computation in mathematics and scientific contexts, a new urgency has come to the challenge of defining computational thinking and providing a theoretical grounding for what form it should take in school science and mathematics classrooms. This paper presents a response to this challenge by proposing a definition of computational thinking for mathematics and science in the form of a taxonomy consisting of four main categories: data practices, modeling and simulation practices, computational problem solving practices, and systems thinking practices. In formulating this taxonomy, we draw on the existing computational thinking literature, interviews with mathematicians and scientists, and exemplary computational thinking instructional materials. This work was undertaken as part of a larger effort to infuse computational thinking into high school science and mathematics curricular materials. In this paper, we argue for the approach of embedding computational thinking in mathematics and science contexts, present the taxonomy, and discuss how we envision the taxonomy being used to bring current educational efforts in line with the increasingly computational nature of modern science and mathematics.

  3. Research in applied mathematics, numerical analysis, and computer science

    NASA Technical Reports Server (NTRS)

    1984-01-01

    Research conducted at the Institute for Computer Applications in Science and Engineering (ICASE) in applied mathematics, numerical analysis, and computer science is summarized and abstracts of published reports are presented. The major categories of the ICASE research program are: (1) numerical methods, with particular emphasis on the development and analysis of basic numerical algorithms; (2) control and parameter identification; (3) computational problems in engineering and the physical sciences, particularly fluid dynamics, acoustics, and structural analysis; and (4) computer systems and software, especially vector and parallel computers.

  4. Computational methods for optical molecular imaging

    PubMed Central

    Chen, Duan; Wei, Guo-Wei; Cong, Wen-Xiang; Wang, Ge

    2010-01-01

    Summary A new computational technique, the matched interface and boundary (MIB) method, is presented to model the photon propagation in biological tissue for the optical molecular imaging. Optical properties have significant differences in different organs of small animals, resulting in discontinuous coefficients in the diffusion equation model. Complex organ shape of small animal induces singularities of the geometric model as well. The MIB method is designed as a dimension splitting approach to decompose a multidimensional interface problem into one-dimensional ones. The methodology simplifies the topological relation near an interface and is able to handle discontinuous coefficients and complex interfaces with geometric singularities. In the present MIB method, both the interface jump condition and the photon flux jump conditions are rigorously enforced at the interface location by using only the lowest-order jump conditions. This solution near the interface is smoothly extended across the interface so that central finite difference schemes can be employed without the loss of accuracy. A wide range of numerical experiments are carried out to validate the proposed MIB method. The second-order convergence is maintained in all benchmark problems. The fourth-order convergence is also demonstrated for some three-dimensional problems. The robustness of the proposed method over the variable strength of the linear term of the diffusion equation is also examined. The performance of the present approach is compared with that of the standard finite element method. The numerical study indicates that the proposed method is a potentially efficient and robust approach for the optical molecular imaging. PMID:20485461

  5. Molecular Sieve Bench Testing and Computer Modeling

    NASA Technical Reports Server (NTRS)

    Mohamadinejad, Habib; DaLee, Robert C.; Blackmon, James B.

    1995-01-01

    The design of an efficient four-bed molecular sieve (4BMS) CO2 removal system for the International Space Station depends on many mission parameters, such as duration, crew size, cost of power, volume, fluid interface properties, etc. A need for space vehicle CO2 removal system models capable of accurately performing extrapolated hardware predictions is inevitable due to the change of the parameters which influences the CO2 removal system capacity. The purpose is to investigate the mathematical techniques required for a model capable of accurate extrapolated performance predictions and to obtain test data required to estimate mass transfer coefficients and verify the computer model. Models have been developed to demonstrate that the finite difference technique can be successfully applied to sorbents and conditions used in spacecraft CO2 removal systems. The nonisothermal, axially dispersed, plug flow model with linear driving force for 5X sorbent and pore diffusion for silica gel are then applied to test data. A more complex model, a non-darcian model (two dimensional), has also been developed for simulation of the test data. This model takes into account the channeling effect on column breakthrough. Four FORTRAN computer programs are presented: a two-dimensional model of flow adsorption/desorption in a packed bed; a one-dimensional model of flow adsorption/desorption in a packed bed; a model of thermal vacuum desorption; and a model of a tri-sectional packed bed with two different sorbent materials. The programs are capable of simulating up to four gas constituents for each process, which can be increased with a few minor changes.

  6. Computer Networks for Science Teachers. ERIC CSMEE Digest.

    ERIC Educational Resources Information Center

    Roempler, Kimberly S.; Warren, Charles R.

    Formerly reserved for use by scientists, researchers, and computer buffs, computer networks now have capabilities that make them extremely useful to science teachers and their classes. This digest is designed to provide educators with some basic background on computer communications and to provide a few examples of computer networks that are…

  7. Computing Whether She Belongs: Stereotypes Undermine Girls' Interest and Sense of Belonging in Computer Science

    ERIC Educational Resources Information Center

    Master, Allison; Cheryan, Sapna; Meltzoff, Andrew N.

    2016-01-01

    Computer science has one of the largest gender disparities in science, technology, engineering, and mathematics. An important reason for this disparity is that girls are less likely than boys to enroll in necessary "pipeline courses," such as introductory computer science. Two experiments investigated whether high-school girls' lower…

  8. Computing molecular correlation energies with guaranteed precision

    NASA Astrophysics Data System (ADS)

    Bischoff, Florian A.; Valeev, Edward F.

    2013-09-01

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

  9. 76 FR 20051 - Advisory Committee for Computer and Information; Science and Engineering; Notice of Meeting

    Federal Register 2010, 2011, 2012, 2013, 2014

    2011-04-11

    ... Advisory Committee for Computer and Information; Science and Engineering; Notice of Meeting In accordance... announces the following meeting: ] Name: Advisory Committee for Computer and Information Science and..., Directorate for Computer and Information, Science and Engineering, National Science Foundation, 4201...

  10. Pedagogy for the Connected Science Classroom: Computer Supported Collaborative Science and the Next Generation Science Standards

    ERIC Educational Resources Information Center

    Foley, Brian J.; Reveles, John M.

    2014-01-01

    The prevalence of computers in the classroom is compelling teachers to develop new instructional skills. This paper provides a theoretical perspective on an innovative pedagogical approach to science teaching that takes advantage of technology to create a connected classroom. In the connected classroom, students collaborate and share ideas in…

  11. Toward Psychoinformatics: Computer Science Meets Psychology.

    PubMed

    Montag, Christian; Duke, Éilish; Markowetz, Alexander

    2016-01-01

    The present paper provides insight into an emerging research discipline called Psychoinformatics. In the context of Psychoinformatics, we emphasize the cooperation between the disciplines of psychology and computer science in handling large data sets derived from heavily used devices, such as smartphones or online social network sites, in order to shed light on a large number of psychological traits, including personality and mood. New challenges await psychologists in light of the resulting "Big Data" sets, because classic psychological methods will only in part be able to analyze this data derived from ubiquitous mobile devices, as well as other everyday technologies. As a consequence, psychologists must enrich their scientific methods through the inclusion of methods from informatics. The paper provides a brief review of one area of this research field, dealing mainly with social networks and smartphones. Moreover, we highlight how data derived from Psychoinformatics can be combined in a meaningful way with data from human neuroscience. We close the paper with some observations of areas for future research and problems that require consideration within this new discipline. PMID:27403204

  12. Toward Psychoinformatics: Computer Science Meets Psychology.

    PubMed

    Montag, Christian; Duke, Éilish; Markowetz, Alexander

    2016-01-01

    The present paper provides insight into an emerging research discipline called Psychoinformatics. In the context of Psychoinformatics, we emphasize the cooperation between the disciplines of psychology and computer science in handling large data sets derived from heavily used devices, such as smartphones or online social network sites, in order to shed light on a large number of psychological traits, including personality and mood. New challenges await psychologists in light of the resulting "Big Data" sets, because classic psychological methods will only in part be able to analyze this data derived from ubiquitous mobile devices, as well as other everyday technologies. As a consequence, psychologists must enrich their scientific methods through the inclusion of methods from informatics. The paper provides a brief review of one area of this research field, dealing mainly with social networks and smartphones. Moreover, we highlight how data derived from Psychoinformatics can be combined in a meaningful way with data from human neuroscience. We close the paper with some observations of areas for future research and problems that require consideration within this new discipline.

  13. Summer 1994 Computational Science Workshop. Final report

    SciTech Connect

    1994-12-31

    This report documents the work performed by the University of New Mexico Principal Investigators and Research Assistants while hosting the highly successful Summer 1994 Computational Sciences Workshop in Albuquerque on August 6--11, 1994. Included in this report is a final budget for the workshop, along with a summary of the participants` evaluation of the workshop. The workshop proceeding have been delivered under separate cover. In order to assist in the organization of future workshops, we have also included in this report detailed documentation of the pre- and post-workshop activities associated with this contract. Specifically, we have included a section that documents the advertising performed, along with the manner in which applications were handled. A complete list of the workshop participants in this section. Sample letters that were generated while dealing with various commercial entities and departments at the University are also included in a section dealing with workshop logistics. Finally, we have included a section in this report that deals with suggestions for future workshops.

  14. Toward Psychoinformatics: Computer Science Meets Psychology

    PubMed Central

    Duke, Éilish; Markowetz, Alexander

    2016-01-01

    The present paper provides insight into an emerging research discipline called Psychoinformatics. In the context of Psychoinformatics, we emphasize the cooperation between the disciplines of psychology and computer science in handling large data sets derived from heavily used devices, such as smartphones or online social network sites, in order to shed light on a large number of psychological traits, including personality and mood. New challenges await psychologists in light of the resulting “Big Data” sets, because classic psychological methods will only in part be able to analyze this data derived from ubiquitous mobile devices, as well as other everyday technologies. As a consequence, psychologists must enrich their scientific methods through the inclusion of methods from informatics. The paper provides a brief review of one area of this research field, dealing mainly with social networks and smartphones. Moreover, we highlight how data derived from Psychoinformatics can be combined in a meaningful way with data from human neuroscience. We close the paper with some observations of areas for future research and problems that require consideration within this new discipline. PMID:27403204

  15. What Do Computer Science Students Think about Software Piracy?

    ERIC Educational Resources Information Center

    Konstantakis, Nikos I.; Palaigeorgiou, George E.; Siozos, Panos D.; Tsoukalas, Ioannis A.

    2010-01-01

    Today, software piracy is an issue of global importance. Computer science students are the future information and communication technologies professionals and it is important to study the way they approach this issue. In this article, we attempt to study attitudes, behaviours and the corresponding reasoning of computer science students in Greece…

  16. High School Computer Science Education: A Five-State Study.

    ERIC Educational Resources Information Center

    Stephenson, Chris

    2002-01-01

    Discusses the place of computer science education in the high school curriculum and reports on a survey of schools in five states that investigated computer science teaching responsibilities, hardware and software use, programming languages, how teachers rank instructional resources, and how teachers rank opportunities for their own skill…

  17. New Pedagogies on Teaching Science with Computer Simulations

    ERIC Educational Resources Information Center

    Khan, Samia

    2011-01-01

    Teaching science with computer simulations is a complex undertaking. This case study examines how an experienced science teacher taught chemistry using computer simulations and the impact of his teaching on his students. Classroom observations over 3 semesters, teacher interviews, and student surveys were collected. The data was analyzed for (1)…

  18. Encouraging Enrollment and Retention of Women in Computer Science Classes.

    ERIC Educational Resources Information Center

    Sturm, Deborah; Moroh, Marsha

    Women computer science students at the College of Staten Island (CSI) in New York have a substantially higher pass rate than their male classmates; however, their enrollment and retention rates are low. During the last year and a half women on the computer science faculty at CSI developed two projects designed to increase the enrollment and…

  19. A Model for Guiding Undergraduates to Success in Computational Science

    ERIC Educational Resources Information Center

    Olagunju, Amos O.; Fisher, Paul; Adeyeye, John

    2007-01-01

    This paper presents a model for guiding undergraduates to success in computational science. A set of integrated, interdisciplinary training and research activities is outlined for use as a vehicle to increase and produce graduates with research experiences in computational and mathematical sciences. The model is responsive to the development of…

  20. "Computer Science Can Feed a Lot of Dreams"

    ERIC Educational Resources Information Center

    Educational Horizons, 2014

    2014-01-01

    Pat Yongpradit is the director of education at Code.org. He leads all education efforts, including professional development and curriculum creation, and he builds relationships with school districts. Pat joined "Educational Horizons" to talk about why it is important to teach computer science--even for non-computer science teachers. This…

  1. Arguing for Computer Science in the School Curriculum

    ERIC Educational Resources Information Center

    Fluck, Andrew; Webb, Mary; Cox, Margaret; Angeli, Charoula; Malyn-Smith, Joyce; Voogt, Joke; Zagami, Jason

    2016-01-01

    Computer science has been a discipline for some years, and its position in the school curriculum has been contested differently in several countries. This paper looks at its role in three countries to illustrate these differences. A reconsideration of computer science as a separate subject both in primary and secondary education is suggested. At…

  2. Predicting Computer Science Ph.D. Completion: A Case Study

    ERIC Educational Resources Information Center

    Cox, G. W.; Hughes, W. E., Jr.; Etzkorn, L. H.; Weisskopf, M. E.

    2009-01-01

    This paper presents the results of an analysis of indicators that can be used to predict whether a student will succeed in a Computer Science Ph.D. program. The analysis was conducted by studying the records of 75 students who have been in the Computer Science Ph.D. program of the University of Alabama in Huntsville. Seventy-seven variables were…

  3. Teaching Computer Science: A Problem Solving Approach that Works.

    ERIC Educational Resources Information Center

    Allan, V. H.; Kolesar, M. V.

    The typical introductory programming course is not an appropriate first computer science course for many students. Initial experiences with programming are often frustrating, resulting in a low rate of successful completion, and focus on syntax rather than providing a representative picture of computer science as a discipline. The paper discusses…

  4. Stateless Programming as a Motif for Teaching Computer Science

    ERIC Educational Resources Information Center

    Cohen, Avi

    2004-01-01

    With the development of XML Web Services, the Internet could become an integral part of and the basis for teaching computer science and software engineering. The approach has been applied to a university course for students studying introduction to computer science from the point of view of software development in a stateless, Internet…

  5. The Metamorphosis of an Introduction to Computer Science.

    ERIC Educational Resources Information Center

    Ben-Jacob, Marion G.

    1997-01-01

    Introductory courses in computer science at colleges and universities have undergone significant changes in 20 years. This article provides an overview of the history of introductory computer science (FORTRAN, ANSI flowchart symbols, BASIC, data processing concepts, and PASCAL) and its future (robotics and C++). (PEN)

  6. Assessment of Examinations in Computer Science Doctoral Education

    ERIC Educational Resources Information Center

    Straub, Jeremy

    2014-01-01

    This article surveys the examination requirements for attaining degree candidate (candidacy) status in computer science doctoral programs at all of the computer science doctoral granting institutions in the United States. It presents a framework for program examination requirement categorization, and categorizes these programs by the type or types…

  7. Faculty Perceptions of Teaching in Undergraduate Computer Science Education

    ERIC Educational Resources Information Center

    Abdelzaher, Ann M.

    2009-01-01

    The purpose of this dissertation is to examine the attitudes of computer science faculty members towards undergraduate teaching. The questions addressed in this study are: (1) How important is effective teaching to computer science faculty members at the undergraduate level and how important do they perceive effective teaching to be to their…

  8. Computer Science and the Liberal Arts: A Philosophical Examination

    ERIC Educational Resources Information Center

    Walker, Henry M.; Kelemen, Charles

    2010-01-01

    This article explores the philosophy and position of the discipline of computer science within the liberal arts, based upon a discussion of the nature of computer science and a review of the characteristics of the liberal arts. A liberal arts environment provides important opportunities for undergraduate programs, but also presents important…

  9. Gender Digital Divide and Challenges in Undergraduate Computer Science Programs

    ERIC Educational Resources Information Center

    Stoilescu, Dorian; McDougall, Douglas

    2011-01-01

    Previous research revealed a reduced number of female students registered in computer science studies. In addition, the female students feel isolated, have reduced confidence, and underperform. This article explores differences between female and male students in undergraduate computer science programs in a mid-size university in Ontario. Based on…

  10. Collaboration, Collusion and Plagiarism in Computer Science Coursework

    ERIC Educational Resources Information Center

    Fraser, Robert

    2014-01-01

    We present an overview of the nature of academic dishonesty with respect to computer science coursework. We discuss the efficacy of various policies for collaboration with regard to student education, and we consider a number of strategies for mitigating dishonest behaviour on computer science coursework by addressing some common causes. Computer…

  11. Case Studies of Liberal Arts Computer Science Programs

    ERIC Educational Resources Information Center

    Baldwin, D.; Brady, A.; Danyluk, A.; Adams, J.; Lawrence, A.

    2010-01-01

    Many undergraduate liberal arts institutions offer computer science majors. This article illustrates how quality computer science programs can be realized in a wide variety of liberal arts settings by describing and contrasting the actual programs at five liberal arts colleges: Williams College, Kalamazoo College, the State University of New York…

  12. A survey of computer science capstone course literature

    NASA Astrophysics Data System (ADS)

    Dugan, Robert F., Jr.

    2011-09-01

    In this article, we surveyed literature related to undergraduate computer science capstone courses. The survey was organized around course and project issues. Course issues included: course models, learning theories, course goals, course topics, student evaluation, and course evaluation. Project issues included: software process models, software process phases, project type, documentation, tools, groups, and instructor administration. We reflected on these issues and thecomputer science capstone course we have taught for seven years. The survey summarized, organized, and synthesized the literature to provide a referenced resource for computer science instructors and researchers interested in computer science capstone courses.

  13. Seeking Solution: High-Performance Computing for Science. Background Paper.

    ERIC Educational Resources Information Center

    Congress of the U.S., Washington, DC. Office of Technology Assessment.

    This is the second publication from the Office of Technology Assessment's assessment on information technology and research, which was requested by the House Committee on Science and Technology and the Senate Committee on Commerce, Science, and Transportation. The first background paper, "High Performance Computing & Networking for Science,"…

  14. A Computer-Based Instrument That Identifies Common Science Misconceptions

    ERIC Educational Resources Information Center

    Larrabee, Timothy G.; Stein, Mary; Barman, Charles

    2006-01-01

    This article describes the rationale for and development of a computer-based instrument that helps identify commonly held science misconceptions. The instrument, known as the Science Beliefs Test, is a 47-item instrument that targets topics in chemistry, physics, biology, earth science, and astronomy. The use of an online data collection system…

  15. Methodical Approaches to Teaching of Computer Modeling in Computer Science Course

    ERIC Educational Resources Information Center

    Rakhimzhanova, B. Lyazzat; Issabayeva, N. Darazha; Khakimova, Tiyshtik; Bolyskhanova, J. Madina

    2015-01-01

    The purpose of this study was to justify of the formation technique of representation of modeling methodology at computer science lessons. The necessity of studying computer modeling is that the current trends of strengthening of general education and worldview functions of computer science define the necessity of additional research of the…

  16. Learning Science through Computer Games and Simulations

    ERIC Educational Resources Information Center

    Honey, Margaret A., Ed.; Hilton, Margaret, Ed.

    2011-01-01

    At a time when scientific and technological competence is vital to the nation's future, the weak performance of U.S. students in science reflects the uneven quality of current science education. Although young children come to school with innate curiosity and intuitive ideas about the world around them, science classes rarely tap this potential.…

  17. Using a Computer Animation to Teach High School Molecular Biology

    ERIC Educational Resources Information Center

    Rotbain, Yosi; Marbach-Ad, Gili; Stavy, Ruth

    2008-01-01

    We present an active way to use a computer animation in secondary molecular genetics class. For this purpose we developed an activity booklet that helps students to work interactively with a computer animation which deals with abstract concepts and processes in molecular biology. The achievements of the experimental group were compared with those…

  18. The cell as the smallest DNA-based molecular computer.

    PubMed

    Ji, S

    1999-10-01

    The pioneering work of Adleman (1994) demonstrated that DNA molecules in test tubes can be manipulated to perform a certain type of mathematical computation. This has stimulated a theoretical interest in the possibility of constructing DNA-based molecular computers. To gauge the practicality of realizing such microscopic computers, it was thought necessary to learn as much as possible from the biology of the living cell--presently the only known DNA-based molecular computer in existence. Here the recently developed theoretical model of the living cell (the Bhopalator) and its associated theories (e.g. cell language), principles, laws and concepts (e.g. conformons, IDS's) are briefly reviewed and summarized in the form of a set of five laws of 'molecular semiotics' (synonyms include 'microsemiotics', 'cellular semiotics', or 'cytosemiotics') the study of signs mediating measurement, computation, and communication on the cellular and molecular levels. Hopefully, these laws will find practical applications in designing DNA-based computing systems.

  19. Environmental Molecular Sciences Laboratory Annual Report: Fiscal Year 2006

    SciTech Connect

    Foster, Nancy S.; Showalter, Mary Ann

    2007-03-23

    This report describes the activities and research performed at the Environmental Molecular Sciences Laboratory, a Department of Energy national scientific user facility at Pacific Northwest National Laboratory, during Fiscal Year 2006.

  20. A Computer Learning Center for Environmental Sciences

    NASA Technical Reports Server (NTRS)

    Mustard, John F.

    2000-01-01

    In the fall of 1998, MacMillan Hall opened at Brown University to students. In MacMillan Hall was the new Computer Learning Center, since named the EarthLab which was outfitted with high-end workstations and peripherals primarily focused on the use of remotely sensed and other spatial data in the environmental sciences. The NASA grant we received as part of the "Centers of Excellence in Applications of Remote Sensing to Regional and Global Integrated Environmental Assessments" was the primary source of funds to outfit this learning and research center. Since opening, we have expanded the range of learning and research opportunities and integrated a cross-campus network of disciplines who have come together to learn and use spatial data of all kinds. The EarthLab also forms a core of undergraduate, graduate, and faculty research on environmental problems that draw upon the unique perspective of remotely sensed data. Over the last two years, the Earthlab has been a center for research on the environmental impact of water resource use in and regions, impact of the green revolution on forest cover in India, the design of forest preserves in Vietnam, and detailed assessments of the utility of thermal and hyperspectral data for water quality analysis. It has also been used extensively for local environmental activities, in particular studies on the impact of lead on the health of urban children in Rhode Island. Finally, the EarthLab has also served as a key educational and analysis center for activities related to the Brown University Affiliated Research Center that is devoted to transferring university research to the private sector.

  1. Opportunities for Computational Discovery in Basic Energy Sciences

    NASA Astrophysics Data System (ADS)

    Pederson, Mark

    2011-03-01

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

  2. Magnetic polyoxometalates: from molecular magnetism to molecular spintronics and quantum computing.

    PubMed

    Clemente-Juan, Juan M; Coronado, Eugenio; Gaita-Ariño, Alejandro

    2012-11-21

    In this review we discuss the relevance of polyoxometalate (POM) chemistry to provide model objects in molecular magnetism. We present several potential applications in nanomagnetism, in particular, in molecular spintronics and quantum computing.

  3. Molecular biology for the computer scientist

    SciTech Connect

    Subramaniam, S.

    1995-12-31

    This tutorial was one of eight tutorials selected to be presented at the Third International Conference on Intelligent Systems for Molecular Biology which was held in the United Kingdom from July 16 to 19, 1995. This tutorial focuses on the following: the cell and the structural and energetic basis of life molecules; membrane structure; bioenergetics; eukaryotes and functional specialization; examples of molecular systems; evolution and diversity; and modern techniques in molecular biology.

  4. Graduate Enrollment Increases in Science and Engineering Fields, Especially in Engineering and Computer Sciences. InfoBrief: Science Resources Statistics.

    ERIC Educational Resources Information Center

    Burrelli, Joan S.

    This brief describes graduate enrollment increases in the science and engineering fields, especially in engineering and computer sciences. Graduate student enrollment is summarized by enrollment status, citizenship, race/ethnicity, and fields. (KHR)

  5. Fertile Zones of Cultural Encounter in Computer Science Education

    ERIC Educational Resources Information Center

    Kolikant, Yifat Ben-David; Ben-Ari, Mordechai

    2008-01-01

    We explain certain learning difficulties in computer science education as resulting from a clash between the students' culture as computer users and the professional computing culture. We propose the concept of fertile zones of cultural encounter as a way of overcoming these learning difficulties. This pedagogical approach aims to bridge the gap…

  6. Computer Science and Technology Publications. NBS Publications List 84.

    ERIC Educational Resources Information Center

    National Bureau of Standards (DOC), Washington, DC. Inst. for Computer Sciences and Technology.

    This bibliography lists publications of the Institute for Computer Sciences and Technology of the National Bureau of Standards. Publications are listed by subject in the areas of computer security, computer networking, and automation technology. Sections list publications of: (1) current Federal Information Processing Standards; (2) computer…

  7. The Learning Effects of Computer Simulations in Science Education

    ERIC Educational Resources Information Center

    Rutten, Nico; van Joolingen, Wouter R.; van der Veen, Jan T.

    2012-01-01

    This article reviews the (quasi)experimental research of the past decade on the learning effects of computer simulations in science education. The focus is on two questions: how use of computer simulations can enhance traditional education, and how computer simulations are best used in order to improve learning processes and outcomes. We report on…

  8. An Introduction to Computer Science (Secondary Grades). Volume 2.

    ERIC Educational Resources Information Center

    New York City Board of Education, Brooklyn, NY.

    The second volume of a two-volume computer science curriculum guide, reflecting the technology of the 1980s, presents 66 lessons on advanced computer literacy topics for high school students. Topics include advanced programing concepts in BASIC, spreadsheet management, telecommunications, writing a computer-assisted-instruction program, computers…

  9. CDM: Teaching Discrete Mathematics to Computer Science Majors

    ERIC Educational Resources Information Center

    Sutner, Klaus

    2005-01-01

    CDM, for computational discrete mathematics, is a course that attempts to teach a number of topics in discrete mathematics to computer science majors. The course abandons the classical definition-theorem-proof model, and instead relies heavily on computation as a source of motivation and also for experimentation and illustration. The emphasis on…

  10. The emerging role of cloud computing in molecular modelling.

    PubMed

    Ebejer, Jean-Paul; Fulle, Simone; Morris, Garrett M; Finn, Paul W

    2013-07-01

    There is a growing recognition of the importance of cloud computing for large-scale and data-intensive applications. The distinguishing features of cloud computing and their relationship to other distributed computing paradigms are described, as are the strengths and weaknesses of the approach. We review the use made to date of cloud computing for molecular modelling projects and the availability of front ends for molecular modelling applications. Although the use of cloud computing technologies for molecular modelling is still in its infancy, we demonstrate its potential by presenting several case studies. Rapid growth can be expected as more applications become available and costs continue to fall; cloud computing can make a major contribution not just in terms of the availability of on-demand computing power, but could also spur innovation in the development of novel approaches that utilize that capacity in more effective ways.

  11. Marine molecular biology: an emerging field of biological sciences.

    PubMed

    Thakur, Narsinh L; Jain, Roopesh; Natalio, Filipe; Hamer, Bojan; Thakur, Archana N; Müller, Werner E G

    2008-01-01

    An appreciation of the potential applications of molecular biology is of growing importance in many areas of life sciences, including marine biology. During the past two decades, the development of sophisticated molecular technologies and instruments for biomedical research has resulted in significant advances in the biological sciences. However, the value of molecular techniques for addressing problems in marine biology has only recently begun to be cherished. It has been proven that the exploitation of molecular biological techniques will allow difficult research questions about marine organisms and ocean processes to be addressed. Marine molecular biology is a discipline, which strives to define and solve the problems regarding the sustainable exploration of marine life for human health and welfare, through the cooperation between scientists working in marine biology, molecular biology, microbiology and chemistry disciplines. Several success stories of the applications of molecular techniques in the field of marine biology are guiding further research in this area. In this review different molecular techniques are discussed, which have application in marine microbiology, marine invertebrate biology, marine ecology, marine natural products, material sciences, fisheries, conservation and bio-invasion etc. In summary, if marine biologists and molecular biologists continue to work towards strong partnership during the next decade and recognize intellectual and technological advantages and benefits of such partnership, an exciting new frontier of marine molecular biology will emerge in the future.

  12. Tool or Science? The History of Computing at the Norwegian University of Science and Technology

    NASA Astrophysics Data System (ADS)

    Nordal, Ola

    One may characterize the history of computing at the Norwegian University of Science and Technology by a tension between the computer as a tool in other disciplines and computer science as discipline in itself. This tension has been latent since the pioneering period of the 1950s until today. This paper shows how this have been expressed in the early attempts to take up computing at the University, and how it gave the Division of Computer Science a fairly rough start when it opened in 1972.

  13. Fundamental Approaches in Molecular Biology for Communication Sciences and Disorders

    ERIC Educational Resources Information Center

    Bartlett, Rebecca S.; Jette, Marie E.; King, Suzanne N.; Schaser, Allison; Thibeault, Susan L.

    2012-01-01

    Purpose: This contemporary tutorial will introduce general principles of molecular biology, common deoxyribonucleic acid (DNA), ribonucleic acid (RNA), and protein assays and their relevance in the field of communication sciences and disorders. Method: Over the past 2 decades, knowledge of the molecular pathophysiology of human disease has…

  14. Computer Science: A Historical Perspective and a Current Assessment

    NASA Astrophysics Data System (ADS)

    Wirth, Niklaus

    We begin with a brief review of the early years of Computer Science. This period was dominated by large, remote computers and the struggle to master the complex problems of programming. The remedy was found in programming languages providing suitable abstractions and programming models. Outstanding was the language Algol 60, designed by an international committee, and intended as a publication language for algorithms. The early period ends with the advent of the microcomputer in the mid 1970s, bringing computing into homes and schools. The outstanding computer was the Alto, the first personal computer with substantial computing power. It changed the world of computing.

  15. Final technical report for DOE Computational Nanoscience Project: Integrated Multiscale Modeling of Molecular Computing Devices

    SciTech Connect

    Cummings, P. T.

    2010-02-08

    This document reports the outcomes of the Computational Nanoscience Project, "Integrated Multiscale Modeling of Molecular Computing Devices". It includes a list of participants and publications arising from the research supported.

  16. Assessment of examinations in computer science doctoral education

    NASA Astrophysics Data System (ADS)

    Straub, Jeremy

    2014-01-01

    This article surveys the examination requirements for attaining degree candidate (candidacy) status in computer science doctoral programs at all of the computer science doctoral granting institutions in the United States. It presents a framework for program examination requirement categorization, and categorizes these programs by the type or types of candidacy examinations that are required. The performance of computer science departments, estimated via two common surrogate metrics, in these different categories of candidacy requirements are compared and contrasted and the correlation between candidacy requirements and program/department performance is assessed.

  17. Toward integration of in vivo molecular computing devices: successes and challenges

    PubMed Central

    Hayat, Sikander; Hinze, Thomas

    2008-01-01

    The computing power unleashed by biomolecule based massively parallel computational units has been the focus of many interdisciplinary studies that couple state of the art ideas from mathematical logic, theoretical computer science, bioengineering, and nanotechnology to fulfill some computational task. The output can influence, for instance, release of a drug at a specific target, gene expression, cell population, or be a purely mathematical entity. Analysis of the results of several studies has led to the emergence of a general set of rules concerning the implementation and optimization of in vivo computational units. Taking two recent studies on in vivo computing as examples, we discuss the impact of mathematical modeling and simulation in the field of synthetic biology and on in vivo computing. The impact of the emergence of gene regulatory networks and the potential of proteins acting as “circuit wires” on the problem of interconnecting molecular computing device subunits is also highlighted. PMID:19404433

  18. Hispanic women overcoming deterrents to computer science: A phenomenological study

    NASA Astrophysics Data System (ADS)

    Herling, Lourdes

    The products of computer science are important to all aspects of society and are tools in the solution of the world's problems. It is, therefore, troubling that the United States faces a shortage in qualified graduates in computer science. The number of women and minorities in computer science is significantly lower than the percentage of the U.S. population which they represent. The overall enrollment in computer science programs has continued to decline with the enrollment of women declining at a higher rate than that of men. This study addressed three aspects of underrepresentation about which there has been little previous research: addressing computing disciplines specifically rather than embedding them within the STEM disciplines, what attracts women and minorities to computer science, and addressing the issues of race/ethnicity and gender in conjunction rather than in isolation. Since women of underrepresented ethnicities are more severely underrepresented than women in general, it is important to consider whether race and ethnicity play a role in addition to gender as has been suggested by previous research. Therefore, this study examined what attracted Hispanic women to computer science specifically. The study determines whether being subjected to multiple marginalizations---female and Hispanic---played a role in the experiences of Hispanic women currently in computer science. The study found five emergent themes within the experiences of Hispanic women in computer science. Encouragement and role models strongly influenced not only the participants' choice to major in the field, but to persist as well. Most of the participants experienced a negative atmosphere and feelings of not fitting in while in college and industry. The interdisciplinary nature of computer science was the most common aspect that attracted the participants to computer science. The aptitudes participants commonly believed are needed for success in computer science are the Twenty

  19. Science-Driven Computing: NERSC's Plan for 2006-2010

    SciTech Connect

    Simon, Horst D.; Kramer, William T.C.; Bailey, David H.; Banda,Michael J.; Bethel, E. Wes; Craw, James M.; Fortney, William J.; Hules,John A.; Meyer, Nancy L.; Meza, Juan C.; Ng, Esmond G.; Rippe, Lynn E.; Saphir, William C.; Verdier, Francesca; Walter, Howard A.; Yelick,Katherine A.

    2005-05-16

    NERSC has developed a five-year strategic plan focusing on three components: Science-Driven Systems, Science-Driven Services, and Science-Driven Analytics. (1) Science-Driven Systems: Balanced introduction of the best new technologies for complete computational systems--computing, storage, networking, visualization and analysis--coupled with the activities necessary to engage vendors in addressing the DOE computational science requirements in their future roadmaps. (2) Science-Driven Services: The entire range of support activities, from high-quality operations and user services to direct scientific support, that enable a broad range of scientists to effectively use NERSC systems in their research. NERSC will concentrate on resources needed to realize the promise of the new highly scalable architectures for scientific discovery in multidisciplinary computational science projects. (3) Science-Driven Analytics: The architectural and systems enhancements and services required to integrate NERSC's powerful computational and storage resources to provide scientists with new tools to effectively manipulate, visualize, and analyze the huge data sets derived from simulations and experiments.

  20. Computer Science Techniques Applied to Parallel Atomistic Simulation

    NASA Astrophysics Data System (ADS)

    Nakano, Aiichiro

    1998-03-01

    Recent developments in parallel processing technology and multiresolution numerical algorithms have established large-scale molecular dynamics (MD) simulations as a new research mode for studying materials phenomena such as fracture. However, this requires large system sizes and long simulated times. We have developed: i) Space-time multiresolution schemes; ii) fuzzy-clustering approach to hierarchical dynamics; iii) wavelet-based adaptive curvilinear-coordinate load balancing; iv) multilevel preconditioned conjugate gradient method; and v) spacefilling-curve-based data compression for parallel I/O. Using these techniques, million-atom parallel MD simulations are performed for the oxidation dynamics of nanocrystalline Al. The simulations take into account the effect of dynamic charge transfer between Al and O using the electronegativity equalization scheme. The resulting long-range Coulomb interaction is calculated efficiently with the fast multipole method. Results for temperature and charge distributions, residual stresses, bond lengths and bond angles, and diffusivities of Al and O will be presented. The oxidation of nanocrystalline Al is elucidated through immersive visualization in virtual environments. A unique dual-degree education program at Louisiana State University will also be discussed in which students can obtain a Ph.D. in Physics & Astronomy and a M.S. from the Department of Computer Science in five years. This program fosters interdisciplinary research activities for interfacing High Performance Computing and Communications with large-scale atomistic simulations of advanced materials. This work was supported by NSF (CAREER Program), ARO, PRF, and Louisiana LEQSF.

  1. Computer modeling of properties of complex molecular systems

    SciTech Connect

    Kulkova, E.Yu.; Khrenova, M.G.; Polyakov, I.V.

    2015-03-10

    Large molecular aggregates present important examples of strongly nonhomogeneous systems. We apply combined quantum mechanics / molecular mechanics approaches that assume treatment of a part of the system by quantum-based methods and the rest of the system with conventional force fields. Herein we illustrate these computational approaches by two different examples: (1) large-scale molecular systems mimicking natural photosynthetic centers, and (2) components of prospective solar cells containing titan dioxide and organic dye molecules. We demonstrate that modern computational tools are capable to predict structures and spectra of such complex molecular aggregates.

  2. eScience for molecular-scale simulations and the eMinerals project.

    PubMed

    Salje, E K H; Artacho, E; Austen, K F; Bruin, R P; Calleja, M; Chappell, H F; Chiang, G-T; Dove, M T; Frame, I; Goodwin, A L; Kleese van Dam, K; Marmier, A; Parker, S C; Pruneda, J M; Todorov, I T; Trachenko, K; Tyer, R P; Walker, A M; White, T O H

    2009-03-13

    We review the work carried out within the eMinerals project to develop eScience solutions that facilitate a new generation of molecular-scale simulation work. Technological developments include integration of compute and data systems, developing of collaborative frameworks and new researcher-friendly tools for grid job submission, XML data representation, information delivery, metadata harvesting and metadata management. A number of diverse science applications will illustrate how these tools are being used for large parameter-sweep studies, an emerging type of study for which the integration of computing, data and collaboration is essential.

  3. Fractal Explorations in Secondary Mathematics, Science, and Computer Science.

    ERIC Educational Resources Information Center

    Egnatoff, William J.

    1991-01-01

    Fractal geometry is introduced through examples of computational exploration of coastlines, self-similar curves, random walks, and population growth. These explorations, which include the construction of algorithms and the subsequent development and application of simple computer programs, lend themselves to self-directed study and advanced…

  4. A Computer Security Course in the Undergraduate Computer Science Curriculum.

    ERIC Educational Resources Information Center

    Spillman, Richard

    1992-01-01

    Discusses the importance of computer security and considers criminal, national security, and personal privacy threats posed by security breakdown. Several examples are given, including incidents involving computer viruses. Objectives, content, instructional strategies, resources, and a sample examination for an experimental undergraduate computer…

  5. A Computer Assisted Learning Project in Engineering Science

    ERIC Educational Resources Information Center

    Cheesewright, R.; And Others

    1974-01-01

    A British project in engineering science is described. Computer assisted instruction packages are being developed to provide students with experience with models or systems of models related to lecture material on electrical, electronic, nuclear, and mechanical engineering. (SD)

  6. Proceedings: Computer Science and Data Systems Technical Symposium, volume 2

    NASA Technical Reports Server (NTRS)

    Larsen, Ronald L.; Wallgren, Kenneth

    1985-01-01

    Progress reports and technical updates of programs being performed by NASA centers are covered. Presentations in viewgraph form, along with abstracts, are included for topics in three catagories: computer science, data systems, and space station applications.

  7. Proceedings: Computer Science and Data Systems Technical Symposium, volume 1

    NASA Technical Reports Server (NTRS)

    Larsen, Ronald L.; Wallgren, Kenneth

    1985-01-01

    Progress reports and technical updates of programs being performed by NASA centers are covered. Presentations in viewgraph form are included for topics in three categories: computer science, data systems and space station applications.

  8. Information visualization courses for students with a computer science background.

    PubMed

    Kerren, Andreas

    2013-01-01

    Linnaeus University offers two master's courses in information visualization for computer science students with programming experience. This article briefly describes the syllabi, exercises, and practices developed for these courses.

  9. A programming course in bioinformatics for computer and information science students.

    PubMed

    Altman, R B; Koza, J

    1996-01-01

    We have created a course entitled "Representations and Algorithms for Computational Molecular Biology" with three specific goals in mind. First, we want to provide a technical introduction for computer science and medical information science students to the challenges of computing with molecular biology data, particularly the advantages of having easy access to real-world data sets. Second, we want to equip the students with the skills required of productive research assistants in molecular biology computing research projects. Finally, we want to provide a showcase for local investigators to describe their work in the context of a course that provide adequate background information. In order to achieve these goals, we have created a programming course, in which three major projects and six smaller assignments are assigned during the quarter. We stress fundamental representations and algorithms during the first part of the course in lectures given by the core faculty, and then have more focused lectures in which faculty research interests are highlighted. The course stressed issues of structural molecular biology, in order to better motivate the critical issues in sequence analysis. The culmination of the course was a challenge to the students to use a version of protein threading to predict which members of a set of unknown sequences were globins. The course was well received, and has been made a core requirement in the Medical Information Sciences program.

  10. 76 FR 61118 - Advisory Committee for Computer and Information Science and Engineering; Notice of Meeting

    Federal Register 2010, 2011, 2012, 2013, 2014

    2011-10-03

    ... FOUNDATION Advisory Committee for Computer and Information Science and Engineering; Notice of Meeting In... Foundation announces the following meeting: Name: Advisory Committee for Computer and Information Science and.... Contact Person: Carmen Whitson, Directorate for Computer and Information Science and Engineering,...

  11. 75 FR 19428 - Advisory Committee for Computer and Information Science and Engineering; Notice of Meeting

    Federal Register 2010, 2011, 2012, 2013, 2014

    2010-04-14

    ... Advisory Committee for Computer and Information Science and Engineering; Notice of Meeting In accordance... announces the following meeting: Name: Advisory Committee for Computer and Information Science and... Cassandra Queen at the Directorate for Computer and Information Science and Engineering at...

  12. 77 FR 24538 - Advisory Committee for Computer and Information Science And Engineering; Notice of Meeting

    Federal Register 2010, 2011, 2012, 2013, 2014

    2012-04-24

    ... FOUNDATION Advisory Committee for Computer and Information Science And Engineering; Notice of Meeting In... Foundation announces the following meeting: Name: Advisory Committee for Computer and Information Science and...: Carmen Whitson, Directorate for Computer and Information Science and Engineering, National...

  13. Computers and Traditional Teaching Practices: Factors Influencing Middle Level Students' Science Achievement and Attitudes about Science

    ERIC Educational Resources Information Center

    Odom, Arthur Louis; Marszalek, Jacob M.; Stoddard, Elizabeth R.; Wrobel, Jerzy M.

    2011-01-01

    The purpose of this study was to examine the association of middle school student science achievement and attitudes toward science with student-reported frequency of using computers to learn science and other classroom practices. Baseline comparison data were collected on the frequency of student-centred teaching practices (e.g. the use of group…

  14. Non-parallel processing: Gendered attrition in academic computer science

    NASA Astrophysics Data System (ADS)

    Cohoon, Joanne Louise Mcgrath

    2000-10-01

    This dissertation addresses the issue of disproportionate female attrition from computer science as an instance of gender segregation in higher education. By adopting a theoretical framework from organizational sociology, it demonstrates that the characteristics and processes of computer science departments strongly influence female retention. The empirical data identifies conditions under which women are retained in the computer science major at comparable rates to men. The research for this dissertation began with interviews of students, faculty, and chairpersons from five computer science departments. These exploratory interviews led to a survey of faculty and chairpersons at computer science and biology departments in Virginia. The data from these surveys are used in comparisons of the computer science and biology disciplines, and for statistical analyses that identify which departmental characteristics promote equal attrition for male and female undergraduates in computer science. This three-pronged methodological approach of interviews, discipline comparisons, and statistical analyses shows that departmental variation in gendered attrition rates can be explained largely by access to opportunity, relative numbers, and other characteristics of the learning environment. Using these concepts, this research identifies nine factors that affect the differential attrition of women from CS departments. These factors are: (1) The gender composition of enrolled students and faculty; (2) Faculty turnover; (3) Institutional support for the department; (4) Preferential attitudes toward female students; (5) Mentoring and supervising by faculty; (6) The local job market, starting salaries, and competitiveness of graduates; (7) Emphasis on teaching; and (8) Joint efforts for student success. This work contributes to our understanding of the gender segregation process in higher education. In addition, it contributes information that can lead to effective solutions for an

  15. The Science of Computing: Virtual Memory

    NASA Technical Reports Server (NTRS)

    Denning, Peter J.

    1986-01-01

    In the March-April issue, I described how a computer's storage system is organized as a hierarchy consisting of cache, main memory, and secondary memory (e.g., disk). The cache and main memory form a subsystem that functions like main memory but attains speeds approaching cache. What happens if a program and its data are too large for the main memory? This is not a frivolous question. Every generation of computer users has been frustrated by insufficient memory. A new line of computers may have sufficient storage for the computations of its predecessor, but new programs will soon exhaust its capacity. In 1960, a longrange planning committee at MIT dared to dream of a computer with 1 million words of main memory. In 1985, the Cray-2 was delivered with 256 million words. Computational physicists dream of computers with 1 billion words. Computer architects have done an outstanding job of enlarging main memories yet they have never kept up with demand. Only the shortsighted believe they can.

  16. Fundamental approaches in molecular biology for communication sciences and disorders

    PubMed Central

    Bartlett, Rebecca; Jetté, Marie E; King, Suzanne N.; Schaser, Allison; Thibeault, Susan L.

    2012-01-01

    Purpose This contemporary tutorial will introduce general principles of molecular biology, common DNA, RNA and protein assays and their relevance in the field of communication sciences and disorders (CSD). Methods Over the past two decades, knowledge of the molecular pathophysiology of human disease has increased at a remarkable pace. Most of this progress can be attributed to concomitant advances in basic molecular biology and, specifically, the development of an ever-expanding armamentarium of technologies for analysis of DNA, RNA and protein structure and function. Details of these methodologies, their limitations and examples from the CSD literature are presented. Results/Conclusions The use of molecular biology techniques in the fields of speech, language and hearing sciences is increasing, facilitating the need for an understanding of molecular biology fundamentals and common experimental assays. PMID:22232415

  17. Science Computer Software. A Handbook on Selection and Classroom Use.

    ERIC Educational Resources Information Center

    Good, Ron

    Designed for use by science teachers, this document provides selected lists of computer software collected by the Science and Mathematics Software (SAMS) lab at Florida State University. The commercially available software is compiled under the subject areas of biology, chemistry, and physics. Each list provides: (1) recommended grade level; (2)…

  18. Fiction as an Introduction to Computer Science Research

    ERIC Educational Resources Information Center

    Goldsmith, Judy; Mattei, Nicholas

    2014-01-01

    The undergraduate computer science curriculum is generally focused on skills and tools; most students are not exposed to much research in the field, and do not learn how to navigate the research literature. We describe how fiction reviews (and specifically science fiction) are used as a gateway to research reviews. Students learn a little about…

  19. SOLIB: A Social Science Program Library for Small Computers.

    ERIC Educational Resources Information Center

    Halley, Fred S.

    A package of social science programs--Sociology Library (SOLIB)--for small computers provides users with a partial solution to the problems stemming from the heterogeneity of social science applications programs. SOLIB offers a uniform approach to data handling and program documentation; all its programs are written in standard FORTRAN for the IBM…

  20. Computationally efficient dielectric calculations of molecular crystals

    SciTech Connect

    Schwarz, Kathleen A.; Sundararaman, Ravishankar; Arias, T. A.

    2015-06-07

    The microscopic dielectric response is a key quantity for electronic materials such as organic semiconductors. Calculations of this response for molecular crystals are currently either expensive or rely on extreme simplifications such as multipole expansions which lack microscopic detail. We present an alternate approach using a microscopic analogue of the Clausius-Mossotti equation, which constructs the dielectric response of a crystal from an eigenvalue decomposition of the dielectric response of individual molecules. This method can potentially be used to examine the effects of defects, disorder, and surfaces on the dielectric properties of molecular solids.

  1. On applying molecular computation to the data encryption standard.

    PubMed

    Adleman, L M; Rothemund, P W; Roweis, S; Winfree, E

    1999-01-01

    Recently, Boneh, Dunworth, and Lipton (1996) described the potential use of molecular computation in attacking the United States Data Encryption Standard (DES). Here, we provide a description of such an attack using the sticker model of molecular computation. Our analysis suggests that such an attack might be mounted on a tabletop machine using approximately a gram of DNA and might succeed even in the presence of a large number of errors.

  2. Instructional multimedia computing in the health sciences.

    PubMed

    O'Neill, P

    1992-01-01

    This article focuses on the development and utilization of interactive videodisc (IVD) and multimedia instruction in the health sciences. The characteristics of IVD and multimedia are outlined and the four levels of IVD systems that can be used in health science education are described. The advantages of utilization of videodisc or multimedia materials are presented, as well as instructional approaches. Potential applications such as simulations, tutorials, role-modeling, and drill-and-practice are described. Research findings, levels of curricular integration, instructional delivery, and courseware networking are also described. The article concludes with suggestions for institutional development of IVD materials or the incorporation of off-the-shelf programs into health science curricula. PMID:1400275

  3. Committee on Atomic, Molecular, and Optical Sciences (CAMOS)

    SciTech Connect

    Not Available

    1992-01-01

    The Committee on Atomic, Molecular, and Optical Sciences is a standing committee under the auspices of the Board on Physics and Astronomy, Commission on Physical Sciences, Mathematics, and Applications of the National Academy of Sciences -- National Research Council. The atomic, molecular, and optical (AMO) sciences represent a broad and diverse field in which much of the research is carried out by small groups. These groups generally have not operated in concert with each other and, prior to the establishment of CAMOS, there was no single committee or organization that accepted the responsibility of monitoring the continuing development and assessing the general public health of the field as a whole. CAMOS has accepted this responsibility and currently provides a focus for the AMO community that is unique and essential. The membership of CAMOS is drawn from research laboratories in universities, industry, and government. Areas of expertise on the committee include atomic physics, molecular science, and optics. A special effort has been made to include a balanced representation from the three subfields. (A roster is attached.) CAMOS has conducted a number of studies related to the health of atomic and molecular science and is well prepared to response to requests for studies on specific issues. This report brief reviews the committee work of progress.

  4. Molecular genetics at the Fort Collins Science Center

    USGS Publications Warehouse

    Oyler-McCance, S.J.; Stevens, P.D.

    2011-01-01

    The Fort Collins Science Center operates a molecular genetic and systematics research facility (FORT Molecular Ecology Laboratory) that uses molecular genetic tools to provide genetic information needed to inform natural resource management decisions. For many wildlife species, the data generated have become increasingly important in the development of their long-term management strategies, leading to a better understanding of species diversity, population dynamics and ecology, and future conservation and management needs. The Molecular Ecology Lab serves Federal research and resource management agencies by developing scientifically rigorous research programs using nuclear, mitochondrial and chloroplast DNA to help address many of today's conservation biology and natural resource management issues.

  5. Atomic and molecular science with synchrotron radiation

    SciTech Connect

    Not Available

    1989-11-07

    This paper discusses the following topics: electron correlation in atoms; atomic innershell excitation and decay mechanisms; timing experiments; x-ray scattering; properties of ionized species; electronic properties of actinide atoms; total photon-interaction cross sections; and molecular physics. 66 refs. (LSP)

  6. Molecular Modeling and Computational Chemistry at Humboldt State University.

    ERIC Educational Resources Information Center

    Paselk, Richard A.; Zoellner, Robert W.

    2002-01-01

    Describes a molecular modeling and computational chemistry (MM&CC) facility for undergraduate instruction and research at Humboldt State University. This facility complex allows the introduction of MM&CC throughout the chemistry curriculum with tailored experiments in general, organic, and inorganic courses as well as a new molecular modeling…

  7. Computational organization science: a new frontier.

    PubMed

    Carley, Kathleen M

    2002-05-14

    Synthetic adaptation is the process whereby any entity composed of intelligent, adaptive, and computational agents is also an intelligent, adaptive, and computational agent. Because of synthetic adaptation, organizations, like the agents of which they are composed, are inherently computational. We can gain insight into the behavior of groups, organizations, and societies by using multiagent computational models composed of collections of intelligent adaptive artificial agents. CONSTRUCT-O and ORGAHEAD are examples of such models whose value for social, organizational, and policy analysis lies in the fact that they combine a network (social and knowledge approach) with a multiagent approach to effect more realistic behavior. The results from a series of virtual experiments using these models are examined to illustrate the power of this approach for social, organizational, and policy analysis.

  8. Advances and Challenges in Computational Plasma Science

    SciTech Connect

    W.M. Tang; V.S. Chan

    2005-01-03

    Scientific simulation, which provides a natural bridge between theory and experiment, is an essential tool for understanding complex plasma behavior. Recent advances in simulations of magnetically-confined plasmas are reviewed in this paper with illustrative examples chosen from associated research areas such as microturbulence, magnetohydrodynamics, and other topics. Progress has been stimulated in particular by the exponential growth of computer speed along with significant improvements in computer technology.

  9. Spatial Learning and Computer Simulations in Science

    ERIC Educational Resources Information Center

    Lindgren, Robb; Schwartz, Daniel L.

    2009-01-01

    Interactive simulations are entering mainstream science education. Their effects on cognition and learning are often framed by the legacy of information processing, which emphasized amodal problem solving and conceptual organization. In contrast, this paper reviews simulations from the vantage of research on perception and spatial learning,…

  10. Computer Mediation of Collaborative Science Investigations.

    ERIC Educational Resources Information Center

    Newman, Denis; And Others

    1989-01-01

    Describes a prototype for the use of local area network (LAN) technology in a sixth grade earth science curriculum. Classroom activities that focus on cooperative small group learning are discussed, coordinated investigations as a framework for scientific activities in the classroom are explained, and possible future work with LAN environments is…

  11. Computational Science Research in Support of Petascale Electromagnetic Modeling

    SciTech Connect

    Lee, L.-Q.; Akcelik, V; Ge, L; Chen, S; Schussman, G; Candel, A; Li, Z; Xiao, L; Kabel, A; Uplenchwar, R; Ng, C; Ko, K; /SLAC

    2008-06-20

    Computational science research components were vital parts of the SciDAC-1 accelerator project and are continuing to play a critical role in newly-funded SciDAC-2 accelerator project, the Community Petascale Project for Accelerator Science and Simulation (ComPASS). Recent advances and achievements in the area of computational science research in support of petascale electromagnetic modeling for accelerator design analysis are presented, which include shape determination of superconducting RF cavities, mesh-based multilevel preconditioner in solving highly-indefinite linear systems, moving window using h- or p- refinement for time-domain short-range wakefield calculations, and improved scalable application I/O.

  12. Some Possibilities for Teaching the Science of Computers

    ERIC Educational Resources Information Center

    Jamieson, R. A.

    1977-01-01

    Suggestions are offered for using computers to solve scientific problems rather than focusing on computer science itself. Suggested are scientific language programming, assembly-language programming, and logical design and business language programming. A summary of available equipment and some suggestions for program implementation are included.…

  13. Computer Science in High School Graduation Requirements. ECS Education Trends

    ERIC Educational Resources Information Center

    Zinth, Jennifer Dounay

    2015-01-01

    Computer science and coding skills are widely recognized as a valuable asset in the current and projected job market. The Bureau of Labor Statistics projects 37.5 percent growth from 2012 to 2022 in the "computer systems design and related services" industry--from 1,620,300 jobs in 2012 to an estimated 2,229,000 jobs in 2022. Yet some…

  14. Institute for Computer Sciences and Technology. Annual Report FY 1986.

    ERIC Educational Resources Information Center

    National Bureau of Standards (DOC), Washington, DC. Inst. for Computer Sciences and Technology.

    Activities of the Institute for Computer Sciences and Technology (ICST) within the U.S. Department of Commerce during fiscal year 1986 are described in this annual report, which summarizes research and publications by ICST in the following areas: (1) standards and guidelines for computer security, including encryption and message authentication…

  15. Integrating Mobile Robotics and Vision with Undergraduate Computer Science

    ERIC Educational Resources Information Center

    Cielniak, G.; Bellotto, N.; Duckett, T.

    2013-01-01

    This paper describes the integration of robotics education into an undergraduate Computer Science curriculum. The proposed approach delivers mobile robotics as well as covering the closely related field of Computer Vision and is directly linked to the research conducted at the authors' institution. The paper describes the most relevant…

  16. Computers in Science and Mathematics Education in the ASEAN Region.

    ERIC Educational Resources Information Center

    Talisayon, Vivien M.

    1989-01-01

    Compares policies and programs on computers in science and mathematics education in the six ASEAN countries: Brunei, Indonesia; Malaysia, Philippines, Singapore, and Thailand. Limits discussion to the computer as a teaching aid and object of study, attendant problems, and regional cooperation. (MVL)

  17. The Role of Visualization in Computer Science Education

    ERIC Educational Resources Information Center

    Fouh, Eric; Akbar, Monika; Shaffer, Clifford A.

    2012-01-01

    Computer science core instruction attempts to provide a detailed understanding of dynamic processes such as the working of an algorithm or the flow of information between computing entities. Such dynamic processes are not well explained by static media such as text and images, and are difficult to convey in lecture. The authors survey the history…

  18. Exploring Computer Science: A Case Study of School Reform

    ERIC Educational Resources Information Center

    Goode, Joanna; Margolis, Jane

    2011-01-01

    This article will detail efforts to broaden participation in computing in urban schools through a comprehensive reform effort of curricular development, teacher professional development, and policy changes. Beginning with an account of the curricular development of "Exploring Computer Science", we will describe the inquiry-based research that…

  19. Computers and Traditional Teaching Practices: Factors influencing middle level students' science achievement and attitudes about science

    NASA Astrophysics Data System (ADS)

    Odom, Arthur Louis; Marszalek, Jacob M.; Stoddard, Elizabeth R.; Wrobel, Jerzy M.

    2011-11-01

    The purpose of this study was to examine the association of middle school student science achievement and attitudes toward science with student-reported frequency of using computers to learn science and other classroom practices. Baseline comparison data were collected on the frequency of student-centred teaching practices (e.g. the use of group experiments during science class) and traditional teaching practices (e.g. having students copy notes during science class) to learn science. The student sample was composed of 294 seventh-grade students enrolled in middle school science. Multiple regression was used to investigate the association of attitudes toward science, student-centred teaching practices, computer usage, and traditional teaching practices with science achievement. Both attitudes toward science and student-centred teaching practices were positively associated with science achievement, and student-centred teaching practice was positively associated with attitude toward science. Computer usage was found to have a negative association with student achievement, which was moderated by traditional teaching practices.

  20. An autonomous molecular computer for logical control of gene expression

    NASA Astrophysics Data System (ADS)

    Benenson, Yaakov; Gil, Binyamin; Ben-Dor, Uri; Adar, Rivka; Shapiro, Ehud

    2004-05-01

    Early biomolecular computer research focused on laboratory-scale, human-operated computers for complex computational problems. Recently, simple molecular-scale autonomous programmable computers were demonstrated allowing both input and output information to be in molecular form. Such computers, using biological molecules as input data and biologically active molecules as outputs, could produce a system for `logical' control of biological processes. Here we describe an autonomous biomolecular computer that, at least in vitro, logically analyses the levels of messenger RNA species, and in response produces a molecule capable of affecting levels of gene expression. The computer operates at a concentration of close to a trillion computers per microlitre and consists of three programmable modules: a computation module, that is, a stochastic molecular automaton; an input module, by which specific mRNA levels or point mutations regulate software molecule concentrations, and hence automaton transition probabilities; and an output module, capable of controlled release of a short single-stranded DNA molecule. This approach might be applied in vivo to biochemical sensing, genetic engineering and even medical diagnosis and treatment. As a proof of principle we programmed the computer to identify and analyse mRNA of disease-related genes associated with models of small-cell lung cancer and prostate cancer, and to produce a single-stranded DNA molecule modelled after an anticancer drug.

  1. Committee on Atomic, Molecular, and Optical Sciences (CAMOS)

    SciTech Connect

    Not Available

    1992-01-01

    The Committee on Atomic, Molecular and Optical Sciences (CAMOS) of the National Research Council (NRC) is charged with monitoring the health of the field of atomic, molecular, and optical (AMO) science in the United States. Accordingly, the Committee identifies and examines both broad and specific issues affecting the field. Regular meetings, teleconferences, briefings from agencies and the scientific community, the formation of study panels to prepare reports, and special symposia are among the mechanisms used by the CAMOS to meet its charge. This progress report presents a review of CAMOS activities from February 1, 1992 to January 31, 1993. This report also includes the status of activities associated with the CAMOS study on the field that is being conducted by the Panel on the Future of Atomic, Molecular, and Optical Sciences (FAMOS).

  2. Computer-Based Semantic Network in Molecular Biology: A Demonstration.

    ERIC Educational Resources Information Center

    Callman, Joshua L.; And Others

    This paper analyzes the hardware and software features that would be desirable in a computer-based semantic network system for representing biology knowledge. It then describes in detail a prototype network of molecular biology knowledge that has been developed using Filevision software and a Macintosh computer. The prototype contains about 100…

  3. Audit and Evaluation of Computer Security. Computer Science and Technology.

    ERIC Educational Resources Information Center

    Ruthberg, Zella G.

    This is a collection of consensus reports, each produced at a session of an invitational workshop sponsored by the National Bureau of Standards. The purpose of the workshop was to explore the state-of-the-art and define appropriate subjects for future research in the audit and evaluation of computer security. Leading experts in the audit and…

  4. An ecological perspective on research with computers in science education

    NASA Astrophysics Data System (ADS)

    Brown, Mark

    1992-12-01

    This paper presents an “ecological perspective” on research with computers in science education. It is proposed that current and past research within the computer education field has been characterised by an over-emphasis on technical applications of the machinery, rather than a deeper consideration of the teaching and learning process. This tendency toward “technocentric thinking” has usually failed to take into account the important social and cognitive interactions within the computer learning environment. The view advanced here, is that an understanding of the effects of computers on students' learning can be achieved only through an analysis of the dynamic interactions between students and teachers as they work with computers in a particular environment. A theoretical framework for understanding this range of interactions is presented. Finally, an ecological model is proposed for conducting future research on the application of computers in science education.

  5. Genost: A System for Introductory Computer Science Education with a Focus on Computational Thinking

    NASA Astrophysics Data System (ADS)

    Walliman, Garret

    Computational thinking, the creative thought process behind algorithmic design and programming, is a crucial introductory skill for both computer scientists and the population in general. In this thesis I perform an investigation into introductory computer science education in the United States and find that computational thinking is not effectively taught at either the high school or the college level. To remedy this, I present a new educational system intended to teach computational thinking called Genost. Genost consists of a software tool and a curriculum based on teaching computational thinking through fundamental programming structures and algorithm design. Genost's software design is informed by a review of eight major computer science educational software systems. Genost's curriculum is informed by a review of major literature on computational thinking. In two educational tests of Genost utilizing both college and high school students, Genost was shown to significantly increase computational thinking ability with a large effect size.

  6. A Computer Science Educational Program for Establishing an Entry Point into the Computing Community of Practice

    ERIC Educational Resources Information Center

    Haberman, Bruria; Yehezkel, Cecile

    2008-01-01

    The rapid evolvement of the computing domain has posed challenges in attempting to bridge the gap between school and the contemporary world of computing, which is related to content, learning culture, and professional norms. We believe that the interaction of high-school students who major in computer science or software engineering with leading…

  7. Computer Literacy Among Students of Zahedan University of Medical Sciences

    PubMed Central

    Robabi, Hassan; Arbabisarjou, Azizollah

    2015-01-01

    Introduction: The need for medical students to be computer literate is vital. With the rapid integration of information technology (IT) in the health care field, equipping students of medical universities withcomputer competencies to effectively use are needed. The purpose of this study was to assess computer literacy (CL) needs of medical sciences students. Methods: This is descriptive-analytic. The population of the study comprised all students at Zahedan University of Medical Sciences. 385 students from allschools (Medicine, dentistry, paramedics, health, rehabilitation, nursing and midwifery) were selected through randomized- classified sampling. For data collecting, the Lin Tung- Cheng questionnaire was used which it contained 24 items in six sections. The obtained data analyzed by SPSS 15. Results: The results showed that the 77.1% had personal computer. The total mean of students’ computer literacy around six domains was 141.9±49.5 out of 240. The most familiarity with computers was the ability to it in internet (29.0±11.4) and the lowest was familiarity and using ability of hard ware (17.5±10.6). There was a significant relationship between passing the Computer lesson (P=0.001), passing Computer course (P=0.05) and having personal computer (P=0.001) with the mean of computer literacy. Discussion: In sum, the medical sciences students’ familiarity with computer literacy was not satisfactory and they had not appropriate familiarity with computer literacy skills. The researchers suggest the officials and in-charges to plan educational program for improving computer literacy skills in medical sciences students. PMID:25946919

  8. Molecular dynamics simulation: at a crossroad between molecular biophysics and petascale computing

    NASA Astrophysics Data System (ADS)

    Cheng, Xiaolin

    2015-03-01

    High-performance computing (HPC) has become crucial for most advances made in chemistry and biology today. In particular, biophysical simulation is capable of helping generate critical new insights and drive the direction of experimentation. In this talk, I will discuss our work towards addressing some fundamental membrane biophysical questions using HPC capabilities at Oak Ridge National Laboratory. I will first provide a synopsis of our current progress in developing molecular dynamics (MD) techniques that make efficient use of massively parallel supercomputers. I will then discuss a few examples of large-scale MD simulations of biomembrane vesicles, an effort aimed at shedding light on the lateral organization and cross-layer coupling in biologically-relevant membranes. In conclusion, I will discuss a few scientific and technical challenges faced by MD simulation at the exascale. This research used resources of the Oak Ridge Leadership Computing Facility at the Oak Ridge National Laboratory, which is supported by the Office of Science of the U.S. Department of Energy under Contract No. DE-AC05-00OR22725.

  9. TORCH Computational Reference Kernels - A Testbed for Computer Science Research

    SciTech Connect

    Kaiser, Alex; Williams, Samuel Webb; Madduri, Kamesh; Ibrahim, Khaled; Bailey, David H.; Demmel, James W.; Strohmaier, Erich

    2010-12-02

    For decades, computer scientists have sought guidance on how to evolve architectures, languages, and programming models in order to improve application performance, efficiency, and productivity. Unfortunately, without overarching advice about future directions in these areas, individual guidance is inferred from the existing software/hardware ecosystem, and each discipline often conducts their research independently assuming all other technologies remain fixed. In today's rapidly evolving world of on-chip parallelism, isolated and iterative improvements to performance may miss superior solutions in the same way gradient descent optimization techniques may get stuck in local minima. To combat this, we present TORCH: A Testbed for Optimization ResearCH. These computational reference kernels define the core problems of interest in scientific computing without mandating a specific language, algorithm, programming model, or implementation. To compliment the kernel (problem) definitions, we provide a set of algorithmically-expressed verification tests that can be used to verify a hardware/software co-designed solution produces an acceptable answer. Finally, to provide some illumination as to how researchers have implemented solutions to these problems in the past, we provide a set of reference implementations in C and MATLAB.

  10. Applying Human Computation Methods to Information Science

    ERIC Educational Resources Information Center

    Harris, Christopher Glenn

    2013-01-01

    Human Computation methods such as crowdsourcing and games with a purpose (GWAP) have each recently drawn considerable attention for their ability to synergize the strengths of people and technology to accomplish tasks that are challenging for either to do well alone. Despite this increased attention, much of this transformation has been focused on…

  11. Instructional Technology in Computer Science Education

    ERIC Educational Resources Information Center

    Jenny, Frederick J.

    2004-01-01

    The Web, the Internet, the intranet and associated resources, campus computer labs, smart classrooms, course management systems, and a plethora of software packages all offer opportunities for every classroom instructor to enrich in-class and out-of-class activities. Why should an instructor consider the integration of technology into their…

  12. CATS--Computer Assisted Teaching in Science.

    ERIC Educational Resources Information Center

    Barron, Marcelline A.

    This document contains the listings for 46 computer programs which are designed to teach various concepts in chemistry and physics. Significant time was spent in writing programs in which students would input chemical and physical data from their laboratory experiments. No significant time was spent writing drill and practice programs other than…

  13. Learning Computer Science: Perceptions, Actions and Roles

    ERIC Educational Resources Information Center

    Berglund, Anders; Eckerdal, Anna; Pears, Arnold; East, Philip; Kinnunen, Paivi; Malmi, Lauri; McCartney, Robert; Mostrom, Jan-Erik; Murphy, Laurie; Ratcliffe, Mark; Schulte, Carsten; Simon, Beth; Stamouli, Ioanna; Thomas, Lynda

    2009-01-01

    This phenomenographic study opens the classroom door to investigate teachers' experiences of students learning difficult computing topics. Three distinct themes are identified and analysed. "Why" do students succeed or fail to learn these concepts? "What" actions do teachers perceive will ameliorate the difficulties facing students? "Who" is…

  14. Data systems and computer science programs: Overview

    NASA Technical Reports Server (NTRS)

    Smith, Paul H.; Hunter, Paul

    1991-01-01

    An external review of the Integrated Technology Plan for the Civil Space Program is presented. The topics are presented in viewgraph form and include the following: onboard memory and storage technology; advanced flight computers; special purpose flight processors; onboard networking and testbeds; information archive, access, and retrieval; visualization; neural networks; software engineering; and flight control and operations.

  15. Where Computer Science and Cultural Studies Collide

    ERIC Educational Resources Information Center

    Kirschenbaum, Matthew

    2009-01-01

    Most users have no more knowledge of what their computer or code is actually doing than most automobile owners have of their carburetor or catalytic converter. Nor is any such knowledge necessarily needed. But for academics, driven by an increasing emphasis on the materiality of new media--that is, the social, cultural, and economic factors…

  16. Computational molecular characterization of the flavonoid rutin.

    PubMed

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

    2010-06-22

    In this work, we make use of a model chemistry within Density Functional Theory (DFT) recently presented, which is called M05-2X, to calculate the molecular structure of the flavonoid Rutin, as well as to predict the infrared (IR) and ultraviolet (UV-Vis) spectra, the dipole moment and polarizability, the free energy of solvation in different solvents as an indication of solubility, the HOMO and LUMO orbitals, and the chemical reactivity parameters that arise from Conceptual DFT. The calculated values are compared with the available experimental data for this molecule as a means of validation of the used model chemistry.

  17. Computational molecular characterization of the flavonoid rutin

    PubMed Central

    2010-01-01

    In this work, we make use of a model chemistry within Density Functional Theory (DFT) recently presented, which is called M05-2X, to calculate the molecular structure of the flavonoid Rutin, as well as to predict the infrared (IR) and ultraviolet (UV-Vis) spectra, the dipole moment and polarizability, the free energy of solvation in different solvents as an indication of solubility, the HOMO and LUMO orbitals, and the chemical reactivity parameters that arise from Conceptual DFT. The calculated values are compared with the available experimental data for this molecule as a means of validation of the used model chemistry. PMID:20569488

  18. Molecular backscatter heterodyne lidar: a computational evaluation.

    PubMed

    Rye, B J

    1998-09-20

    The application of heterodyne lidar to observe molecular scattering is considered. Despite the reduced Rayleigh cross section, infrared systems are predicted to require mean power levels comparable with those of current and proposed direct detection lidars that operate with the thermally broadened spectra in the visible or ultraviolet. Rayleigh-Brillouin scattering in the kinetic and hydrodynamic (collisional) regimes encountered in the infrared is of particular interest because the observed spectrum approaches a triplet of relatively narrow lines that are more suitable for wind, temperature, and pressure measurements.

  19. A cognitive model for problem solving in computer science

    NASA Astrophysics Data System (ADS)

    Parham, Jennifer R.

    According to industry representatives, computer science education needs to emphasize the processes involved in solving computing problems rather than their solutions. Most of the current assessment tools used by universities and computer science departments analyze student answers to problems rather than investigating the processes involved in solving them. Approaching assessment from this perspective would reveal potential errors leading to incorrect solutions. This dissertation proposes a model describing how people solve computational problems by storing, retrieving, and manipulating information and knowledge. It describes how metacognition interacts with schemata representing conceptual and procedural knowledge, as well as with the external sources of information that might be needed to arrive at a solution. Metacognition includes higher-order, executive processes responsible for controlling and monitoring schemata, which in turn represent the algorithmic knowledge needed for organizing and adapting concepts to a specific domain. The model illustrates how metacognitive processes interact with the knowledge represented by schemata as well as the information from external sources. This research investigates the differences in the way computer science novices use their metacognition and schemata to solve a computer programming problem. After J. Parham and L. Gugerty reached an 85% reliability for six metacognitive processes and six domain-specific schemata for writing a computer program, the resulting vocabulary provided the foundation for supporting the existence of and the interaction between metacognition, schemata, and external sources of information in computer programming. Overall, the participants in this research used their schemata 6% more than their metacognition and their metacognitive processes to control and monitor their schemata used to write a computer program. This research has potential implications in computer science education and software

  20. Toward a science of parallel computation

    SciTech Connect

    Worlton, W.J.

    1986-01-01

    The evolution of parallel processing over the past several decades can be viewed as the development of a new scientific discipline. Parallel processing has been, and is, undergoing the same evolutionary stages that are common to the development of scientific disciplines in general: exploration, focusing, and maturity. That parallel processing is not yet a science can readily be appreciated by its lack of some of the characteristics typical of mature sciences, such as prescriptive terminology, comprehensive taxonomies, and authoritative fundamental principles. A great deal of outstanding work has been done and the field is experiencing the beginnings of its ''focusing'' phase, i.e., support is being concentrated in a set of the more promising approaches selected from among the larger set of exploratory projects. However, the possible set of parallel-processing concepts is so extensive that exploratory work will probably continue for one or two more decades. In the meantime, the growing maturity of the field will be reflected in the increasing clarity and precision of the terminology, the development of systematic classification of the domain of discourse, the development of basic principles, and the growing number of commercial products that are the outcome of the research and development projects on which support is being focused. In this paper we develop some generalizations of taxonomies and use basic principles to draw conclusions about the extensibility of parallel processor architectures. 7 refs., 5 figs., 2 tabs.

  1. Toward using games to teach fundamental computer science concepts

    NASA Astrophysics Data System (ADS)

    Edgington, Jeffrey Michael

    Video and computer games have become an important area of study in the field of education. Games have been designed to teach mathematics, physics, raise social awareness, teach history and geography, and train soldiers in the military. Recent work has created computer games for teaching computer programming and understanding basic algorithms. We present an investigation where computer games are used to teach two fundamental computer science concepts: boolean expressions and recursion. The games are intended to teach the concepts and not how to implement them in a programming language. For this investigation, two computer games were created. One is designed to teach basic boolean expressions and operators and the other to teach fundamental concepts of recursion. We describe the design and implementation of both games. We evaluate the effectiveness of these games using before and after surveys. The surveys were designed to ascertain basic understanding, attitudes and beliefs regarding the concepts. The boolean game was evaluated with local high school students and students in a college level introductory computer science course. The recursion game was evaluated with students in a college level introductory computer science course. We present the analysis of the collected survey information for both games. This analysis shows a significant positive change in student attitude towards recursion and modest gains in student learning outcomes for both topics.

  2. Integrated Multiscale Modeling of Molecular Computing Devices

    SciTech Connect

    Weinan E

    2012-03-29

    The main bottleneck in modeling transport in molecular devices is to develop the correct formulation of the problem and efficient algorithms for analyzing the electronic structure and dynamics using, for example, the time-dependent density functional theory. We have divided this task into several steps. The first step is to developing the right mathematical formulation and numerical algorithms for analyzing the electronic structure using density functional theory. The second step is to study time-dependent density functional theory, particularly the far-field boundary conditions. The third step is to study electronic transport in molecular devices. We are now at the end of the first step. Under DOE support, we have made subtantial progress in developing linear scaling and sub-linear scaling algorithms for electronic structure analysis. Although there has been a huge amount of effort in the past on developing linear scaling algorithms, most of the algorithms developed suffer from the lack of robustness and controllable accuracy. We have made the following progress: (1) We have analyzed thoroughly the localization properties of the wave-functions. We have developed a clear understanding of the physical as well as mathematical origin of the decay properties. One important conclusion is that even for metals, one can choose wavefunctions that decay faster than any algebraic power. (2) We have developed algorithms that make use of these localization properties. Our algorithms are based on non-orthogonal formulations of the density functional theory. Our key contribution is to add a localization step into the algorithm. The addition of this localization step makes the algorithm quite robust and much more accurate. Moreover, we can control the accuracy of these algorithms by changing the numerical parameters. (3) We have considerably improved the Fermi operator expansion (FOE) approach. Through pole expansion, we have developed the optimal scaling FOE algorithm.

  3. Molecular energetics of alkyl pyrrolecarboxylates: calorimetric and computational study.

    PubMed

    Santos, Ana Filipa L O M; Ribeiro da Silva, Manuel A V

    2013-06-20

    The pyrrole subunit plays an important role in material science as the building block of polypyrroles, an important representative class of conducting polymers, which found widely applications in the area of new materials due to their chemical, thermal, and electrical properties associated with their easiness and low cost of production, making them especially promising for commercial applications. The energetic characterization of this kind of molecules provides information concerning stability, reactivity, and biodegrability of chemical compounds in environment being, for example, helpful in choosing the most adequate method for their elimination by converting the waste into harmless compounds or even decreasing the production of toxic substances in industrial processes. This work reports a combination of calorimetric and computational determinations of several alkyl pyrrolecarboxylates (alkyl = methyl or ethyl) whose main purpose is the calculation of their standard (p° = 0.1 MPa) molar enthalpies of formation, in the gaseous phase, at T = 298.15 K. Experimentally, for methyl 1-pyrrolecarboxylate (M1PC), methyl 2-pyrrolecarboxylate (M2PC), and ethyl 2-pyrrolecarboxylate (E2PC), these values were derived from the standard (p° = 0.1 MPa) molar enthalpies of formation, in the condensed phase, ΔfHm° (cr,l), at T = 298.15 K, obtained by static bomb combustion calorimetry, and from the standard molar enthalpies of phase transition, Δcr,l(g)Hm°, at T = 298.15 K, determined by high-temperature Calvet microcalorimetry. Standard ab initio molecular calculations, at the G3(MP2)//B3LYP level, were performed, and the standard enthalpies of formation of these three compounds were estimated. A very good agreement between the calculated and the experimental data was obtained. Thereby, we have extended these calculations to other alkyl pyrrolecarboxylates, namely, ethyl 1-pyrrolecarboxylate (E1PC), methyl 3-pyrrolecarboxylate (M3PC), and ethyl 3-pyrrolecarboxylate (E3PC

  4. Molecular energetics of alkyl pyrrolecarboxylates: calorimetric and computational study.

    PubMed

    Santos, Ana Filipa L O M; Ribeiro da Silva, Manuel A V

    2013-06-20

    The pyrrole subunit plays an important role in material science as the building block of polypyrroles, an important representative class of conducting polymers, which found widely applications in the area of new materials due to their chemical, thermal, and electrical properties associated with their easiness and low cost of production, making them especially promising for commercial applications. The energetic characterization of this kind of molecules provides information concerning stability, reactivity, and biodegrability of chemical compounds in environment being, for example, helpful in choosing the most adequate method for their elimination by converting the waste into harmless compounds or even decreasing the production of toxic substances in industrial processes. This work reports a combination of calorimetric and computational determinations of several alkyl pyrrolecarboxylates (alkyl = methyl or ethyl) whose main purpose is the calculation of their standard (p° = 0.1 MPa) molar enthalpies of formation, in the gaseous phase, at T = 298.15 K. Experimentally, for methyl 1-pyrrolecarboxylate (M1PC), methyl 2-pyrrolecarboxylate (M2PC), and ethyl 2-pyrrolecarboxylate (E2PC), these values were derived from the standard (p° = 0.1 MPa) molar enthalpies of formation, in the condensed phase, ΔfHm° (cr,l), at T = 298.15 K, obtained by static bomb combustion calorimetry, and from the standard molar enthalpies of phase transition, Δcr,l(g)Hm°, at T = 298.15 K, determined by high-temperature Calvet microcalorimetry. Standard ab initio molecular calculations, at the G3(MP2)//B3LYP level, were performed, and the standard enthalpies of formation of these three compounds were estimated. A very good agreement between the calculated and the experimental data was obtained. Thereby, we have extended these calculations to other alkyl pyrrolecarboxylates, namely, ethyl 1-pyrrolecarboxylate (E1PC), methyl 3-pyrrolecarboxylate (M3PC), and ethyl 3-pyrrolecarboxylate (E3PC

  5. Implementation of CCNUGrid-based Computational Environment for Molecular Modeling

    NASA Astrophysics Data System (ADS)

    Liu, Kai; Luo, Changhua; Ren, Yanliang; Wan, Jian; Xu, Xin

    2007-12-01

    Grid computing technology has being regarded as one of the most promising solutions for the tremendous requirement of computing resources in the field of molecular modeling up to date. Contrast to building a more and more powerful super-computer with novel hardware in a local network, grid technology enable us, in principle, to integrate various previous and present computing resources located in different location into a computing platform as a whole. As a case demonstration, we reported herein that a campus grid entitled CCNUGrid was implemented with grid middleware, consisting of four local computing networks distributed in College of Chemistry, College of Physics, Center for Network, and Center for Education Information Technology and Engineering, respectively, at Central China Normal University. Visualization functions of monitoring computer machines in each local network, monitoring job processing flow, and monitoring computational results were realized in this campus grid-based computational environment, in addition to the conventional components of grid architecture: universal portal, task management, computing node and security. In the last section of this paper, a molecular docking-based virtual screening study was performed at the CCNUGrid, as one example of CCNUGrid applications.

  6. Opportunities for X-ray Science in Future Computing Architectures

    SciTech Connect

    Foster, Ian

    2011-02-09

    The world of computing continues to evolve rapidly. In just the past 10 years, we have seen the emergence of petascale supercomputing, cloud computing that provides on-demand computing and storage with considerable economies of scale, software-as-a-service methods that permit outsourcing of complex processes, and grid computing that enables federation of resources across institutional boundaries. These trends show no sign of slowing down. The next 10 years will surely see exascale, new cloud offerings, and other terabit networks. This talk reviews various of these developments and discusses their potential implications for x-ray science and x-ray facilities.

  7. Exploring the Relationships between Self-Efficacy and Preference for Teacher Authority among Computer Science Majors

    ERIC Educational Resources Information Center

    Lin, Che-Li; Liang, Jyh-Chong; Su, Yi-Ching; Tsai, Chin-Chung

    2013-01-01

    Teacher-centered instruction has been widely adopted in college computer science classrooms and has some benefits in training computer science undergraduates. Meanwhile, student-centered contexts have been advocated to promote computer science education. How computer science learners respond to or prefer the two types of teacher authority,…

  8. The Information Science Experiment System - The computer for science experiments in space

    NASA Technical Reports Server (NTRS)

    Foudriat, Edwin C.; Husson, Charles

    1989-01-01

    The concept of the Information Science Experiment System (ISES), potential experiments, and system requirements are reviewed. The ISES is conceived as a computer resource in space whose aim is to assist computer, earth, and space science experiments, to develop and demonstrate new information processing concepts, and to provide an experiment base for developing new information technology for use in space systems. The discussion covers system hardware and architecture, operating system software, the user interface, and the ground communication link.

  9. Beyond the first "click:" Women graduate students in computer science

    NASA Astrophysics Data System (ADS)

    Sader, Jennifer L.

    This dissertation explored the ways that constructions of gender shaped the choices and expectations of women doctoral students in computer science. Women who do graduate work in computer science still operate in an environment where they are in the minority. How much of women's underrepresentation in computer science fields results from a problem of imagining women as computer scientists? As long as women in these fields are seen as exceptions, they are exceptions that prove the "rule" that computing is a man's domain. The following questions were the focus of this inquiry: What are the career aspirations of women doctoral students in computer science? How do they feel about their chances to succeed in their chosen career and field? How do women doctoral students in computer science construct womanhood? What are their constructions of what it means to be a computer scientist? In what ways, if any, do they believe their gender has affected their experience in their graduate programs? The goal was to examine how constructions of computer science and of gender---including participants' own understanding of what it meant to be a woman, as well as the messages they received from their environment---contributed to their success as graduate students in a field where women are still greatly outnumbered by men. Ten women from four different institutions of higher education were recruited to participate in this study. These women varied in demographic characteristics like age, race, and ethnicity. Still, there were many common threads in their experiences. For example, their construction of womanhood did not limit their career prospects to traditionally female jobs. They had grown up with the expectation that they would be able to succeed in whatever field they chose. Most also had very positive constructions of programming as something that was "fun," rewarding, and intellectually stimulating. Their biggest obstacles were feelings of isolation and a resulting loss of

  10. Computing stoichiometric molecular composition from crystal structures

    PubMed Central

    Gražulis, Saulius; Merkys, Andrius; Vaitkus, Antanas; Okulič-Kazarinas, Mykolas

    2015-01-01

    Crystallographic investigations deliver high-accuracy information about positions of atoms in crystal unit cells. For chemists, however, the structure of a molecule is most often of interest. The structure must thus be reconstructed from crystallographic files using symmetry information and chemical properties of atoms. Most existing algorithms faithfully reconstruct separate molecules but not the overall stoichiometry of the complex present in a crystal. Here, an algorithm that can reconstruct stoichiometrically correct multimolecular ensembles is described. This algorithm uses only the crystal symmetry information for determining molecule numbers and their stoichiometric ratios. The algorithm can be used by chemists and crystallographers as a standalone implementation for investigating above-molecular ensembles or as a function implemented in graphical crystal analysis software. The greatest envisaged benefit of the algorithm, however, is for the users of large crystallographic and chemical databases, since it will permit database maintainers to generate stoichiometrically correct chemical representations of crystal structures automatically and to match them against chemical databases, enabling multidisciplinary searches across multiple databases. PMID:26089747

  11. Summary of research conducted at the Institute for Computer Applications in Science and Engineering in applied mathematics, numerical analysis and computer science

    NASA Technical Reports Server (NTRS)

    1989-01-01

    Research conducted at the Institute for Computer Applications in Science and Engineering in applied mathematics, numerical analysis, and computer science during the period October 1, 1988 through March 31, 1989 is summarized.

  12. Summary of research in applied mathematics, numerical analysis and computer science at the Institute for Computer Applications in Science and Engineering

    NASA Technical Reports Server (NTRS)

    1984-01-01

    Research conducted at the Institute for Computer Applications in Science and Engineering in applied mathematics, numerical analysis and computer science during the period October 1, 1983 through March 31, 1984 is summarized.

  13. Academic Research Equipment in Computer Science, Central Computer Facilities and Engineering: 1989.

    ERIC Educational Resources Information Center

    Westat, Inc., Rockville, MD.

    This monograph is one in a series of analytical reports presenting findings from the National Science Foundation's 1989-90 National Survey of Academic Research Instruments and Instrumentation Needs. It describes recent national trends in academic research equipment and equipment needs in the fields of computer science and engineering. It also…

  14. 78 FR 61870 - Advisory Committee for Computer and Information Science and Engineering; Notice of Meeting

    Federal Register 2010, 2011, 2012, 2013, 2014

    2013-10-04

    ... From the Federal Register Online via the Government Publishing Office NATIONAL SCIENCE FOUNDATION Advisory Committee for Computer and Information Science and Engineering; Notice of Meeting In accordance... announces the following meeting: Name: Advisory Committee for Computer and Information Science...

  15. 78 FR 79014 - Advisory Committee for Computer and Information Science and Engineering Notice of Meeting

    Federal Register 2010, 2011, 2012, 2013, 2014

    2013-12-27

    ... From the Federal Register Online via the Government Publishing Office NATIONAL SCIENCE FOUNDATION Advisory Committee for Computer and Information Science and Engineering Notice of Meeting In accordance... announces the following meeting: NAME: Advisory Committee for Computer and Information Science...

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

    SciTech Connect

    Hules, J.

    1996-11-01

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

  17. Osmosis : a molecular dynamics computer simulation study

    NASA Astrophysics Data System (ADS)

    Lion, Thomas

    Osmosis is a phenomenon of critical importance in a variety of processes ranging from the transport of ions across cell membranes and the regulation of blood salt levels by the kidneys to the desalination of water and the production of clean energy using potential osmotic power plants. However, despite its importance and over one hundred years of study, there is an ongoing confusion concerning the nature of the microscopic dynamics of the solvent particles in their transfer across the membrane. In this thesis the microscopic dynamical processes underlying osmotic pressure and concentration gradients are investigated using molecular dynamics (MD) simulations. I first present a new derivation for the local pressure that can be used for determining osmotic pressure gradients. Using this result, the steady-state osmotic pressure is studied in a minimal model for an osmotic system and the steady-state density gradients are explained using a simple mechanistic hopping model for the solvent particles. The simulation setup is then modified, allowing us to explore the timescales involved in the relaxation dynamics of the system in the period preceding the steady state. Further consideration is also given to the relative roles of diffusive and non-diffusive solvent transport in this period. Finally, in a novel modification to the classic osmosis experiment, the solute particles are driven out-of-equilibrium by the input of energy. The effect of this modification on the osmotic pressure and the osmotic ow is studied and we find that active solute particles can cause reverse osmosis to occur. The possibility of defining a new "osmotic effective temperature" is also considered and compared to the results of diffusive and kinetic temperatures..

  18. Mastering cognitive development theory in computer science education

    NASA Astrophysics Data System (ADS)

    Gluga, Richard; Kay, Judy; Lister, Raymond; Simon; Kleitman, Sabina

    2013-03-01

    To design an effective computer science curriculum, educators require a systematic method of classifying the difficulty level of learning activities and assessment tasks. This is important for curriculum design and implementation and for communication between educators. Different educators must be able to use the method consistently, so that classified activities and assessments are comparable across the subjects of a degree, and, ideally, comparable across institutions. One widespread approach to supporting this is to write learning objects in terms of Bloom's Taxonomy. This, or other such classifications, is likely to be more effective if educators can use them consistently, in the way experts would use them. To this end, we present the design and evaluation of our online interactive web-based tutorial system, which can be configured and used to offer training in different classification schemes. We report on results from three evaluations. First, 17 computer science educators complete a tutorial on using Bloom's Taxonomy to classify programming examination questions. Second, 20 computer science educators complete a Neo-Piagetian tutorial. Third evaluation was a comparison of inter-rater reliability scores of computer science educators classifying programming questions using Bloom's Taxonomy, before and after taking our tutorial. Based on the results from these evaluations, we discuss the effectiveness of our tutorial system design for teaching computer science educators how to systematically and consistently classify programming examination questions. We also discuss the suitability of Bloom's Taxonomy and Neo-Piagetian theory for achieving this goal. The Bloom's and Neo-Piagetian tutorials are made available as a community resource. The contributions of this paper are the following: the tutorial system for learning classification schemes for the purpose of coding the difficulty of computing learning materials; its evaluation; new insights into the consistency

  19. SC2IT: a cloud computing interface that makes computational science available to non-specialists

    NASA Astrophysics Data System (ADS)

    Jorissen, Kevin; Vila, Fernando; Rehr, John

    2012-10-01

    Computational work is a vital part of much scientific research. In materials science research in particular, theoretical models are usually needed to understand measurements. There is currently a double barrier that keeps a broad class of researchers from using state-of-the-art materials science (MS) codes: the software typically lacks user-friendliness, and the hardware requirements can demand a significant investment, e.g. the purchase of a Beowulf cluster. Scientific Cloud Computing (SCC) has the potential to breach this barrier and make computational science accessible to a wide class of non-specialists scientists. We present a platform, SC2IT, that enables seamless control of virtual compute clusters in the Amazon EC2 cloud and is designed to be embedded in user-friendly Java GUIs. Thus users can create powerful High-Performance Computing systems with preconfigured MS codes in the cloud with a single mouse click. We present applications of our SCC platform to the materials science codes FEFF9, WIEN2k, and MEEP-mpi. SC2IT and the paradigm described here are applicable to other fields of research beyond materials science, although the computational performance of Cloud Computing may vary with the characteristics of the calculations.

  20. Phase computations and phase models for discrete molecular oscillators

    PubMed Central

    2012-01-01

    Background Biochemical oscillators perform crucial functions in cells, e.g., they set up circadian clocks. The dynamical behavior of oscillators is best described and analyzed in terms of the scalar quantity, phase. A rigorous and useful definition for phase is based on the so-called isochrons of oscillators. Phase computation techniques for continuous oscillators that are based on isochrons have been used for characterizing the behavior of various types of oscillators under the influence of perturbations such as noise. Results In this article, we extend the applicability of these phase computation methods to biochemical oscillators as discrete molecular systems, upon the information obtained from a continuous-state approximation of such oscillators. In particular, we describe techniques for computing the instantaneous phase of discrete, molecular oscillators for stochastic simulation algorithm generated sample paths. We comment on the accuracies and derive certain measures for assessing the feasibilities of the proposed phase computation methods. Phase computation experiments on the sample paths of well-known biological oscillators validate our analyses. Conclusions The impact of noise that arises from the discrete and random nature of the mechanisms that make up molecular oscillators can be characterized based on the phase computation techniques proposed in this article. The concept of isochrons is the natural choice upon which the phase notion of oscillators can be founded. The isochron-theoretic phase computation methods that we propose can be applied to discrete molecular oscillators of any dimension, provided that the oscillatory behavior observed in discrete-state does not vanish in a continuous-state approximation. Analysis of the full versatility of phase noise phenomena in molecular oscillators will be possible if a proper phase model theory is developed, without resorting to such approximations. PMID:22687330

  1. Integrated Multiscale Modeling of Molecular Computing Devices

    SciTech Connect

    Gregory Beylkin

    2012-03-23

    Significant advances were made on all objectives of the research program. We have developed fast multiresolution methods for performing electronic structure calculations with emphasis on constructing efficient representations of functions and operators. We extended our approach to problems of scattering in solids, i.e. constructing fast algorithms for computing above the Fermi energy level. Part of the work was done in collaboration with Robert Harrison and George Fann at ORNL. Specific results (in part supported by this grant) are listed here and are described in greater detail. (1) We have implemented a fast algorithm to apply the Green's function for the free space (oscillatory) Helmholtz kernel. The algorithm maintains its speed and accuracy when the kernel is applied to functions with singularities. (2) We have developed a fast algorithm for applying periodic and quasi-periodic, oscillatory Green's functions and those with boundary conditions on simple domains. Importantly, the algorithm maintains its speed and accuracy when applied to functions with singularities. (3) We have developed a fast algorithm for obtaining and applying multiresolution representations of periodic and quasi-periodic Green's functions and Green's functions with boundary conditions on simple domains. (4) We have implemented modifications to improve the speed of adaptive multiresolution algorithms for applying operators which are represented via a Gaussian expansion. (5) We have constructed new nearly optimal quadratures for the sphere that are invariant under the icosahedral rotation group. (6) We obtained new results on approximation of functions by exponential sums and/or rational functions, one of the key methods that allows us to construct separated representations for Green's functions. (7) We developed a new fast and accurate reduction algorithm for obtaining optimal approximation of functions by exponential sums and/or their rational representations.

  2. Closing the race and gender gaps in computer science education

    NASA Astrophysics Data System (ADS)

    Robinson, John Henry

    Life in a technological society brings new paradigms and pressures to bear on education. These pressures are magnified for underrepresented students and must be addressed if they are to play a vital part in society. Educational pipelines need to be established to provide at risk students with the means and opportunity to succeed in science, technology, engineering, and mathematics (STEM) majors. STEM educational pipelines are programs consisting of components that seek to facilitate students' completion of a college degree by providing access to higher education, intervention, mentoring, support infrastructure, and programs that encourage academic success. Successes in the STEM professions mean that more educators, scientist, engineers, and researchers will be available to add diversity to the professions and to provide role models for future generations. The issues that the educational pipelines must address are improving at risk groups' perceptions and awareness of the math, science, and engineering professions. Additionally, the educational pipelines must provide intervention in math preparation, overcome gender and race socialization, and provide mentors and counseling to help students achieve better self perceptions and provide positive role models. This study was designed to explorer the underrepresentation of minorities and women in the computer science major at Rowan University through a multilayered action research methodology. The purpose of this research study was to define and understand the needs of underrepresented students in computer science, to examine current policies and enrollment data for Rowan University, to develop a historical profile of the Computer Science program from the standpoint of ethnicity and gender enrollment to ascertain trends in students' choice of computer science as a major, and an attempt to determine if raising awareness about computer science for incoming freshmen, and providing an alternate route into the computer science

  3. Computer Access and Computer Use for Science Performance of Racial and Linguistic Minority Students

    ERIC Educational Resources Information Center

    Chang, Mido; Kim, Sunha

    2009-01-01

    This study examined the effects of computer access and computer use on the science achievement of elementary school students, with focused attention on the effects for racial and linguistic minority students. The study used the Early Childhood Longitudinal Study (ECLS-K) database and conducted statistical analyses with proper weights and…

  4. Computer Card Games in Computer Science Education: A 10-Year Review

    ERIC Educational Resources Information Center

    Kordaki, Maria; Gousiou, Anthi

    2016-01-01

    This paper presents a 10-year review study that focuses on the investigation of the use of computer card games (CCGs) as learning tools in Computer Science (CS) Education. Specific search terms keyed into 10 large scientific electronic databases identified 24 papers referring to the use of CCGs for the learning of CS matters during the last…

  5. Computer Assisted Project-Based Instruction: The Effects on Science Achievement, Computer Achievement and Portfolio Assessment

    ERIC Educational Resources Information Center

    Erdogan, Yavuz; Dede, Dinçer

    2015-01-01

    The purpose of this study is to compare the effects of computer assisted project-based instruction on learners' achievement in a science and technology course, in a computer course and in portfolio development. With this aim in mind, a quasi-experimental design was used and a sample of 70 seventh grade secondary school students from Org. Esref…

  6. A Series of Molecular Dynamics and Homology Modeling Computer Labs for an Undergraduate Molecular Modeling Course

    ERIC Educational Resources Information Center

    Elmore, Donald E.; Guayasamin, Ryann C.; Kieffer, Madeleine E.

    2010-01-01

    As computational modeling plays an increasingly central role in biochemical research, it is important to provide students with exposure to common modeling methods in their undergraduate curriculum. This article describes a series of computer labs designed to introduce undergraduate students to energy minimization, molecular dynamics simulations,…

  7. Interactive visualization of Earth and Space Science computations

    NASA Technical Reports Server (NTRS)

    Hibbard, William L.; Paul, Brian E.; Santek, David A.; Dyer, Charles R.; Battaiola, Andre L.; Voidrot-Martinez, Marie-Francoise

    1994-01-01

    Computers have become essential tools for scientists simulating and observing nature. Simulations are formulated as mathematical models but are implemented as computer algorithms to simulate complex events. Observations are also analyzed and understood in terms of mathematical models, but the number of these observations usually dictates that we automate analyses with computer algorithms. In spite of their essential role, computers are also barriers to scientific understanding. Unlike hand calculations, automated computations are invisible and, because of the enormous numbers of individual operations in automated computations, the relation between an algorithm's input and output is often not intuitive. This problem is illustrated by the behavior of meteorologists responsible for forecasting weather. Even in this age of computers, many meteorologists manually plot weather observations on maps, then draw isolines of temperature, pressure, and other fields by hand (special pads of maps are printed for just this purpose). Similarly, radiologists use computers to collect medical data but are notoriously reluctant to apply image-processing algorithms to that data. To these scientists with life-and-death responsibilities, computer algorithms are black boxes that increase rather than reduce risk. The barrier between scientists and their computations can be bridged by techniques that make the internal workings of algorithms visible and that allow scientists to experiment with their computations. Here we describe two interactive systems developed at the University of Wisconsin-Madison Space Science and Engineering Center (SSEC) that provide these capabilities to Earth and space scientists.

  8. Supporting large-scale computational science

    SciTech Connect

    Musick, R., LLNL

    1998-02-19

    Business needs have driven the development of commercial database systems since their inception. As a result, there has been a strong focus on supporting many users, minimizing the potential corruption or loss of data, and maximizing performance metrics like transactions per second, or TPC-C and TPC-D results. It turns out that these optimizations have little to do with the needs of the scientific community, and in particular have little impact on improving the management and use of large-scale high-dimensional data. At the same time, there is an unanswered need in the scientific community for many of the benefits offered by a robust DBMS. For example, tying an ad-hoc query language such as SQL together with a visualization toolkit would be a powerful enhancement to current capabilities. Unfortunately, there has been little emphasis or discussion in the VLDB community on this mismatch over the last decade. The goal of the paper is to identify the specific issues that need to be resolved before large-scale scientific applications can make use of DBMS products. This topic is addressed in the context of an evaluation of commercial DBMS technology applied to the exploration of data generated by the Department of Energy`s Accelerated Strategic Computing Initiative (ASCI). The paper describes the data being generated for ASCI as well as current capabilities for interacting with and exploring this data. The attraction of applying standard DBMS technology to this domain is discussed, as well as the technical and business issues that currently make this an infeasible solution.

  9. Report on Computing and Networking in the Space Science Laboratory by the SSL Computer Committee

    NASA Technical Reports Server (NTRS)

    Gallagher, D. L. (Editor)

    1993-01-01

    The Space Science Laboratory (SSL) at Marshall Space Flight Center is a multiprogram facility. Scientific research is conducted in four discipline areas: earth science and applications, solar-terrestrial physics, astrophysics, and microgravity science and applications. Representatives from each of these discipline areas participate in a Laboratory computer requirements committee, which developed this document. The purpose is to establish and discuss Laboratory objectives for computing and networking in support of science. The purpose is also to lay the foundation for a collective, multiprogram approach to providing these services. Special recognition is given to the importance of the national and international efforts of our research communities toward the development of interoperable, network-based computer applications.

  10. Modelling, abstraction, and computation in systems biology: A view from computer science.

    PubMed

    Melham, Tom

    2013-04-01

    Systems biology is centrally engaged with computational modelling across multiple scales and at many levels of abstraction. Formal modelling, precise and formalised abstraction relationships, and computation also lie at the heart of computer science--and over the past decade a growing number of computer scientists have been bringing their discipline's core intellectual and computational tools to bear on biology in fascinating new ways. This paper explores some of the apparent points of contact between the two fields, in the context of a multi-disciplinary discussion on conceptual foundations of systems biology.

  11. Need Assessment of Computer Science and Engineering Graduates

    NASA Astrophysics Data System (ADS)

    Surakka, Sami; Malmi, Lauri

    2005-06-01

    This case study considered the syllabus of the first and second year studies in computer science. The aim of the study was to reveal which topics covered in the syllabi were really needed during the following years of study or in working life. The program that was assessed in the study was a Masters program in computer science and engineering at a university of technology in Finland. The necessity of different subjects for the advanced studies (years 3? ?5) and for working life was assessed using four content analyses: (a) the course catalog of the institution where this study was carried out, (b) employment reports that were attached to the applications for internship credits, (c) masters theses, and (d) job advertisements in a newspaper. The results of the study imply that the necessity of physics for the advanced study and work was very low compared to the extent to which it was studied. On the other hand, the necessity for mathematics was moderate, and it had remained quite steady during the period 1989? ?2002. The most necessary computer science topic was programming. Also telecommunications and networking was needed often, whereas theoretical computer science was needed quite rarely.

  12. A Placement Test for Computer Science: Design, Implementation, and Analysis

    ERIC Educational Resources Information Center

    Nugent, Gwen; Soh, Leen-Kiat; Samal, Ashok; Lang, Jeff

    2006-01-01

    An introductory CS1 course presents problems for educators and students due to students' diverse background in programming knowledge and exposure. Students who enroll in CS1 also have different expectations and motivations. Prompted by the curricular guidelines for undergraduate programmes in computer science released in 2001 by the ACM/IEEE, and…

  13. Promoting Technology-Assisted Active Learning in Computer Science Education

    ERIC Educational Resources Information Center

    Gao, Jinzhu; Hargis, Jace

    2010-01-01

    This paper describes specific active learning strategies for teaching computer science, integrating both instructional technologies and non-technology-based strategies shown to be effective in the literature. The theoretical learning components addressed include an intentional method to help students build metacognitive abilities, as well as…

  14. Empirical Foundation of Central Concepts for Computer Science Education

    ERIC Educational Resources Information Center

    Zendler, Andreas; Spannagel, Christian

    2008-01-01

    The design of computer science curricula should rely on central concepts of the discipline rather than on technical short-term developments. Several authors have proposed lists of basic concepts or fundamental ideas in the past. However, these catalogs were based on subjective decisions without any empirical support. This article describes the…

  15. A Methodological Review of Computer Science Education Research

    ERIC Educational Resources Information Center

    Randolph, Justus; Julnes, George; Sutinen, Erkki; Lehman, Steve

    2008-01-01

    Methodological reviews have been used successfully to identify research trends and improve research practice in a variety of academic fields. Although there have been three methodological reviews of the emerging field of computer science education research, they lacked reliability or generalizability. Therefore, because of the capacity for a…

  16. Integrating Data Management and Collaborative Sharing with Computational Science Processes

    SciTech Connect

    Kleese van Dam, Kerstin; Walker, Andrew M; James, Mark

    2012-01-18

    Structured Scientific Data Management - the management of storage, access, usage, lifecycle, content and meaning for scientific data - is not as commonly employed in computational science as it is in other fields of scientific endeavor. However, where it has been co-developed and integrated with the computational science research it has had a transformational influence on the scientific work. These infrastructures enabled not only new research previously impossible, but also helped to speed up the research process and improved the quality of the research output. Good data management systems are capable of facilitating effective scientific collaborations on a group, institutional, national or international level, through the easy sharing of resources and results. Today as computational science is becoming more data rich and collaborative, integrated scientific data management is becoming an essential tool for every computational science research and production environment. This chapter will describe the fundamental principles and components of a good data management system, provide real world examples of successful implementations and provides an outlook on future developments. We conclude with a short section on how to get started for those whose interest has been peaked by this chapter

  17. A Process Education Approach To Teaching Computer Science.

    ERIC Educational Resources Information Center

    Smith, Peter D.

    The driving force of process education is its focus on students'"learning to learn." This paper describes an approach to teaching computer science which includes classroom management; the adaptation of four different courses to follow the process education approach; successes achieved; and students' responses. The courses are conducted in closed…

  18. The Time-Sharing Computer In Introductory Earth Science.

    ERIC Educational Resources Information Center

    MacDonald, William D.; MacDonald, Geraldine E.

    Time-sharing computer-assisted instructional (CAI) programs employing the APL language are being used in support of introductory earth science laboratory exercises at the State University of New York at Binghamton. Three examples are sufficient to illustrate the variety of applications to which these programs are put. The BRACH program is used in…

  19. Introducing Computer Science to Educationally Disadvantaged High School Students

    ERIC Educational Resources Information Center

    Paz, Tamar; Levy, Dalit

    2005-01-01

    An approach to the teaching and learning of high school computer science (CS) to and by educationally disadvantaged students (EDS) is described, as well as the implementation of six pedagogical principles in two learning environments developed for Israeli schools. Following a brief description of the main characteristics of EDS classes and a…

  20. Mastering Cognitive Development Theory in Computer Science Education

    ERIC Educational Resources Information Center

    Gluga, Richard; Kay, Judy; Lister, Raymond; Kleitman, Simon; Kleitman, Sabina

    2013-01-01

    To design an effective computer science curriculum, educators require a systematic method of classifying the difficulty level of learning activities and assessment tasks. This is important for curriculum design and implementation and for communication between educators. Different educators must be able to use the method consistently, so that…

  1. Computational Toxicology - A State of the Science Mini Review

    EPA Science Inventory

    This mini-review is based on presentations and discussions at the International Science Forum on Computational Toxicology that was sponsored by the Office of Research and Development of the US Environmental Protection Agency and held in Research Triangle Park, NC on May 21-23, 20...

  2. A Social Construction Approach to Computer Science Education

    ERIC Educational Resources Information Center

    Machanick, Philip

    2007-01-01

    Computer science education research has mostly focused on cognitive approaches to learning. Cognitive approaches to understanding learning do not account for all the phenomena observed in teaching and learning. A number of apparently successful educational approaches, such as peer assessment, apprentice-based learning and action learning, have…

  3. Perceptions of Computer Science at a South African University

    ERIC Educational Resources Information Center

    Galpin, Vashti C.; Sanders, Ian D.

    2007-01-01

    First year students at the University of the Witwatersrand in Johannesburg, South Africa, were surveyed about their perceptions of Computer Science before and towards the end of their first year courses. The aim of this research was to investigate how the students' attitudes changed during these courses and to assess the impact of the innovative…

  4. Computer Networking Strategies for Building Collaboration among Science Educators.

    ERIC Educational Resources Information Center

    Aust, Ronald

    The development and dissemination of science materials can be associated with technical delivery systems such as the Unified Network for Informatics in Teacher Education (UNITE). The UNITE project was designed to investigate ways for using computer networking to improve communications and collaboration among university schools of education and…

  5. Supporting Students' Learning in the Domain of Computer Science

    ERIC Educational Resources Information Center

    Gasparinatou, Alexandra; Grigoriadou, Maria

    2011-01-01

    Previous studies have shown that students with low knowledge understand and learn better from more cohesive texts, whereas high-knowledge students have been shown to learn better from texts of lower cohesion. This study examines whether high-knowledge readers in computer science benefit from a text of low cohesion. Undergraduate students (n = 65)…

  6. COMPUTATIONAL SCIENCE AT BROOKHAVEN NATIONAL LABORATORY: THREE SELECTED TOPICS.

    SciTech Connect

    DAVENPORT,J.W.DENG,Y.GLIMM,J.SAMULYAK,R.

    2003-09-15

    We present an overview of computational science at Brookhaven National Laboratory (BNL), with selections from three areas: fluids, nanoscience, and biology. The work at BNL in each of these areas is itself very broad, and we select a few topics for presentation within each of them.

  7. An Introduction to Computer Assisted Analysis in the Biological Sciences.

    ERIC Educational Resources Information Center

    Banaugh, R. P.

    This set of notes is designed to introduce the student to the development and use of computer-based models, and to analyze quantitative phenomena in the life sciences. Only BASIC programming language is used. The ten chapter titles are: The Growth of a Single Species; The Association of Two Species; Parameter Determination; Automated Parameter…

  8. Using Visual Feedback and Model Programs in Introductory Computer Science.

    ERIC Educational Resources Information Center

    Brown, Cynthia; And Others

    1992-01-01

    A teaching method for introductory computer science based on visualization and using extensive amounts of software is explained. Visualization is used to integrate other student activities, including reading algorithm and data structure descriptions, studying code for model programs and toolkits, designing software components, and building or…

  9. Computer-Based Imaginary Sciences and Research on Concept Acquisition.

    ERIC Educational Resources Information Center

    Allen, Brockenbrough S.

    To control for interactions in learning research due to subjects' prior knowledge of the instructional material presented, an imaginary curriculum was presented with a computer assisted technique based on Carl Berieter's imaginary science of Xenograde systems. The curriculum consisted of a classification system for ten conceptual classes of…

  10. NNS computing facility manual P-17 Neutron and Nuclear Science

    SciTech Connect

    Hoeberling, M.; Nelson, R.O.

    1993-11-01

    This document describes basic policies and provides information and examples on using the computing resources provided by P-17, the Neutron and Nuclear Science (NNS) group. Information on user accounts, getting help, network access, electronic mail, disk drives, tape drives, printers, batch processing software, XSYS hints, PC networking hints, and Mac networking hints is given.

  11. Are Computer Science Students Ready for the Real World.

    ERIC Educational Resources Information Center

    Elliot, Noreen

    The typical undergraduate program in computer science includes an introduction to hardware and operating systems, file processing and database organization, data communication and networking, and programming. However, many graduates may lack the ability to integrate the concepts "learned" into a skill set and pattern of approaching problems that…

  12. Abstraction to Implementation: A Two Stage Introduction to Computer Science.

    ERIC Educational Resources Information Center

    Wolz, Ursula; Conjura, Edward

    A three-semester core curriculum for undergraduate computer science is proposed and described. Both functional and imperative programming styles are taught. The curriculum particularly addresses the problem of effectively presenting both abstraction and implementation. Two courses in the first semester emphasize abstraction. The next courses…

  13. Enhancing Computer Science Education with a Wireless Intelligent Simulation Environment

    ERIC Educational Resources Information Center

    Cook, Diane J.; Huber, Manfred; Yerraballi, Ramesh; Holder, Lawrence B.

    2004-01-01

    The goal of this project is to develop a unique simulation environment that can be used to increase students' interest and expertise in Computer Science curriculum. Hands-on experience with physical or simulated equipment is an essential ingredient for learning, but many approaches to training develop a separate piece of equipment or software for…

  14. Mathematics and Computer Science: Exploring a Symbiotic Relationship

    ERIC Educational Resources Information Center

    Bravaco, Ralph; Simonson, Shai

    2004-01-01

    This paper describes a "learning community" designed for sophomore computer science majors who are simultaneously studying discrete mathematics. The learning community consists of three courses: Discrete Mathematics, Data Structures and an Integrative Seminar/Lab. The seminar functions as a link that integrates the two disciplines. Participation…

  15. Databases for Computer Science and Electronics: COMPENDEX, ELCOM, and INSPEC.

    ERIC Educational Resources Information Center

    Marsden, Tom; Laub, Barbara

    1981-01-01

    Describes the selection policies, subject access, search aids, indexing, coverage, and currency of three online databases in the fields of electronics and computer science: COMPENDEX, ELCOM, and INSPEC. Sample searches are displayed for each database. A bibliography cites five references. (FM)

  16. Experiences of Using Automated Assessment in Computer Science Courses

    ERIC Educational Resources Information Center

    English, John; English, Tammy

    2015-01-01

    In this paper we discuss the use of automated assessment in a variety of computer science courses that have been taught at Israel Academic College by the authors. The course assignments were assessed entirely automatically using Checkpoint, a web-based automated assessment framework. The assignments all used free-text questions (where the students…

  17. Imprinting Community College Computer Science Education with Software Engineering Principles

    NASA Astrophysics Data System (ADS)

    Hundley, Jacqueline Holliday

    Although the two-year curriculum guide includes coverage of all eight software engineering core topics, the computer science courses taught in Alabama community colleges limit student exposure to the programming, or coding, phase of the software development lifecycle and offer little experience in requirements analysis, design, testing, and maintenance. We proposed that some software engineering principles can be incorporated into the introductory-level of the computer science curriculum. Our vision is to give community college students a broader exposure to the software development lifecycle. For those students who plan to transfer to a baccalaureate program subsequent to their community college education, our vision is to prepare them sufficiently to move seamlessly into mainstream computer science and software engineering degrees. For those students who plan to move from the community college to a programming career, our vision is to equip them with the foundational knowledge and skills required by the software industry. To accomplish our goals, we developed curriculum modules for teaching seven of the software engineering knowledge areas within current computer science introductory-level courses. Each module was designed to be self-supported with suggested learning objectives, teaching outline, software tool support, teaching activities, and other material to assist the instructor in using it.

  18. Experiences of Computer Science Curriculum Design: A Phenomenological Study

    ERIC Educational Resources Information Center

    Sloan, Arthur; Bowe, Brian

    2015-01-01

    This paper presents a qualitative study of 12 computer science lecturers' experiences of curriculum design of several degree programmes during a time of transition from year-long to semesterised courses, due to institutional policy change. The background to the study is outlined, as are the reasons for choosing the research methodology. The main…

  19. Restart: The Resurgence of Computer Science in UK Schools

    ERIC Educational Resources Information Center

    Brown, Neil C. C.; Sentance, Sue; Crick, Tom; Humphreys, Simon

    2014-01-01

    Computer science in UK schools is undergoing a remarkable transformation. While the changes are not consistent across each of the four devolved nations of the UK (England, Scotland, Wales and Northern Ireland), there are developments in each that are moving the subject to become mandatory for all pupils from age 5 onwards. In this article, we…

  20. Towards a Competency Model for Teaching Computer Science

    ERIC Educational Resources Information Center

    Bender, Elena; Hubwieser, Peter; Schaper, Niclas; Margaritis, Melanie; Berges, Marc; Ohrndorf, Laura; Magenheim, Johannes; Schubert, Sigrid

    2015-01-01

    To address the special challenges of teaching computer science, adequate development of teachers' competencies during their education is extremely important. In particular, pedagogical content knowledge and teachers' beliefs and motivational orientations play an important role in effective teaching. This research field has been sparsely…

  1. Imprinting Community College Computer Science Education with Software Engineering Principles

    ERIC Educational Resources Information Center

    Hundley, Jacqueline Holliday

    2012-01-01

    Although the two-year curriculum guide includes coverage of all eight software engineering core topics, the computer science courses taught in Alabama community colleges limit student exposure to the programming, or coding, phase of the software development lifecycle and offer little experience in requirements analysis, design, testing, and…

  2. A Survey of Computer Science Capstone Course Literature

    ERIC Educational Resources Information Center

    Dugan, Robert F., Jr.

    2011-01-01

    In this article, we surveyed literature related to undergraduate computer science capstone courses. The survey was organized around course and project issues. Course issues included: course models, learning theories, course goals, course topics, student evaluation, and course evaluation. Project issues included: software process models, software…

  3. Results of a Research Evaluating Quality of Computer Science Education

    ERIC Educational Resources Information Center

    Záhorec, Ján; Hašková, Alena; Munk, Michal

    2012-01-01

    The paper presents the results of an international research on a comparative assessment of the current status of computer science education at the secondary level (ISCED 3A) in Slovakia, the Czech Republic, and Belgium. Evaluation was carried out based on 14 specific factors gauging the students' point of view. The authors present qualitative…

  4. Research in mathematics and computer science, March 1, 1991--September 30, 1992

    SciTech Connect

    Pieper, G.W.

    1992-10-01

    This report discusses the following topics in mathematics and computer science at Argonne National Laboratory: Harnessing the Power; Modeling Piezoelectric Crystals; A Two-Way Street; The Challenge Is On; A True Molecular Engineering Capability; CHAMMPions Attack Climate Issues; Studying Vortex Dynamics; Studying Vortex Structure; Providing Reliable and Fast Derivatives; Automating Reasoning for Scientific Problem Solving; Optimization and Mathematical Programming; Scalable Algorithms for Linear Algebra; Reliable Core Software; Computing Phylogenetic Trees; Managing Life-Critical Systems; Interacting with Data through Visualization; New Tools for New Technologies.

  5. The Computer Simulation of Liquids by Molecular Dynamics.

    ERIC Educational Resources Information Center

    Smith, W.

    1987-01-01

    Proposes a mathematical computer model for the behavior of liquids using the classical dynamic principles of Sir Isaac Newton and the molecular dynamics method invented by other scientists. Concludes that other applications will be successful using supercomputers to go beyond simple Newtonian physics. (CW)

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

    SciTech Connect

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

    2005-01-11

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

  7. [Activities of Research Institute for Advanced Computer Science

    NASA Technical Reports Server (NTRS)

    Gross, Anthony R. (Technical Monitor); Leiner, Barry M.

    2001-01-01

    The Research Institute for Advanced Computer Science (RIACS) carries out basic research and technology development in computer science, in support of the National Aeronautics and Space Administrations missions. RIACS is located at the NASA Ames Research Center, Moffett Field, California. RIACS research focuses on the three cornerstones of IT research necessary to meet the future challenges of NASA missions: 1. Automated Reasoning for Autonomous Systems Techniques are being developed enabling spacecraft that will be self-guiding and self-correcting to the extent that they will require little or no human intervention. Such craft will be equipped to independently solve problems as they arise, and fulfill their missions with minimum direction from Earth. 2. Human-Centered Computing Many NASA missions require synergy between humans and computers, with sophisticated computational aids amplifying human cognitive and perceptual abilities. 3. High Performance Computing and Networking Advances in the performance of computing and networking continue to have major impact on a variety of NASA endeavors, ranging from modeling and simulation to analysis of large scientific datasets to collaborative engineering, planning and execution. In addition, RIACS collaborates with NASA scientists to apply IT research to a variety of NASA application domains. RIACS also engages in other activities, such as workshops, seminars, visiting scientist programs and student summer programs, designed to encourage and facilitate collaboration between the university and NASA IT research communities.

  8. Activities of the Research Institute for Advanced Computer Science

    NASA Technical Reports Server (NTRS)

    Oliger, Joseph

    1994-01-01

    The Research Institute for Advanced Computer Science (RIACS) was established by the Universities Space Research Association (USRA) at the NASA Ames Research Center (ARC) on June 6, 1983. RIACS is privately operated by USRA, a consortium of universities with research programs in the aerospace sciences, under contract with NASA. The primary mission of RIACS is to provide research and expertise in computer science and scientific computing to support the scientific missions of NASA ARC. The research carried out at RIACS must change its emphasis from year to year in response to NASA ARC's changing needs and technological opportunities. Research at RIACS is currently being done in the following areas: (1) parallel computing; (2) advanced methods for scientific computing; (3) high performance networks; and (4) learning systems. RIACS technical reports are usually preprints of manuscripts that have been submitted to research journals or conference proceedings. A list of these reports for the period January 1, 1994 through December 31, 1994 is in the Reports and Abstracts section of this report.

  9. Large-scale temporal analysis of computer and information science

    NASA Astrophysics Data System (ADS)

    Soos, Sandor; Kampis, George; Gulyás, László

    2013-09-01

    The main aim of the project reported in this paper was twofold. One of the primary goals was to produce an extensive source of network data for bibliometric analyses of field dynamics in the case of Computer and Information Science. To this end, we rendered the raw material of the DBLP computer and infoscience bibliography into a comprehensive collection of dynamic network data, promptly available for further statistical analysis. The other goal was to demonstrate the value of our data source via its use in mapping Computer and Information Science (CIS). An analysis of the evolution of CIS was performed in terms of collaboration (co-authorship) network dynamics. Dynamic network analysis covered three quarters of the XX. century (76 years, from 1936 to date). Network evolution was described both at the macro- and the mezo level (in terms of community characteristics). Results show that the development of CIS followed what appears to be a universal pattern of growing into a "mature" discipline.

  10. Challenges and opportunities of cloud computing for atmospheric sciences

    NASA Astrophysics Data System (ADS)

    Pérez Montes, Diego A.; Añel, Juan A.; Pena, Tomás F.; Wallom, David C. H.

    2016-04-01

    Cloud computing is an emerging technological solution widely used in many fields. Initially developed as a flexible way of managing peak demand it has began to make its way in scientific research. One of the greatest advantages of cloud computing for scientific research is independence of having access to a large cyberinfrastructure to fund or perform a research project. Cloud computing can avoid maintenance expenses for large supercomputers and has the potential to 'democratize' the access to high-performance computing, giving flexibility to funding bodies for allocating budgets for the computational costs associated with a project. Two of the most challenging problems in atmospheric sciences are computational cost and uncertainty in meteorological forecasting and climate projections. Both problems are closely related. Usually uncertainty can be reduced with the availability of computational resources to better reproduce a phenomenon or to perform a larger number of experiments. Here we expose results of the application of cloud computing resources for climate modeling using cloud computing infrastructures of three major vendors and two climate models. We show how the cloud infrastructure compares in performance to traditional supercomputers and how it provides the capability to complete experiments in shorter periods of time. The monetary cost associated is also analyzed. Finally we discuss the future potential of this technology for meteorological and climatological applications, both from the point of view of operational use and research.

  11. Enduring Influence of Stereotypical Computer Science Role Models on Women's Academic Aspirations

    ERIC Educational Resources Information Center

    Cheryan, Sapna; Drury, Benjamin J.; Vichayapai, Marissa

    2013-01-01

    The current work examines whether a brief exposure to a computer science role model who fits stereotypes of computer scientists has a lasting influence on women's interest in the field. One-hundred undergraduate women who were not computer science majors met a female or male peer role model who embodied computer science stereotypes in appearance…

  12. Molecular machines - a new dimension of biological sciences.

    PubMed

    Głogocka, Daria; Przybyło, Magdalena; Langner, Marek

    2015-06-01

    Biological systems are characterized by directional and precisely controlled flow of matter and information along with the maintenance of their structural patterns. This is possible thanks to sequential transformations of information, energy and structure carried out by molecular machines. The new perception of biological systems, including their mechanical aspects, requires the implementation of tools and approaches previously developed for engineering sciences. In this review paper, a biological system is presented in a new perspective as an ensemble of coordinated molecular devices functioning in the limited space confined by the biological membrane. The working of a molecular machine is presented using the example of F0F1 ATPase, and the general conditions necessary for the coordination of a large number of functional units are described.

  13. A hierarchical method for molecular docking using cloud computing.

    PubMed

    Kang, Ling; Guo, Quan; Wang, Xicheng

    2012-11-01

    Discovering small molecules that interact with protein targets will be a key part of future drug discovery efforts. Molecular docking of drug-like molecules is likely to be valuable in this field; however, the great number of such molecules makes the potential size of this task enormous. In this paper, a method to screen small molecular databases using cloud computing is proposed. This method is called the hierarchical method for molecular docking and can be completed in a relatively short period of time. In this method, the optimization of molecular docking is divided into two subproblems based on the different effects on the protein-ligand interaction energy. An adaptive genetic algorithm is developed to solve the optimization problem and a new docking program (FlexGAsDock) based on the hierarchical docking method has been developed. The implementation of docking on a cloud computing platform is then discussed. The docking results show that this method can be conveniently used for the efficient molecular design of drugs.

  14. Computation of Free Molecular Flow in Nuclear Materials

    SciTech Connect

    Casella, Andrew M.; Loyalka, Sudarsham K.; Hanson, Brady D.

    2009-11-11

    Generally the transport of gases and vapors in nuclear materials is adequately described by the diffusion equation with an effective diffusion coefficient. There are instances however, such as transport through porous or cracked media (nuclear fuels, cladding and coating materials, fuel-cladding gap, graphite, rocks, soil) where the diffusion description has limitations. In general, molecular transport is governed by intermolecular forces and collisions (interactions between multiple gas/vapor molecules) and by molecule-surface interactions. However, if nano-scale pathways exist within these materials, as has been suggested, then molecular transport can be characterized as being in the free-molecular flow regime where intermolecular interactions can be ignored and flow is determined entirely by molecule-surface collisions. Our purpose in this investigation is to focus on free molecular transport in fine capillaries of a range of shapes and to explore the effect of geometry on this transport. We have employed Monte Carlo techniques in our calculations, and for simple geometries we have benchmarked our results against some analytical and previously available results. We have used Mathematica® which has exceptional built-in symbolic and graphical capabilities, permitting easy handling of the complicated geometries and good visualization of the results. Our computations provide insights into the role of geometry in molecular transport in nuclear materials with narrow pathways for flows, and also will be useful in guiding computations that include intermolecular collisions and more realistic gas-surface collision operators.

  15. A hierarchical method for molecular docking using cloud computing.

    PubMed

    Kang, Ling; Guo, Quan; Wang, Xicheng

    2012-11-01

    Discovering small molecules that interact with protein targets will be a key part of future drug discovery efforts. Molecular docking of drug-like molecules is likely to be valuable in this field; however, the great number of such molecules makes the potential size of this task enormous. In this paper, a method to screen small molecular databases using cloud computing is proposed. This method is called the hierarchical method for molecular docking and can be completed in a relatively short period of time. In this method, the optimization of molecular docking is divided into two subproblems based on the different effects on the protein-ligand interaction energy. An adaptive genetic algorithm is developed to solve the optimization problem and a new docking program (FlexGAsDock) based on the hierarchical docking method has been developed. The implementation of docking on a cloud computing platform is then discussed. The docking results show that this method can be conveniently used for the efficient molecular design of drugs. PMID:23017886

  16. Issues in undergraduate education in computational science and high performance computing

    SciTech Connect

    Marchioro, T.L. II; Martin, D.

    1994-12-31

    The ever increasing need for mathematical and computational literacy within their society and among members of the work force has generated enormous pressure to revise and improve the teaching of related subjects throughout the curriculum, particularly at the undergraduate level. The Calculus Reform movement is perhaps the best known example of an organized initiative in this regard. The UCES (Undergraduate Computational Engineering and Science) project, an effort funded by the Department of Energy and administered through the Ames Laboratory, is sponsoring an informal and open discussion of the salient issues confronting efforts to improve and expand the teaching of computational science as a problem oriented, interdisciplinary approach to scientific investigation. Although the format is open, the authors hope to consider pertinent questions such as: (1) How can faculty and research scientists obtain the recognition necessary to further excellence in teaching the mathematical and computational sciences? (2) What sort of educational resources--both hardware and software--are needed to teach computational science at the undergraduate level? Are traditional procedural languages sufficient? Are PCs enough? Are massively parallel platforms needed? (3) How can electronic educational materials be distributed in an efficient way? Can they be made interactive in nature? How should such materials be tied to the World Wide Web and the growing ``Information Superhighway``?

  17. Facilitating NASA Earth Science Data Processing Using Nebula Cloud Computing

    NASA Astrophysics Data System (ADS)

    Chen, A.; Pham, L.; Kempler, S.; Theobald, M.; Esfandiari, A.; Campino, J.; Vollmer, B.; Lynnes, C.

    2011-12-01

    Cloud Computing technology has been used to offer high-performance and low-cost computing and storage resources for both scientific problems and business services. Several cloud computing services have been implemented in the commercial arena, e.g. Amazon's EC2 & S3, Microsoft's Azure, and Google App Engine. There are also some research and application programs being launched in academia and governments to utilize Cloud Computing. NASA launched the Nebula Cloud Computing platform in 2008, which is an Infrastructure as a Service (IaaS) to deliver on-demand distributed virtual computers. Nebula users can receive required computing resources as a fully outsourced service. NASA Goddard Earth Science Data and Information Service Center (GES DISC) migrated several GES DISC's applications to the Nebula as a proof of concept, including: a) The Simple, Scalable, Script-based Science Processor for Measurements (S4PM) for processing scientific data; b) the Atmospheric Infrared Sounder (AIRS) data process workflow for processing AIRS raw data; and c) the GES-DISC Interactive Online Visualization ANd aNalysis Infrastructure (GIOVANNI) for online access to, analysis, and visualization of Earth science data. This work aims to evaluate the practicability and adaptability of the Nebula. The initial work focused on the AIRS data process workflow to evaluate the Nebula. The AIRS data process workflow consists of a series of algorithms being used to process raw AIRS level 0 data and output AIRS level 2 geophysical retrievals. Migrating the entire workflow to the Nebula platform is challenging, but practicable. After installing several supporting libraries and the processing code itself, the workflow is able to process AIRS data in a similar fashion to its current (non-cloud) configuration. We compared the performance of processing 2 days of AIRS level 0 data through level 2 using a Nebula virtual computer and a local Linux computer. The result shows that Nebula has significantly

  18. Citizen Science Practices for Computational Social Science Research: The Conceptualization of Pop-Up Experiments

    NASA Astrophysics Data System (ADS)

    Sagarra, Oleguer; Gutierrez-Roig, Mario; Bonhoure, Isabelle; Perelló, Josep

    2015-12-01

    Under the name of Citizen Science, many innovative practices in which volunteers partner up with scientists to pose and answer real-world questions are growing rapidly worldwide. Citizen Science can furnish ready-made solutions with citizens playing an active role. However, this framework is still far from being well established as a standard tool for computational social science research. Here, we present our experience in bridging gap between computational social science and the philosophy underlying Citizen Science, which in our case has taken the form of what we call ``pop-up experiments." These are non-permanent, highly participatory collective experiments which blend features developed by big data methodologies and behavioural experimental protocols with the ideals of Citizen Science. The main issues to take into account whenever planning experiments of this type are classified, discussed and grouped into three categories: infrastructure, public engagement, and the knowledge return for citizens. We explain the solutions we have implemented, providing practical examples grounded in our own experience in an urban context (Barcelona, Spain). Our aim here is that this work will serve as a guideline for groups willing to adopt and expand such in-vivo practices and we hope it opens up the debate regarding the possibilities (and also the limitations) that the Citizen Science framework can offer the study of social phenomena.

  19. Complex network problems in physics, computer science and biology

    NASA Astrophysics Data System (ADS)

    Cojocaru, Radu Ionut

    There is a close relation between physics and mathematics and the exchange of ideas between these two sciences are well established. However until few years ago there was no such a close relation between physics and computer science. Even more, only recently biologists started to use methods and tools from statistical physics in order to study the behavior of complex system. In this thesis we concentrate on applying and analyzing several methods borrowed from computer science to biology and also we use methods from statistical physics in solving hard problems from computer science. In recent years physicists have been interested in studying the behavior of complex networks. Physics is an experimental science in which theoretical predictions are compared to experiments. In this definition, the term prediction plays a very important role: although the system is complex, it is still possible to get predictions for its behavior, but these predictions are of a probabilistic nature. Spin glasses, lattice gases or the Potts model are a few examples of complex systems in physics. Spin glasses and many frustrated antiferromagnets map exactly to computer science problems in the NP-hard class defined in Chapter 1. In Chapter 1 we discuss a common result from artificial intelligence (AI) which shows that there are some problems which are NP-complete, with the implication that these problems are difficult to solve. We introduce a few well known hard problems from computer science (Satisfiability, Coloring, Vertex Cover together with Maximum Independent Set and Number Partitioning) and then discuss their mapping to problems from physics. In Chapter 2 we provide a short review of combinatorial optimization algorithms and their applications to ground state problems in disordered systems. We discuss the cavity method initially developed for studying the Sherrington-Kirkpatrick model of spin glasses. We extend this model to the study of a specific case of spin glass on the Bethe

  20. Open-ended approaches to science assessment using computers

    NASA Astrophysics Data System (ADS)

    Singley, Mark K.; Taft, Hessy L.

    1995-03-01

    We discuss the potential role of technology in evaluating learning outcomes in large-scale, widespread science assessments of the kind typically done at ETS, such as the GRE, or the College Board SAT II Subject Tests. We describe the current state-of-the-art in this area, as well as briefly outline the history of technology in large-scale science assessment and ponder possibilities for the future. We present examples from our own work in the domain of chemistry, in which we are designing problem solving interfaces and scoring programs for stoichiometric and other kinds of quantitative problem solving. We also present a new scientific reasoning item type that we are prototyping on the computer. It is our view that the technological infrastructure for large-scale constructed response science assessment is well on its way to being available, although many technical and practical hurdles remain.

  1. Student Engagement in a Computer Rich Science Classroom

    NASA Astrophysics Data System (ADS)

    Hunter, Jeffrey C.

    The purpose of this study was to examine the student lived experience when using computers in a rural science classroom. The overarching question the project sought to examine was: How do rural students relate to computers as a learning tool in comparison to a traditional science classroom? Participant data were collected using a pre-study survey, Experience Sampling during class and post-study interviews. Students want to use computers in their classrooms. Students shared that they overwhelmingly (75%) preferred a computer rich classroom to a traditional classroom (25%). Students reported a higher level of engagement in classes that use technology/computers (83%) versus those that do not use computers (17%). A computer rich classroom increased student control and motivation as reflected by a participant who shared; "by using computers I was more motivated to get the work done" (Maggie, April 25, 2014, survey). The researcher explored a rural school environment. Rural populations represent a large number of students and appear to be underrepresented in current research. The participants, tenth grade Biology students, were sampled in a traditional teacher led class without computers for one week followed by a week using computers daily. Data supported that there is a new gap that separates students, a device divide. This divide separates those who have access to devices that are robust enough to do high level class work from those who do not. Although cellular phones have reduced the number of students who cannot access the Internet, they may have created a false feeling that access to a computer is no longer necessary at home. As this study shows, although most students have Internet access, fewer have access to a device that enables them to complete rigorous class work at home. Participants received little or no training at school in proper, safe use of a computer and the Internet. It is clear that the majorities of students are self-taught or receive guidance

  2. Vector Field Visual Data Analysis Technologies for Petascale Computational Science

    SciTech Connect

    Garth, Christoph; Deines, Eduard; Joy, Kenneth I.; Bethel, E. Wes; Childs, Hank; Weber, Gunther; Ahern, Sean; Pugmire, Dave; Sanderson, Allen; Johnson, Chris

    2009-11-13

    State-of-the-art computational science simulations generate large-scale vector field data sets. Visualization and analysis is a key aspect of obtaining insight into these data sets and represents an important challenge. This article discusses possibilities and challenges of modern vector field visualization and focuses on methods and techniques developed in the SciDAC Visualization and Analytics Center for Enabling Technologies (VACET) and deployed in the open-source visualization tool, VisIt.

  3. Physics/computer science. Passing messages between disciplines.

    PubMed

    Mézard, Marc

    2003-09-19

    Problems in computer science, such as error correction in information transfer and "satisfiability" in optimization, show phase transitions familiar from solid-state physics. In his Perspective, Mézard explains how recent advances in these three fields originate in similar "message passing" procedures. The exchange of elaborate messages between different variables and constraints, used in the study of phase transitions in physical systems, helps to make error correction and satisfiability codes more efficient.

  4. Computational Science: A Research Methodology for the 21st Century

    NASA Astrophysics Data System (ADS)

    Orbach, Raymond L.

    2004-03-01

    Computational simulation - a means of scientific discovery that employs computer systems to simulate a physical system according to laws derived from theory and experiment - has attained peer status with theory and experiment. Important advances in basic science are accomplished by a new "sociology" for ultrascale scientific computing capability (USSCC), a fusion of sustained advances in scientific models, mathematical algorithms, computer architecture, and scientific software engineering. Expansion of current capabilities by factors of 100 - 1000 open up new vistas for scientific discovery: long term climatic variability and change, macroscopic material design from correlated behavior at the nanoscale, design and optimization of magnetic confinement fusion reactors, strong interactions on a computational lattice through quantum chromodynamics, and stellar explosions and element production. The "virtual prototype," made possible by this expansion, can markedly reduce time-to-market for industrial applications such as jet engines and safer, more fuel efficient cleaner cars. In order to develop USSCC, the National Energy Research Scientific Computing Center (NERSC) announced the competition "Innovative and Novel Computational Impact on Theory and Experiment" (INCITE), with no requirement for current DOE sponsorship. Fifty nine proposals for grand challenge scientific problems were submitted for a small number of awards. The successful grants, and their preliminary progress, will be described.

  5. Computational approaches to detect allosteric pathways in transmembrane molecular machines.

    PubMed

    Stolzenberg, Sebastian; Michino, Mayako; LeVine, Michael V; Weinstein, Harel; Shi, Lei

    2016-07-01

    Many of the functions of transmembrane proteins involved in signal processing and transduction across the cell membrane are determined by allosteric couplings that propagate the functional effects well beyond the original site of activation. Data gathered from breakthroughs in biochemistry, crystallography, and single molecule fluorescence have established a rich basis of information for the study of molecular mechanisms in the allosteric couplings of such transmembrane proteins. The mechanistic details of these couplings, many of which have therapeutic implications, however, have only become accessible in synergy with molecular modeling and simulations. Here, we review some recent computational approaches that analyze allosteric coupling networks (ACNs) in transmembrane proteins, and in particular the recently developed Protein Interaction Analyzer (PIA) designed to study ACNs in the structural ensembles sampled by molecular dynamics simulations. The power of these computational approaches in interrogating the functional mechanisms of transmembrane proteins is illustrated with selected examples of recent experimental and computational studies pursued synergistically in the investigation of secondary active transporters and GPCRs. This article is part of a Special Issue entitled: Membrane Proteins edited by J.C. Gumbart and Sergei Noskov.

  6. Molecular Computing And The Chemical Elements Of Logic

    NASA Astrophysics Data System (ADS)

    Carter, Forrest L.

    1986-02-01

    Future developments in molecular electronicsi-b not only offer the possibility of high density archival memories, 1015 to 1018 gates/cc, but also new routes to fabrication of high levels of parallel processors (> 106) and hence to new computer architectures. A central theme of molecular electronics is that information can be stored as conformational changes in chemical moieties or functional groups. Further, these functional units are chosen or designed so that their structure facilitates the storage of information via reversible conformational changes, either in bond distances or in bond angles, or both. In exploring possible switching and information storage mechanisms at the molecular-size level, it has become apparent that there are many analogues or alternatives possible for any logical function which might be desired. It is even more exciting to realize that some structural chemical units or configurations offer completely new functional or logical capabilities. The example offered below is the molecular analogue of the CASE statement in PASCAL (proposed by an NRL summer student employee7). As suggested in the title, one of the purposes of this article is to enhance the appreciation of the universality of the 'chemical' or 'molecular' systems to express logical functions. The literature on molecular electronic concepts is growing and some reviews are available1-4. Two Molecular Electronic Device (MED) workshops5-6 have been held in Washington, D.C. (1981 and 1983) and an International Symposium on Bioelectric and Molecular Electronic Devices 8 was held in Tokyo, 20-21 November 1985. Beyond the strong interest current in Japan9, interest is also developing in England and Soviet block11.

  7. Combining the GRID with Cloud for Earth Science Computing

    NASA Astrophysics Data System (ADS)

    Mishin, Dmitry; Levchenko, Oleg; Groudnev, Andrei; Zhizhin, Mikhail

    2010-05-01

    Cloud computing is a new economic model of using large cluster computing resources which were earlier managed by GRID. Reusing existing GRID infrastructure gives an opportunity to combine the Cloud and GRID technologies on the same hardware and to provide GRID users with functionality for running high performance computing tasks inside virtual machines. In this case Cloud works "above" GRID, sharing computing power and utilizing unused processor time. We manage virtual machines with Eucalyptus elastic cloud and we use Torque system from gLite infrastructure for spreading Cloud jobs in GRID computing nodes to scale the parallel computing tasks on virtual machines created by elastic cloud. For this purpose we have added new types of tasks to the standard GRID task list: to run a virtual node and to run a job on a virtual node. This gives a possibility to seamlessly upscale the Cloud with the new tasks when needed and to shrink it when the tasks are completed. Using GRID components for managing the size of a virtual cloud simplifies building the billing system to charge the Cloud users for the processor time, disk space and outer traffic consumed. A list of Earth Science computing problems that can be solved by using the elastic Cloud include repetitive tasks of downloading, converting and storing in a database of large arrays of data (e.g. weather forecast); creating a pyramid of lower resolution images from a very large one for fast distributed browsing; processing and analyzing the large distributed amounts of data by running Earth Science numerical models.

  8. Molecular interactions and crystal packing in nematogen: Computational thermodynamic approach

    NASA Astrophysics Data System (ADS)

    Lakshmi Praveen, P.; Ojha, Durga P.

    2011-10-01

    A computational thermodynamic approach of molecular interactions in a nematogen p-n-alkyl benzoic acid ( nBAC) molecule with an alkyl group butyl (4BAC) has been carried out with respect to translational and orientational motion. The atomic net charge and dipole moment at each atomic center were evaluated using the complete neglect differential overlap (CNDO/2) method. The modified Rayleigh-Schrödinger perturbation theory along with multicentered-multipole expansion method were employed to evaluate long-range intermolecular interactions, while a 6-exp potential function was assumed for short-range interactions. Various possible geometrical arrangements of molecular pairs with regard to different energy components were considered, and the energetically favorable configuration was found to understand the crystal packing picture. Furthermore, these interaction energy values are taken as input to calculate the configurational entropy at room temperature (300 K), nematic-isotropic transition temperature (386 K) and above transition temperature (450 K) during different modes of interactions. An attempt has been made to describe interactions in a nematogen at molecular level, through which one can simplify the system to make the model computationally feasible in understanding the delicate interplay between energy and entropy, that accounts for mesomorphism and there by to analyze the molecular structure of a nematogen.

  9. [Activities of Institute for Computer Applications in Science and Engineering (ICASE)

    NASA Technical Reports Server (NTRS)

    1999-01-01

    This report summarizes research conducted at the Institute for Computer Applications in Science and Engineering in applied mathematics. fluid mechanics, and computer science during the period April 1, 1999 through September 30. 1999.

  10. [Research Conducted at the Institute for Computer Applications in Science and Engineering

    NASA Technical Reports Server (NTRS)

    1997-01-01

    This report summarizes research conducted at the Institute for Computer Applications in Science and Engineering in applied mathematics, fluid mechanics, and computer science during the period 1 Oct. 1996 - 31 Mar. 1997.

  11. 76 FR 37111 - Access to Confidential Business Information by Computer Sciences Corporation and Its Identified...

    Federal Register 2010, 2011, 2012, 2013, 2014

    2011-06-24

    ... From the Federal Register Online via the Government Publishing Office ENVIRONMENTAL PROTECTION AGENCY Access to Confidential Business Information by Computer Sciences Corporation and Its Identified... contractor, Computer Sciences Corporation of Chantilly, VA and Its Identified Subcontractors, to...

  12. Activities of the Institute for Computer Applications in Science and Engineering

    NASA Technical Reports Server (NTRS)

    1985-01-01

    Research conducted at the Institute for Computer Applications in Science and Engineering in applied mathematics, numerical analysis, and computer science during the period April 1, 1985 through October 2, 1985 is summarized.

  13. Research in progress at the Institute for Computer Applications in Science and Engineering

    NASA Technical Reports Server (NTRS)

    1987-01-01

    This report summarizes research conducted at the Institute for Computer Applications in Science and Engineering in applied mathematics, numerical analysis, and computer science during the period April 1, 1987 through October 1, 1987.

  14. Activities of the Institute for Computer Applications in Science and Engineering (ICASE)

    NASA Technical Reports Server (NTRS)

    1985-01-01

    Research conducted at the Institute for Computer Applications in Science and Engineering in applied mathematics, numerical analysis, and computer science during the period October 1, 1984 through March 31, 1985 is summarized.

  15. Activities of the Institute for Computer Applications in Science and Engineering (ICASE)

    NASA Technical Reports Server (NTRS)

    1988-01-01

    This report summarizes research conducted at the Institute for Computer Applications Science and Engineering in applied mathematics, numerical analysis, and computer science during the period October 2, 1987 through March 31, 1988.

  16. Epistemological Issues Concerning Computer Simulations in Science and Their Implications for Science Education

    ERIC Educational Resources Information Center

    Greca, Ileana M.; Seoane, Eugenia; Arriassecq, Irene

    2014-01-01

    Computers and simulations represent an undeniable aspect of daily scientific life, the use of simulations being comparable to the introduction of the microscope and the telescope, in the development of knowledge. In science education, simulations have been proposed for over three decades as useful tools to improve the conceptual understanding of…

  17. The Role of Computer Science and Computing Skills in a Medical Informatics Curriculum

    PubMed Central

    Price, Susan L.; Logan, Judith R.; Hersh, William R.

    2001-01-01

    Graduates of medical informatics educational programs hold a variety of jobs that require various skills and conceptual understanding. Some degree of technical knowledge is usually expected of these workers. We examine the evolution of the computer science portion of a medical informatics curriculum and report on a survey of recent graduates providing feedback regarding the usefulness of various aspects of that curriculum.

  18. Designing Computer Learning Environments for Engineering and Computer Science: The Scaffolded Knowledge Integration Framework.

    ERIC Educational Resources Information Center

    Linn, Marcia C.

    1995-01-01

    Describes a framework called scaffolded knowledge integration and illustrates how it guided the design of two successful course enhancements in the field of computer science and engineering: the LISP Knowledge Integration Environment and the spatial reasoning environment. (101 references) (Author/MKR)

  19. Computational sciences in the upstream oil and gas industry.

    PubMed

    Halsey, Thomas C

    2016-10-13

    The predominant technical challenge of the upstream oil and gas industry has always been the fundamental uncertainty of the subsurface from which it produces hydrocarbon fluids. The subsurface can be detected remotely by, for example, seismic waves, or it can be penetrated and studied in the extremely limited vicinity of wells. Inevitably, a great deal of uncertainty remains. Computational sciences have been a key avenue to reduce and manage this uncertainty. In this review, we discuss at a relatively non-technical level the current state of three applications of computational sciences in the industry. The first of these is seismic imaging, which is currently being revolutionized by the emergence of full wavefield inversion, enabled by algorithmic advances and petascale computing. The second is reservoir simulation, also being advanced through the use of modern highly parallel computing architectures. Finally, we comment on the role of data analytics in the upstream industry.This article is part of the themed issue 'Energy and the subsurface'. PMID:27597785

  20. Computational sciences in the upstream oil and gas industry.

    PubMed

    Halsey, Thomas C

    2016-10-13

    The predominant technical challenge of the upstream oil and gas industry has always been the fundamental uncertainty of the subsurface from which it produces hydrocarbon fluids. The subsurface can be detected remotely by, for example, seismic waves, or it can be penetrated and studied in the extremely limited vicinity of wells. Inevitably, a great deal of uncertainty remains. Computational sciences have been a key avenue to reduce and manage this uncertainty. In this review, we discuss at a relatively non-technical level the current state of three applications of computational sciences in the industry. The first of these is seismic imaging, which is currently being revolutionized by the emergence of full wavefield inversion, enabled by algorithmic advances and petascale computing. The second is reservoir simulation, also being advanced through the use of modern highly parallel computing architectures. Finally, we comment on the role of data analytics in the upstream industry.This article is part of the themed issue 'Energy and the subsurface'.

  1. Massively parallel computing on an organic molecular layer

    NASA Astrophysics Data System (ADS)

    Bandyopadhyay, Anirban; Pati, Ranjit; Sahu, Satyajit; Peper, Ferdinand; Fujita, Daisuke

    2010-05-01

    Modern computers operate at enormous speeds-capable of executing in excess of 1013 instructions per second-but their sequential approach to processing, by which logical operations are performed one after another, has remained unchanged since the 1950s. In contrast, although individual neurons of the human brain fire at around just 103 times per second, the simultaneous collective action of millions of neurons enables them to complete certain tasks more efficiently than even the fastest supercomputer. Here we demonstrate an assembly of molecular switches that simultaneously interact to perform a variety of computational tasks including conventional digital logic, calculating Voronoi diagrams, and simulating natural phenomena such as heat diffusion and cancer growth. As well as representing a conceptual shift from serial-processing with static architectures, our parallel, dynamically reconfigurable approach could provide a means to solve otherwise intractable computational problems.

  2. SLAC All Access: Atomic, Molecular and Optical Science Instrument

    ScienceCinema

    Bozek, John

    2016-07-12

    John Bozek, a staff scientist at SLAC's Linac Coherent Light Source (LCLS) X-ray laser who manages the LCLS Soft X-ray Department, takes us behind the scenes at the Atomic, Molecular and Optical Science (AMO) instrument, the first of six experimental stations now operating at LCLS. Samples used in AMO experiments include atoms, molecules, clusters, and nanoscale objects such as protein crystals or viruses. Science performed at AMO includes fundamental studies of light-matter interactions in the extreme X-ray intensity of the LCLS pules, time-resolved studies of increasingly charged states of atoms and molecules, X-ray diffraction imaging of nanocrystals, and single-shot imaging of a variety of objects.

  3. SLAC All Access: Atomic, Molecular and Optical Science Instrument

    SciTech Connect

    Bozek, John

    2013-11-05

    John Bozek, a staff scientist at SLAC's Linac Coherent Light Source (LCLS) X-ray laser who manages the LCLS Soft X-ray Department, takes us behind the scenes at the Atomic, Molecular and Optical Science (AMO) instrument, the first of six experimental stations now operating at LCLS. Samples used in AMO experiments include atoms, molecules, clusters, and nanoscale objects such as protein crystals or viruses. Science performed at AMO includes fundamental studies of light-matter interactions in the extreme X-ray intensity of the LCLS pules, time-resolved studies of increasingly charged states of atoms and molecules, X-ray diffraction imaging of nanocrystals, and single-shot imaging of a variety of objects.

  4. The computational challenges of Earth-system science.

    PubMed

    O'Neill, Alan; Steenman-Clark, Lois

    2002-06-15

    The Earth system--comprising atmosphere, ocean, land, cryosphere and biosphere--is an immensely complex system, involving processes and interactions on a wide range of space- and time-scales. To understand and predict the evolution of the Earth system is one of the greatest challenges of modern science, with success likely to bring enormous societal benefits. High-performance computing, along with the wealth of new observational data, is revolutionizing our ability to simulate the Earth system with computer models that link the different components of the system together. There are, however, considerable scientific and technical challenges to be overcome. This paper will consider four of them: complexity, spatial resolution, inherent uncertainty and time-scales. Meeting these challenges requires a significant increase in the power of high-performance computers. The benefits of being able to make reliable predictions about the evolution of the Earth system should, on their own, amply repay this investment.

  5. Computational science: shifting the focus from tools to models

    PubMed Central

    Hinsen, Konrad

    2014-01-01

    Computational techniques have revolutionized many aspects of scientific research over the last few decades. Experimentalists use computation for data analysis, processing ever bigger data sets. Theoreticians compute predictions from ever more complex models. However, traditional articles do not permit the publication of big data sets or complex models. As a consequence, these crucial pieces of information no longer enter the scientific record. Moreover, they have become prisoners of scientific software: many models exist only as software implementations, and the data are often stored in proprietary formats defined by the software. In this article, I argue that this emphasis on software tools over models and data is detrimental to science in the long term, and I propose a means by which this can be reversed. PMID:25309728

  6. Mathematical and Computational Challenges in Population Biology and Ecosystems Science

    NASA Technical Reports Server (NTRS)

    Levin, Simon A.; Grenfell, Bryan; Hastings, Alan; Perelson, Alan S.

    1997-01-01

    Mathematical and computational approaches provide powerful tools in the study of problems in population biology and ecosystems science. The subject has a rich history intertwined with the development of statistics and dynamical systems theory, but recent analytical advances, coupled with the enhanced potential of high-speed computation, have opened up new vistas and presented new challenges. Key challenges involve ways to deal with the collective dynamics of heterogeneous ensembles of individuals, and to scale from small spatial regions to large ones. The central issues-understanding how detail at one scale makes its signature felt at other scales, and how to relate phenomena across scales-cut across scientific disciplines and go to the heart of algorithmic development of approaches to high-speed computation. Examples are given from ecology, genetics, epidemiology, and immunology.

  7. Approaching Gender Parity: Women in Computer Science at Afghanistan's Kabul University

    ERIC Educational Resources Information Center

    Plane, Jandelyn

    2010-01-01

    This study explores the representation of women in computer science at the tertiary level through data collected about undergraduate computer science education at Kabul University in Afghanistan. Previous studies have theorized reasons for underrepresentation of women in computer science, and while many of these reasons are indeed present in…

  8. A Comparison of the Methodological Quality of Articles in Computer Science Education Journals and Conference Proceedings

    ERIC Educational Resources Information Center

    Randolph, Justus J.; Julnes, George; Bednarik, Roman; Sutinen, Erkki

    2007-01-01

    In this study we empirically investigate the claim that articles published in computer science education journals are more methodologically sound than articles published in computer science education conference proceedings. A random sample of 352 articles was selected from those articles published in major computer science education forums between…

  9. 77 FR 66873 - Advisory Committee for Computer and Information Science and Engineering; Notice of Meeting

    Federal Register 2010, 2011, 2012, 2013, 2014

    2012-11-07

    ... Advisory Committee for Computer and Information Science and Engineering; Notice of Meeting In accordance... announces the following meeting: Name: Advisory Committee for Computer and Information Science and... impact of its policies, programs and activities on the Computer and Information Science and...

  10. The Effects of Integrating Service Learning into Computer Science: An Inter-Institutional Longitudinal Study

    ERIC Educational Resources Information Center

    Payton, Jamie; Barnes, Tiffany; Buch, Kim; Rorrer, Audrey; Zuo, Huifang

    2015-01-01

    This study is a follow-up to one published in computer science education in 2010 that reported preliminary results showing a positive impact of service learning on student attitudes associated with success and retention in computer science. That paper described how service learning was incorporated into a computer science course in the context of…

  11. Priorities and strategies, Los Alamos computer science institute.

    SciTech Connect

    Oldehoeft, R. R.

    2004-01-01

    On March 18-19, 2002 the Los Alamos Computer Science Institute (LACSI) Executive Committee and Principal Investigators met to discuss methods of addressing issues raised in the 2001 LACSI Contract Review. The body was tasked to develop priorities and strategies to meet future programmatic and LANL computer science needs. A framework was developed to address long-term strategic thrust areas. Specific objectives were called out as near-term priorities. The objectives were folded into the framework to form a coherent planning view. On both April 8-9, 2003 and February 19-20, 2004, the LACSI Executive Committee and Principal Investigators met with senior LANL personnel to revise the framework, priorities, and strategies established at the planning meeting in 2002. The current framework outlines five strategic thrust areas: Components, Systems, Computational Science, Application and System Performance, and Computer Science Community Interaction. This document presents the research vision and implementation strategy in each of these areas. The goal of the component architectures effort is to make application development easier through the use of modular codes that integrate powerful components at a high level of abstraction. Through modularization and the existence of well-defined component boundaries (specified by programming interfaces), components allow scientists and software developers to focus on a their own areas of expertise. For example, components and modern scripting languages enable physicists to program at a high level of abstraction (by composing off-the-shelf components into an application), leaving the development of components to expert programmers. In addition, because components foster a higher level of code reuse, components provide an increased economy of scale, making it possible for resources to be shifted to areas such as performance, testing, and platform dependencies, thus improving software quality, portability, and application performance. A

  12. Homology Modeling and Molecular Docking for the Science Curriculum

    PubMed Central

    McDougal, Owen M.; Comia, Nic; Sambasivarao, S.V.; Remm, Andrew; Mallory, Chris; Oxford, Julia Thom; Maupin, C. Mark; Andersen, Tim

    2015-01-01

    DockoMatic 2.0 is a powerful open source software program (downloadable from sourceforge.net) that simplifies the exploration of computational biochemistry. This manuscript describes a practical tutorial for use in the undergraduate curriculum that introduces students to macromolecular structure creation, ligand binding calculations, and visualization of docking results. A student procedure is provided that illustrates use of DockoMatic to create a homology model for the amino propeptide region (223 amino acids with two disulfide bonds) of collagen α1 (XI), followed by molecular docking of the commercial drug Arixtra® to the homology model of the amino propeptide domain of collagen α1 (XI), and finally, analysis of the results of the docking experiment. The activities and supplemental materials described are intended to educate students in the use of computational tools to create and investigate homology models for other systems of interest and to train students to be proficient with molecular docking and analyzing results. The tutorial also serves as a foundation for investigators seeking to explore the viability of using computational biochemistry to study their receptor-ligand binding motifs. PMID:24376157

  13. A Parallel Iterative Method for Computing Molecular Absorption Spectra.

    PubMed

    Koval, Peter; Foerster, Dietrich; Coulaud, Olivier

    2010-09-14

    We describe a fast parallel iterative method for computing molecular absorption spectra within TDDFT linear response and using the LCAO method. We use a local basis of "dominant products" to parametrize the space of orbital products that occur in the LCAO approach. In this basis, the dynamic polarizability is computed iteratively within an appropriate Krylov subspace. The iterative procedure uses a matrix-free GMRES method to determine the (interacting) density response. The resulting code is about 1 order of magnitude faster than our previous full-matrix method. This acceleration makes the speed of our TDDFT code comparable with codes based on Casida's equation. The implementation of our method uses hybrid MPI and OpenMP parallelization in which load balancing and memory access are optimized. To validate our approach and to establish benchmarks, we compute spectra of large molecules on various types of parallel machines. The methods developed here are fairly general, and we believe they will find useful applications in molecular physics/chemistry, even for problems that are beyond TDDFT, such as organic semiconductors, particularly in photovoltaics.

  14. Conceptually enhanced simulations: A computer tool for science teaching

    NASA Astrophysics Data System (ADS)

    Snir, Joseph; Smith, Carol; Grosslight, Lorraine

    1993-06-01

    In this paper, we consider a way computer simulations can be used to address the problem of teaching for conceptual change and understanding. After identifying three levels of understanding of a natural phenomenon (concrete, conceptual, and metaconceptual) that need to be addressed in school science, and classifying computer model systems and simulations more generally in terms of the design choices facing the programmer, we argue that there are ways to design computer simulations that can make them more powerful than laboratory models. In particular, computer simulations that provide an explicit representation for a set of interrelated concepts allow students to perceive what cannot be directly observed in laboratory experiments: representations for the concepts and ideas used for interpreting the experiment. Further, by embedding the relevant physical laws directly into the program code, these simulations allow for genuine discoveries. We describe how we applied these ideas in developing a computer simulation for a particular set of purposes: to help students grasp the distinction between mass and density and to understand the phenomenon of flotation in terms of these concepts. Finally, we reflect on the kinds of activities such conceptually enhanced simulations allow that may be important in bringing about the desired conceptual change.

  15. Multipole Algorithms for Molecular Dynamics Simulation on High Performance Computers.

    NASA Astrophysics Data System (ADS)

    Elliott, William Dewey

    1995-01-01

    A fundamental problem in modeling large molecular systems with molecular dynamics (MD) simulations is the underlying N-body problem of computing the interactions between all pairs of N atoms. The simplest algorithm to compute pair-wise atomic interactions scales in runtime {cal O}(N^2), making it impractical for interesting biomolecular systems, which can contain millions of atoms. Recently, several algorithms have become available that solve the N-body problem by computing the effects of all pair-wise interactions while scaling in runtime less than {cal O}(N^2). One algorithm, which scales {cal O}(N) for a uniform distribution of particles, is called the Greengard-Rokhlin Fast Multipole Algorithm (FMA). This work describes an FMA-like algorithm called the Molecular Dynamics Multipole Algorithm (MDMA). The algorithm contains several features that are new to N-body algorithms. MDMA uses new, efficient series expansion equations to compute general 1/r^{n } potentials to arbitrary accuracy. In particular, the 1/r Coulomb potential and the 1/r^6 portion of the Lennard-Jones potential are implemented. The new equations are based on multivariate Taylor series expansions. In addition, MDMA uses a cell-to-cell interaction region of cells that is closely tied to worst case error bounds. The worst case error bounds for MDMA are derived in this work also. These bounds apply to other multipole algorithms as well. Several implementation enhancements are described which apply to MDMA as well as other N-body algorithms such as FMA and tree codes. The mathematics of the cell -to-cell interactions are converted to the Fourier domain for reduced operation count and faster computation. A relative indexing scheme was devised to locate cells in the interaction region which allows efficient pre-computation of redundant information and prestorage of much of the cell-to-cell interaction. Also, MDMA was integrated into the MD program SIgMA to demonstrate the performance of the program over

  16. Trends in complexity theories and computation in the social sciences.

    PubMed

    Henrickson, Leslie

    2004-04-01

    A modified bibliometric study and citation analysis of the use of complexity theories, encompassing chaos and complexity theory, and computational simulation in published literature was conducted. Articles published during 1971-1999 in four disciplines were examined: business, education, psychology and sociology. Overall, there was a marked pattern of increased use in the terms within the social sciences. There was a differentiated use of the terms between disciplines. A qualitative study on a subset from each discipline was generated to create a disciplinary profile of the quantitative and qualitative use of the terms in research activities, called a problem topology. Three research implications that arise from the differential adaptation of the theories and methods into the four social sciences are discussed. PMID:15068739

  17. Dropping Out of Computer Science: A Phenomenological Study of Student Lived Experiences in Community College Computer Science

    NASA Astrophysics Data System (ADS)

    Gilbert-Valencia, Daniel H.

    California community colleges contribute alarmingly few computer science degree or certificate earners. While the literature shows clear K-12 impediments to CS matriculation in higher education, very little is known about the experiences of those who overcome initial impediments to CS yet do not persist through to program completion. This phenomenological study explores insights into that specific experience by interviewing underrepresented, low income, first-generation college students who began community college intending to transfer to 4-year institutions majoring in CS but switched to another field and remain enrolled or graduated. This study explores the lived experiences of students facing barriers, their avenues for developing interest in CS, and the persistence support systems they encountered, specifically looking at how students constructed their academic choice from these experiences. The growing diversity within California's population necessitates that experiences specific to underrepresented students be considered as part of this exploration. Ten semi-structured interviews and observations were conducted, transcribed and coded. Artifacts supporting student experiences were also collected. Data was analyzed through a social-constructivist lens to provide insight into experiences and how they can be navigated to create actionable strategies for community college computer science departments wishing to increase student success. Three major themes emerged from this research: (1) students shared pre-college characteristics; (2) faced similar challenges in college CS courses; and (3) shared similar reactions to the "work" of computer science. Results of the study included (1) CS interest development hinged on computer ownership in the home; (2) participants shared characteristics that were ideal for college success but not CS success; and (3) encounters in CS departments produced unique challenges for participants. Though CS interest was and remains

  18. A Case Study of the Introduction of Computer Science in NZ Schools

    ERIC Educational Resources Information Center

    Bell, Tim; Andreae, Peter; Robins, Anthony

    2014-01-01

    For many years computing in New Zealand schools was focused on teaching students how to use computers, and there was little opportunity for students to learn about programming and computer science as formal subjects. In this article we review a series of initiatives that occurred from 2007 to 2009 that led to programming and computer science being…

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

    SciTech Connect

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

    1994-02-01

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

  20. Computer Science Research Institute 2005 annual report of activities.

    SciTech Connect

    Watts, Bernadette M.; Collis, Samuel Scott; Ceballos, Deanna Rose; Womble, David Eugene

    2008-04-01

    This report summarizes the activities of the Computer Science Research Institute (CSRI) at Sandia National Laboratories during the period January 1, 2005 to December 31, 2005. During this period, the CSRI hosted 182 visitors representing 83 universities, companies and laboratories. Of these, 60 were summer students or faculty. The CSRI partially sponsored 2 workshops and also organized and was the primary host for 3 workshops. These 3 CSRI sponsored workshops had 105 participants, 78 from universities, companies and laboratories, and 27 from Sandia. Finally, the CSRI sponsored 12 long-term collaborative research projects and 3 Sabbaticals.

  1. Computer Science Research Institute 2003 annual report of activities.

    SciTech Connect

    DeLap, Barbara J.; Womble, David Eugene; Ceballos, Deanna Rose

    2006-03-01

    This report summarizes the activities of the Computer Science Research Institute (CSRI) at Sandia National Laboratories during the period January 1, 2003 to December 31, 2003. During this period the CSRI hosted 164 visitors representing 78 universities, companies and laboratories. Of these 78 were summer students or faculty members. The CSRI partially sponsored 5 workshops and also organized and was the primary host for 3 workshops. These 3 CSRI sponsored workshops had 178 participants--137 from universities, companies and laboratories, and 41 from Sandia. Finally, the CSRI sponsored 18 long-term collaborative research projects and 5 Sabbaticals.

  2. Computer Science Research Institute 2004 annual report of activities.

    SciTech Connect

    DeLap, Barbara J.; Womble, David Eugene; Ceballos, Deanna Rose

    2006-03-01

    This report summarizes the activities of the Computer Science Research Institute (CSRI) at Sandia National Laboratories during the period January 1, 2004 to December 31, 2004. During this period the CSRI hosted 166 visitors representing 81 universities, companies and laboratories. Of these 65 were summer students or faculty. The CSRI partially sponsored 2 workshops and also organized and was the primary host for 4 workshops. These 4 CSRI sponsored workshops had 140 participants--74 from universities, companies and laboratories, and 66 from Sandia. Finally, the CSRI sponsored 14 long-term collaborative research projects and 5 Sabbaticals.

  3. A complex systems approach to computational molecular biology

    SciTech Connect

    Lapedes, A. |

    1993-09-01

    We report on the containing research program at Santa Fe Institute that applies complex systems methodology to computational molecular biology. Two aspects are stressed here are the use of co-evolving adaptive neutral networks for determining predictable protein structure classifications, and the use of information theory to elucidate protein structure and function. A ``snapshot`` of the current state of research in these two topics is presented, representing the present state of two major research thrusts in the program of Genetic Data and Sequence Analysis at the Santa Fe Institute.

  4. The Development of New User Research Capabilities in Environmental Molecular Science: Workshop Report

    SciTech Connect

    Felmy, Andrew R.; Baer, Donald R.; Fredrickson, Jim K.; Gephart, Roy E.; Rosso, Kevin M.

    2006-10-31

    On August 1, and 2, 2006, 104 scientists representing 40 institutions including 24 Universities and 5 National Laboratories gathered at the W.R. Wiley Environmental Molecular Sciences Laboratory, a National scientific user facility, to outline important science challenges for the next decade and identify major capabilities needed to pursue advanced research in the environmental molecular sciences. EMSL’s four science themes served as the framework for the workshop. The four science themes are 1) Biological Interactions and Interfaces, 2) Geochemistry/Biogeochemistry and Surface Science, 3) Atmospheric Aerosol Chemistry, and 4) Science of Interfacial Phenomena.

  5. Epistemological Issues Concerning Computer Simulations in Science and Their Implications for Science Education

    NASA Astrophysics Data System (ADS)

    Greca, Ileana M.; Seoane, Eugenia; Arriassecq, Irene

    2014-04-01

    Computers and simulations represent an undeniable aspect of daily scientific life, the use of simulations being comparable to the introduction of the microscope and the telescope, in the development of knowledge. In science education, simulations have been proposed for over three decades as useful tools to improve the conceptual understanding of students and the development of scientific capabilities. However, various epistemological aspects that relate to simulations have received little attention. Although the absence of this discussion is due to various factors, among which the relatively recent interest in the analysis of longstanding epistemological questions concerning the use of simulations, the inclusion of this discussion on the research agenda in science education appears relevant, if we wish to educate scientifically literate students in a vision of the nature of science closer to the work conducted by researchers today. In this paper we review some contemporary thoughts emerging from philosophy of science about simulations in science and set out questions that we consider of relevance for discussion in science education, in particular related with model-based learning and experimental work.

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

    NASA Technical Reports Server (NTRS)

    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.

  7. The MoSGrid Science Gateway - A Complete Solution for Molecular Simulations.

    PubMed

    Krüger, Jens; Grunzke, Richard; Gesing, Sandra; Breuers, Sebastian; Brinkmann, André; de la Garza, Luis; Kohlbacher, Oliver; Kruse, Martin; Nagel, Wolfgang E; Packschies, Lars; Müller-Pfefferkorn, Ralph; Schäfer, Patrick; Schärfe, Charlotta; Steinke, Thomas; Schlemmer, Tobias; Warzecha, Klaus Dieter; Zink, Andreas; Herres-Pawlis, Sonja

    2014-06-10

    The MoSGrid portal offers an approach to carry out high-quality molecular simulations on distributed compute infrastructures to scientists with all kinds of background and experience levels. A user-friendly Web interface guarantees the ease-of-use of modern chemical simulation applications well established in the field. The usage of well-defined workflows annotated with metadata largely improves the reproducibility of simulations in the sense of good lab practice. The MoSGrid science gateway supports applications in the domains quantum chemistry (QC), molecular dynamics (MD), and docking. This paper presents the open-source MoSGrid architecture as well as lessons learned from its design. PMID:26580747

  8. Molecular modeling and computer aided drug design. Examples of their applications in medicinal chemistry.

    PubMed

    Ooms, F

    2000-02-01

    The development of new drugs with potential therapeutic applications is one of the most complex and difficult process in the pharmaceutical industry. Millions of dollars and man-hours are devoted to the discovery of new therapeutical agents. As, the activity of a drug is the result of a multitude of factors such as bioavailability, toxicity and metabolism, rational drug design has been utopias for centuries. Very recently, impressive technological advances in areas such as structural characterization of biomacromolecules, computer sciences and molecular biology have made rational drug design feasible. The aim of this review is to give an outline of studies in the field of medicinal chemistry in which molecular modeling has helped in the discovery process of new drugs. The emphasis will be on lead generation and optimization.

  9. NWChem Meeting on Science Driven Petascale Computing and Capability Development at EMSL

    SciTech Connect

    De Jong, Wibe A.

    2007-02-19

    On January 25, and 26, 2007, an NWChem meeting was held that was attended by 65 scientists from 29 institutions including 22 universities and 5 national laboratories. The goals of the meeting were to look at major scientific challenges that could be addressed by computational modeling in environmental molecular sciences, and to identify the associated capability development needs. In addition, insights were sought into petascale computing developments in computational chemistry. During the meeting common themes were identified that will drive the need for the development of new or improved capabilities in NWChem. Crucial areas of development that the developer's team will be focusing on are (1) modeling of dynamics and kinetics in chemical transformations, (2) modeling of chemistry at interfaces and in the condensed phase, and (3) spanning longer time scales in biological processes modeled with molecular dynamics. Various computational chemistry methodologies were discussed during the meeting, which will provide the basis for the capability developments in the near or long term future of NWChem.

  10. Using spatial principles to optimize distributed computing for enabling the physical science discoveries.

    PubMed

    Yang, Chaowei; Wu, Huayi; Huang, Qunying; Li, Zhenlong; Li, Jing

    2011-04-01

    Contemporary physical science studies rely on the effective analyses of geographically dispersed spatial data and simulations of physical phenomena. Single computers and generic high-end computing are not sufficient to process the data for complex physical science analysis and simulations, which can be successfully supported only through distributed computing, best optimized through the application of spatial principles. Spatial computing, the computing aspect of a spatial cyberinfrastructure, refers to a computing paradigm that utilizes spatial principles to optimize distributed computers to catalyze advancements in the physical sciences. Spatial principles govern the interactions between scientific parameters across space and time by providing the spatial connections and constraints to drive the progression of the phenomena. Therefore, spatial computing studies could better position us to leverage spatial principles in simulating physical phenomena and, by extension, advance the physical sciences. Using geospatial science as an example, this paper illustrates through three research examples how spatial computing could (i) enable data intensive science with efficient data/services search, access, and utilization, (ii) facilitate physical science studies with enabling high-performance computing capabilities, and (iii) empower scientists with multidimensional visualization tools to understand observations and simulations. The research examples demonstrate that spatial computing is of critical importance to design computing methods to catalyze physical science studies with better data access, phenomena simulation, and analytical visualization. We envision that spatial computing will become a core technology that drives fundamental physical science advancements in the 21st century.

  11. Using spatial principles to optimize distributed computing for enabling the physical science discoveries

    PubMed Central

    Yang, Chaowei; Wu, Huayi; Huang, Qunying; Li, Zhenlong; Li, Jing

    2011-01-01

    Contemporary physical science studies rely on the effective analyses of geographically dispersed spatial data and simulations of physical phenomena. Single computers and generic high-end computing are not sufficient to process the data for complex physical science analysis and simulations, which can be successfully supported only through distributed computing, best optimized through the application of spatial principles. Spatial computing, the computing aspect of a spatial cyberinfrastructure, refers to a computing paradigm that utilizes spatial principles to optimize distributed computers to catalyze advancements in the physical sciences. Spatial principles govern the interactions between scientific parameters across space and time by providing the spatial connections and constraints to drive the progression of the phenomena. Therefore, spatial computing studies could better position us to leverage spatial principles in simulating physical phenomena and, by extension, advance the physical sciences. Using geospatial science as an example, this paper illustrates through three research examples how spatial computing could (i) enable data intensive science with efficient data/services search, access, and utilization, (ii) facilitate physical science studies with enabling high-performance computing capabilities, and (iii) empower scientists with multidimensional visualization tools to understand observations and simulations. The research examples demonstrate that spatial computing is of critical importance to design computing methods to catalyze physical science studies with better data access, phenomena simulation, and analytical visualization. We envision that spatial computing will become a core technology that drives fundamental physical science advancements in the 21st century. PMID:21444779

  12. Modelling of Cosmic Molecular Masers: Introduction to a Computation Cookbook

    NASA Astrophysics Data System (ADS)

    Sobolev, Andrej M.; Gray, Malcolm D.

    2012-07-01

    Numerical modeling of molecular masers is necessary in order to understand their nature and diagnostic capabilities. Model construction requires elaboration of a basic description which allows computation, that is a definition of the parameter space and basic physical relations. Usually, this requires additional thorough studies that can consist of the following stages/parts: relevant molecular spectroscopy and collisional rate coefficients; conditions in and around the masing region (that part of space where population inversion is realized); geometry and size of the masing region (including the question of whether maser spots are discrete clumps or line-of-sight correlations in a much bigger region) and propagation of maser radiation. Output of the maser computer modeling can have the following forms: exploration of parameter space (where do inversions appear in particular maser transitions and their combinations, which parameter values describe a `typical' source, and so on); modeling of individual sources (line flux ratios, spectra, images and their variability); analysis of the pumping mechanism; predictions (new maser transitions, correlations in variability of different maser transitions, and the like). Described schemes (constituents and hierarchy) of the model input and output are based mainly on the experience of the authors and make no claim to be dogmatic.

  13. A Review of Computer Science Resources for Learning and Teaching with K-12 Computing Curricula: An Australian Case Study

    ERIC Educational Resources Information Center

    Falkner, Katrina; Vivian, Rebecca

    2015-01-01

    To support teachers to implement Computer Science curricula into classrooms from the very first year of school, teachers, schools and organisations seek quality curriculum resources to support implementation and teacher professional development. Until now, many Computer Science resources and outreach initiatives have targeted K-12 school-age…

  14. The fourth International Conference on Information Science and Cloud Computing

    NASA Astrophysics Data System (ADS)

    This book comprises the papers accepted by the fourth International Conference on Information Science and Cloud Computing (ISCC), which was held from 18-19 December, 2015 in Guangzhou, China. It has 70 papers divided into four parts. The first part focuses on Information Theory with 20 papers; the second part emphasizes Machine Learning also containing 21 papers; in the third part, there are 21 papers as well in the area of Control Science; and the last part with 8 papers is dedicated to Cloud Science. Each part can be used as an excellent reference by engineers, researchers and students who need to build a knowledge base of the most current advances and state-of-practice in the topics covered by the ISCC conference. Special thanks go to Professor Deyu Qi, General Chair of ISCC 2015, for his leadership in supervising the organization of the entire conference; Professor Tinghuai Ma, Program Chair, and members of program committee for evaluating all the submissions and ensuring the selection of only the highest quality papers; and the authors for sharing their ideas, results and insights. We sincerely hope that you enjoy reading papers included in this book.

  15. The molecularization of identity: science and subjectivity in the 21st century.

    PubMed

    McGONIGLE, Ian Vincent; Benjamin, Ruha

    2016-01-01

    Recent advances in biological and computational technologies are changing the way different social groups imagine race, gender, kinship, citizenship and disease risk. Existing taxonomies are being displaced or reconfigured, impacting the ways in which people are governed, how lives are lived, how groups are known and how power is exercised. Herein we report on a two-day international symposium that we co-organized, titled 'The molecularization of identity: science and subjectivity in the 21st century,' that was held on 29-30 April 2016 at the Program on Science, Technology and Society, at Harvard University. The symposium drew upon the tools and expertise from multiple disciplines and diverse geographical regions and consisted of 24 original research presentations and an interdisciplinary roundtable. Specific attention was paid to the bioethical, material and lived dimensions of recent developments in molecular technologies, and discussions interrogated the complex ways in which the 'molecular realm' is an emerging site for constituting human identities in the 21st century. Herein we summarize some of the key findings of the conference and raise three further issues for practitioners and researchers to consider in relation to the broader impact of genetics research. Namely: transnational governance of emerging biotechnologies; representation of different interest groups in policy decisions; and rights of access to emerging technologies. PMID:27376979

  16. The molecularization of identity: science and subjectivity in the 21st century.

    PubMed

    McGONIGLE, Ian Vincent; Benjamin, Ruha

    2016-07-05

    Recent advances in biological and computational technologies are changing the way different social groups imagine race, gender, kinship, citizenship and disease risk. Existing taxonomies are being displaced or reconfigured, impacting the ways in which people are governed, how lives are lived, how groups are known and how power is exercised. Herein we report on a two-day international symposium that we co-organized, titled 'The molecularization of identity: science and subjectivity in the 21st century,' that was held on 29-30 April 2016 at the Program on Science, Technology and Society, at Harvard University. The symposium drew upon the tools and expertise from multiple disciplines and diverse geographical regions and consisted of 24 original research presentations and an interdisciplinary roundtable. Specific attention was paid to the bioethical, material and lived dimensions of recent developments in molecular technologies, and discussions interrogated the complex ways in which the 'molecular realm' is an emerging site for constituting human identities in the 21st century. Herein we summarize some of the key findings of the conference and raise three further issues for practitioners and researchers to consider in relation to the broader impact of genetics research. Namely: transnational governance of emerging biotechnologies; representation of different interest groups in policy decisions; and rights of access to emerging technologies.

  17. Science Computing Facility for ICESat/GLAS Data

    NASA Astrophysics Data System (ADS)

    Barbieri, K. A.; Brenner, A. C.; Dimarzio, J. P.; Fiegles, S. L.; Sidel, T.; Zwally, H. J.

    2003-12-01

    The Science Computing Facility (SCF) for ICESat/GLAS data consists of a data base management system for temporal and geographic subsetting of GLAS products, autonomous tools for electronic distribution to geographically-distributed remote sites, and a data analysis and visualization package. The SCF also maintains a website that conveys instrument state and GLAS product information, displays browse products of all GLAS products produced to date, and hosts a bulletin board for communicating product and tool problems. The 15 GLAS science and engineering data products produced daily by the ICESat Science Investigator-led Processing System (I-SIPS) are distributed electronically by the SCF to GLAS Science Team members and their associates at nine remote sites, as requested. Interactive Graphical User Interfaces easily enable the remote users to subscribe to customized data sets from the standard products by defining the product, temporal spans, and geographic regions. As data are received from the I-SIPS, the individual subscriptions are automatically filled and the customized data sets are electronically transferred to the remote users. Normally, receipt of these data sets at the remote sites occurs within hours of the I-SIPS processing. Subsetting is accomplished using a Data Management System (DMS) that quickly determines if data for a subscription are present in the newly received product and then allows fast, direct, efficient access to each second of data that falls within the subscription's temporal and geographic span, instead of reading through the files sequentially. The distribution is accomplished via secure-shell communications, a MYSql database, a series of Perl and Tcl scripts, and a collection of IDL and Fortran 90 software.

  18. Computer Science in High School Graduation Requirements. ECS Education Trends (Updated)

    ERIC Educational Resources Information Center

    Zinth, Jennifer

    2016-01-01

    Allowing high school students to fulfill a math or science high school graduation requirement via a computer science credit may encourage more student to pursue computer science coursework. This Education Trends report is an update to the original report released in April 2015 and explores state policies that allow or require districts to apply…

  19. Teaching and Learning Methodologies Supported by ICT Applied in Computer Science

    ERIC Educational Resources Information Center

    Capacho, Jose

    2016-01-01

    The main objective of this paper is to show a set of new methodologies applied in the teaching of Computer Science using ICT. The methodologies are framed in the conceptual basis of the following sciences: Psychology, Education and Computer Science. The theoretical framework of the research is supported by Behavioral Theory, Gestalt Theory.…

  20. Application repository and science gateway for running molecular docking and dynamics simulations.

    PubMed

    Terstyanszky, Gabor; Kiss, Tamas; Kukla, Tamas; Lichtenberger, Zsolt; Winter, Stephen; Greenwell, Pamela; McEldowney, Sharron; Heindl, Hans

    2012-01-01

    Molecular docking and dynamics studies are of considerable importance in a range of disciplines including molecular biology, drug design, environmental studies, psychology, etc. Using in silico tools to support or even to substitute wet laboratory work could help better focusing the laboratory experiments resulting not only in considerable saving of resources but also increasing the number of molecules and scenarios investigated. There are several software packages that support in silico modeling. However, these tools require lot of compute resources and special technical knowledge. As a result, many bio-scientists cannot use them. The paper describes a science gateway based solution which provides access to Distributed Computing Infrastructures such as clouds, desktop and service grids. This environment enables bio-scientists to execute simple molecular modeling scenarios or build more complex use-cases from existing building blocks while hiding the technical details of the infrastructure. Four scenarios have been defined and deconstructed in order to identify common building blocks supporting a large number of complex use-cases. A reference implementation for the first scenario regarding the impact on indicator species of pharmaceuticals released into water courses has been implemented on the EDGI infrastructure, demonstrating the feasibility of the approach. PMID:22942006

  1. Application repository and science gateway for running molecular docking and dynamics simulations.

    PubMed

    Terstyanszky, Gabor; Kiss, Tamas; Kukla, Tamas; Lichtenberger, Zsolt; Winter, Stephen; Greenwell, Pamela; McEldowney, Sharron; Heindl, Hans

    2012-01-01

    Molecular docking and dynamics studies are of considerable importance in a range of disciplines including molecular biology, drug design, environmental studies, psychology, etc. Using in silico tools to support or even to substitute wet laboratory work could help better focusing the laboratory experiments resulting not only in considerable saving of resources but also increasing the number of molecules and scenarios investigated. There are several software packages that support in silico modeling. However, these tools require lot of compute resources and special technical knowledge. As a result, many bio-scientists cannot use them. The paper describes a science gateway based solution which provides access to Distributed Computing Infrastructures such as clouds, desktop and service grids. This environment enables bio-scientists to execute simple molecular modeling scenarios or build more complex use-cases from existing building blocks while hiding the technical details of the infrastructure. Four scenarios have been defined and deconstructed in order to identify common building blocks supporting a large number of complex use-cases. A reference implementation for the first scenario regarding the impact on indicator species of pharmaceuticals released into water courses has been implemented on the EDGI infrastructure, demonstrating the feasibility of the approach.

  2. Academic computer science and gender: A naturalistic study investigating the causes of attrition

    NASA Astrophysics Data System (ADS)

    Declue, Timothy Hall

    Far fewer women than men take computer science classes in high school, enroll in computer science programs in college, or complete advanced degrees in computer science. The computer science pipeline begins to shrink for women even before entering college, but it is at the college level that the "brain drain" is the most evident numerically, especially in the first class taken by most computer science majors called "Computer Science 1" or CS-I. The result, for both academia and industry, is a pronounced technological gender disparity in academic and industrial computer science. The study revealed the existence of several factors influencing success in CS-I. First, and most clearly, the effect of attribution processes seemed to be quite strong. These processes tend to work against success for females and in favor of success for males. Likewise, evidence was discovered which strengthens theories related to prior experience and the perception that computer science has a culture which is hostile to females. Two unanticipated themes related to the motivation and persistence of successful computer science majors. The findings did not support the belief that females have greater logistical problems in computer science than males, or that females tend to have a different programming style than males which adversely affects the females' ability to succeed in CS-I.

  3. A Review of Models for Teacher Preparation Programs for Precollege Computer Science Education.

    ERIC Educational Resources Information Center

    Deek, Fadi P.; Kimmel, Howard

    2002-01-01

    Discusses the need for adequate precollege computer science education and focuses on the issues of teacher preparation programs and requirements needed to teach high school computer science. Presents models of teacher preparation programs and compares state requirements with Association for Computing Machinery (ACM) recommendations. (Author/LRW)

  4. 75 FR 70672 - Access to Confidential Business Information by Computer Sciences Corporation and Its Identified...

    Federal Register 2010, 2011, 2012, 2013, 2014

    2010-11-18

    ... AGENCY Access to Confidential Business Information by Computer Sciences Corporation and Its Identified... contractor, Computer Sciences Corporation (CSC) of Chantilly, VA and Its Identified Subcontractors, to access... required to support OPPT computer applications; OPPT staff; and their development staff. Specific types...

  5. Prospective Students' Reactions to the Presentation of the Computer Science Major

    ERIC Educational Resources Information Center

    Weaver, Daniel Scott

    2010-01-01

    The number of students enrolling in Computer Science in colleges and Universities has declined since its peak in the early 2000s. Some claim contributing factors that intimate that prospective students fear the lack of employment opportunities if they study computing in college. However, the lack of understanding of what Computer Science is and…

  6. The Use of Team Projects to Teach Computer Science Concepts and Teaching Methodologies.

    ERIC Educational Resources Information Center

    Taylor, Harriet G.

    1994-01-01

    This article is concerned with effective teacher training programs that develop educators as computer science professionals and also expose them to the methodologies of teaching computer science. It describes one program that utilized a team project approach to teach advanced computing concepts and discusses results of the program. (LZ)

  7. A Case Study on the Use of Blended Learning to Encourage Computer Science Students to Study

    ERIC Educational Resources Information Center

    Perez-Marin, Diana; Pascual-Nieto, Ismael

    2012-01-01

    Students tend to procrastinate. In particular, Computer Science students tend to reduce the number of hours devoted to study concepts after class. In this paper, a case study on the use of Blended Learning to encourage Computer Science students to study is described. Furthermore, an experiment in which the reaction of 131 Computer Science…

  8. Applying Service Learning to Computer Science: Attracting and Engaging Under-Represented Students

    ERIC Educational Resources Information Center

    Dahlberg, Teresa; Barnes, Tiffany; Buch, Kim; Bean, Karen

    2010-01-01

    This article describes a computer science course that uses service learning as a vehicle to accomplish a range of pedagogical and BPC (broadening participation in computing) goals: (1) to attract a diverse group of students and engage them in outreach to younger students to help build a diverse computer science pipeline, (2) to develop leadership…

  9. Process as Content in Computer Science Education: Empirical Determination of Central Processes

    ERIC Educational Resources Information Center

    Zendler, A.; Spannagel, C.; Klaudt, D.

    2008-01-01

    Computer science education should not be based on short-term developments but on content that is observable in multiple domains of computer science, may be taught at every intellectual level, will be relevant in the longer term, and is related to everyday language and/or thinking. Recently, a catalogue of "central concepts" for computer science…

  10. Path Not Found: Disparities in Access to Computer Science Courses in California High Schools

    ERIC Educational Resources Information Center

    Martin, Alexis; McAlear, Frieda; Scott, Allison

    2015-01-01

    "Path Not Found: Disparities in Access to Computer Science Courses in California High Schools" exposes one of the foundational causes of underrepresentation in computing: disparities in access to computer science courses in California's public high schools. This report provides new, detailed data on these disparities by student body…

  11. Implicit Theories of Creativity in Computer Science in the United States and China

    ERIC Educational Resources Information Center

    Tang, Chaoying; Baer, John; Kaufman, James C.

    2015-01-01

    To study implicit concepts of creativity in computer science in the United States and mainland China, we first asked 308 Chinese computer scientists for adjectives that would describe a creative computer scientist. Computer scientists and non-computer scientists from China (N = 1069) and the United States (N = 971) then rated how well those…

  12. Computational challenges in atomic, molecular and optical physics.

    PubMed

    Taylor, Kenneth T

    2002-06-15

    Six challenges are discussed. These are the laser-driven helium atom; the laser-driven hydrogen molecule and hydrogen molecular ion; electron scattering (with ionization) from one-electron atoms; the vibrational and rotational structure of molecules such as H(3)(+) and water at their dissociation limits; laser-heated clusters; and quantum degeneracy and Bose-Einstein condensation. The first four concern fundamental few-body systems where use of high-performance computing (HPC) is currently making possible accurate modelling from first principles. This leads to reliable predictions and support for laboratory experiment as well as true understanding of the dynamics. Important aspects of these challenges addressable only via a terascale facility are set out. Such a facility makes the last two challenges in the above list meaningfully accessible for the first time, and the scientific interest together with the prospective role for HPC in these is emphasized.

  13. Lightweight computational steering of very large scale molecular dynamics simulations

    SciTech Connect

    Beazley, D.M.; Lomdahl, P.S.

    1996-09-01

    We present a computational steering approach for controlling, analyzing, and visualizing very large scale molecular dynamics simulations involving tens to hundreds of millions of atoms. Our approach relies on extensible scripting languages and an easy to use tool for building extensions and modules. The system is extremely easy to modify, works with existing C code, is memory efficient, and can be used from inexpensive workstations and networks. We demonstrate how we have used this system to manipulate data from production MD simulations involving as many as 104 million atoms running on the CM-5 and Cray T3D. We also show how this approach can be used to build systems that integrate common scripting languages (including Tcl/Tk, Perl, and Python), simulation code, user extensions, and commercial data analysis packages.

  14. Curricular Influences on Female Afterschool Facilitators' Computer Science Interests and Career Choices

    NASA Astrophysics Data System (ADS)

    Koch, Melissa; Gorges, Torie

    2016-10-01

    Underrepresented populations such as women, African-Americans, and Latinos/as often come to STEM (science, technology, engineering, and mathematics) careers by less traditional paths than White and Asian males. To better understand how and why women might shift toward STEM, particularly computer science, careers, we investigated the education and career direction of afterschool facilitators, primarily women of color in their twenties and thirties, who taught Build IT, an afterschool computer science curriculum for middle school girls. Many of these women indicated that implementing Build IT had influenced their own interest in technology and computer science and in some cases had resulted in their intent to pursue technology and computer science education. We wanted to explore the role that teaching Build IT may have played in activating or reactivating interest in careers in computer science and to see whether in the years following implementation of Build IT, these women pursued STEM education and/or careers. We reached nine facilitators who implemented the program in 2011-12 or shortly after. Many indicated that while facilitating Build IT, they learned along with the participants, increasing their interest in and confidence with technology and computer science. Seven of the nine participants pursued further STEM or computer science learning or modified their career paths to include more of a STEM or computer science focus. Through interviews, we explored what aspects of Build IT influenced these facilitators' interest and confidence in STEM and when relevant their pursuit of technology and computer science education and careers.

  15. Curricular Influences on Female Afterschool Facilitators' Computer Science Interests and Career Choices

    NASA Astrophysics Data System (ADS)

    Koch, Melissa; Gorges, Torie

    2016-07-01

    Underrepresented populations such as women, African-Americans, and Latinos/as often come to STEM (science, technology, engineering, and mathematics) careers by less traditional paths than White and Asian males. To better understand how and why women might shift toward STEM, particularly computer science, careers, we investigated the education and career direction of afterschool facilitators, primarily women of color in their twenties and thirties, who taught Build IT, an afterschool computer science curriculum for middle school girls. Many of these women indicated that implementing Build IT had influenced their own interest in technology and computer science and in some cases had resulted in their intent to pursue technology and computer science education. We wanted to explore the role that teaching Build IT may have played in activating or reactivating interest in careers in computer science and to see whether in the years following implementation of Build IT, these women pursued STEM education and/or careers. We reached nine facilitators who implemented the program in 2011-12 or shortly after. Many indicated that while facilitating Build IT, they learned along with the participants, increasing their interest in and confidence with technology and computer science. Seven of the nine participants pursued further STEM or computer science learning or modified their career paths to include more of a STEM or computer science focus. Through interviews, we explored what aspects of Build IT influenced these facilitators' interest and confidence in STEM and when relevant their pursuit of technology and computer science education and careers.

  16. On agent-based modeling and computational social science

    PubMed Central

    Conte, Rosaria; Paolucci, Mario

    2014-01-01

    In the first part of the paper, the field of agent-based modeling (ABM) is discussed focusing on the role of generative theories, aiming at explaining phenomena by growing them. After a brief analysis of the major strengths of the field some crucial weaknesses are analyzed. In particular, the generative power of ABM is found to have been underexploited, as the pressure for simple recipes has prevailed and shadowed the application of rich cognitive models. In the second part of the paper, the renewal of interest for Computational Social Science (CSS) is focused upon, and several of its variants, such as deductive, generative, and complex CSS, are identified and described. In the concluding remarks, an interdisciplinary variant, which takes after ABM, reconciling it with the quantitative one, is proposed as a fundamental requirement for a new program of the CSS. PMID:25071642

  17. Computational Social Science: Exciting Progress and Future Challenges

    NASA Astrophysics Data System (ADS)

    Watts, Duncan

    The past 15 years have witnessed a remarkable increase in both the scale and scope of social and behavioral data available to researchers, leading some to herald the emergence of a new field: ``computational social science.'' Against these exciting developments stands a stubborn fact: that in spite of many thousands of published papers, there has been surprisingly little progress on the ``big'' questions that motivated the field in the first place--questions concerning systemic risk in financial systems, problem solving in complex organizations, and the dynamics of epidemics or social movements, among others. In this talk I highlight some examples of research that would not have been possible just a handful of years ago and that illustrate the promise of CSS. At the same time, they illustrate its limitations. I then conclude with some thoughts on how CSS can bridge the gap between its current state and its potential.

  18. Extreme value statistics and traveling fronts: application to computer science.

    PubMed

    Majumdar, Satya N; Krapivsky, P L

    2002-03-01

    We study the statistics of height and balanced height in the binary search tree problem in computer science. The search tree problem is first mapped to a fragmentation problem that is then further mapped to a modified directed polymer problem on a Cayley tree. We employ the techniques of traveling fronts to solve the polymer problem and translate back to derive exact asymptotic properties in the original search tree problem. The second mapping allows us not only to again derive the already known results for random binary trees but to obtain exact results for search trees where the entries arrive according to an arbitrary distribution, not necessarily randomly. Besides it allows us to derive the asymptotic shape of the full probability distribution of height and not just its moments. Our results are then generalized to m-ary search trees with arbitrary distribution.

  19. Integrating ethical topics in a traditional computer science course

    SciTech Connect

    Winrich, L.B.

    1994-12-31

    It is never hard to find additional, often unconventional, topics which seem to beg inclusion in standard courses. A dynamic discipline like computer science usually provides a steady stream of new technical ideas to vie for time and attention with more traditional material. As difficult as it may be to keep standard CS courses up-to-date with technical innovations, it often seems even more difficult to include non-technical topics even when there is universal agreement on their importance, Inevitably the question of whether or not such inclusion will compromise the technical content of the course arises. This paper describes an attempt to include two such topics in a traditional course in data structures. The two topics are writing and ethics and, although the effort concentrates on the inclusion of ethical questions in a standard CS course, writing is the vehicle for accomplishing this goal. Furthermore, the inclusion writing in the CS curriculum is certainly recognized as a desirable outcome.

  20. Japanese technology assessment: Computer science, opto- and microelectronics mechatronics, biotechnology

    SciTech Connect

    Brandin, D.; Wieder, H.; Spicer, W.; Nevins, J.; Oxender, D.

    1986-01-01

    The series studies Japanese research and development in four high-technology areas - computer science, opto and microelectronics, mechatronics (a term created by the Japanese to describe the union of mechanical and electronic engineering to produce the next generation of machines, robots, and the like), and biotechnology. The evaluations were conducted by panels of U.S. scientists - chosen from academia, government, and industry - actively involved in research in areas of expertise. The studies were prepared for the purpose of aiding the U.S. response to Japan's technological challenge. The main focus of the assessments is on the current status and long-term direction and emphasis of Japanese research and development. Other aspects covered include evolution of the state of the art; identification of Japanese researchers, R and D organizations, and resources; and comparative U.S. efforts. The general time frame of the studies corresponds to future industrial applications and potential commercial impacts spanning approximately the next two decades.

  1. Computer Science Teacher Professional Development in the United States: A Review of Studies Published between 2004 and 2014

    ERIC Educational Resources Information Center

    Menekse, Muhsin

    2015-01-01

    While there has been a remarkable interest to make computer science a core K-12 academic subject in the United States, there is a shortage of K-12 computer science teachers to successfully implement computer sciences courses in schools. In order to enhance computer science teacher capacity, training programs have been offered through teacher…

  2. The role of the computer in science fair projects: Current status and potential

    SciTech Connect

    Trainor, M.S.

    1991-01-01

    The need for more students to enter the field of science is acute in the nation, and science fair projects provide a motivational mechanism to entice students into pursuing scientific careers. Computers play a major role in science today. Because computers are a major source of entertainment for our children, one would expect them to play a significant role in many science fair projects. This study investigated current and potential uses of computers in science fair projects and incorporated an informal case study of scientists, teachers, and students involved in science fair projects from a highly scientific community. Interviews, a survey, and observations were conducted. Results indicated that most projects either do not use or inadequately use computers and that a significant potential for more effective use of computers for science fair projects exists.

  3. [Activities of Institute for Computer Applications in Science and Engineering (ICASE)

    NASA Technical Reports Server (NTRS)

    Bushnell, Dennis M. (Technical Monitor)

    2001-01-01

    This report summarizes research conducted at ICASE in applied mathematics, fluid mechanics, computer science, and structures and material sciences during the period April 1, 2000 through September 30, 2000.

  4. Computational Exposure Science: An Emerging Discipline to Support 21st-Century Risk Assessment

    EPA Science Inventory

    Background: Computational exposure science represents a frontier of environmental science that is emerging and quickly evolving.Objectives: In this commentary, we define this burgeoning discipline, describe a framework for implementation, and review some key ongoing research elem...

  5. SCEC Earthquake System Science Using High Performance Computing

    NASA Astrophysics Data System (ADS)

    Maechling, P. J.; Jordan, T. H.; Archuleta, R.; Beroza, G.; Bielak, J.; Chen, P.; Cui, Y.; Day, S.; Deelman, E.; Graves, R. W.; Minster, J. B.; Olsen, K. B.

    2008-12-01

    The SCEC Community Modeling Environment (SCEC/CME) collaboration performs basic scientific research using high performance computing with the goal of developing a predictive understanding of earthquake processes and seismic hazards in California. SCEC/CME research areas including dynamic rupture modeling, wave propagation modeling, probabilistic seismic hazard analysis (PSHA), and full 3D tomography. SCEC/CME computational capabilities are organized around the development and application of robust, re- usable, well-validated simulation systems we call computational platforms. The SCEC earthquake system science research program includes a wide range of numerical modeling efforts and we continue to extend our numerical modeling codes to include more realistic physics and to run at higher and higher resolution. During this year, the SCEC/USGS OpenSHA PSHA computational platform was used to calculate PSHA hazard curves and hazard maps using the new UCERF2.0 ERF and new 2008 attenuation relationships. Three SCEC/CME modeling groups ran 1Hz ShakeOut simulations using different codes and computer systems and carefully compared the results. The DynaShake Platform was used to calculate several dynamic rupture-based source descriptions equivalent in magnitude and final surface slip to the ShakeOut 1.2 kinematic source description. A SCEC/CME modeler produced 10Hz synthetic seismograms for the ShakeOut 1.2 scenario rupture by combining 1Hz deterministic simulation results with 10Hz stochastic seismograms. SCEC/CME modelers ran an ensemble of seven ShakeOut-D simulations to investigate the variability of ground motions produced by dynamic rupture-based source descriptions. The CyberShake Platform was used to calculate more than 15 new probabilistic seismic hazard analysis (PSHA) hazard curves using full 3D waveform modeling and the new UCERF2.0 ERF. The SCEC/CME group has also produced significant computer science results this year. Large-scale SCEC/CME high performance codes

  6. Enabling Efficient Climate Science Workflows in High Performance Computing Environments

    NASA Astrophysics Data System (ADS)

    Krishnan, H.; Byna, S.; Wehner, M. F.; Gu, J.; O'Brien, T. A.; Loring, B.; Stone, D. A.; Collins, W.; Prabhat, M.; Liu, Y.; Johnson, J. N.; Paciorek, C. J.

    2015-12-01

    A typical climate science workflow often involves a combination of acquisition of data, modeling, simulation, analysis, visualization, publishing, and storage of results. Each of these tasks provide a myriad of challenges when running on a high performance computing environment such as Hopper or Edison at NERSC. Hurdles such as data transfer and management, job scheduling, parallel analysis routines, and publication require a lot of forethought and planning to ensure that proper quality control mechanisms are in place. These steps require effectively utilizing a combination of well tested and newly developed functionality to move data, perform analysis, apply statistical routines, and finally, serve results and tools to the greater scientific community. As part of the CAlibrated and Systematic Characterization, Attribution and Detection of Extremes (CASCADE) project we highlight a stack of tools our team utilizes and has developed to ensure that large scale simulation and analysis work are commonplace and provide operations that assist in everything from generation/procurement of data (HTAR/Globus) to automating publication of results to portals like the Earth Systems Grid Federation (ESGF), all while executing everything in between in a scalable environment in a task parallel way (MPI). We highlight the use and benefit of these tools by showing several climate science analysis use cases they have been applied to.

  7. Enabling Wide-Scale Computer Science Education through Improved Automated Assessment Tools

    NASA Astrophysics Data System (ADS)

    Boe, Bryce A.

    There is a proliferating demand for newly trained computer scientists as the number of computer science related jobs continues to increase. University programs will only be able to train enough new computer scientists to meet this demand when two things happen: when there are more primary and secondary school students interested in computer science, and when university departments have the resources to handle the resulting increase in enrollment. To meet these goals, significant effort is being made to both incorporate computational thinking into existing primary school education, and to support larger university computer science class sizes. We contribute to this effort through the creation and use of improved automated assessment tools. To enable wide-scale computer science education we do two things. First, we create a framework called Hairball to support the static analysis of Scratch programs targeted for fourth, fifth, and sixth grade students. Scratch is a popular building-block language utilized to pique interest in and teach the basics of computer science. We observe that Hairball allows for rapid curriculum alterations and thus contributes to wide-scale deployment of computer science curriculum. Second, we create a real-time feedback and assessment system utilized in university computer science classes to provide better feedback to students while reducing assessment time. Insights from our analysis of student submission data show that modifications to the system configuration support the way students learn and progress through course material, making it possible for instructors to tailor assignments to optimize learning in growing computer science classes.

  8. Longitudinal effects of college type and selectivity on degrees conferred upon undergraduate females in physical science, life science, math and computer science, and social science

    NASA Astrophysics Data System (ADS)

    Stevens, Stacy Mckimm

    There has been much research to suggest that a single-sex college experience for female undergraduate students can increase self-confidence and leadership ability during the college years and beyond. The results of previous studies also suggest that these students achieve in the workforce and enter graduate school at higher rates than their female peers graduating from coeducational institutions. However, some researchers have questioned these findings, suggesting that it is the selectivity level of the colleges rather than the comprised gender of the students that causes these differences. The purpose of this study was to justify the continuation of single-sex educational opportunities for females at the post-secondary level by examining the effects that college selectivity, college type, and time have on the rate of undergraduate females pursuing majors in non-traditional fields. The study examined the percentage of physical science, life science, math and computer science, and social science degrees conferred upon females graduating from women's colleges from 1985-2001, as compared to those at comparable coeducational colleges. Sampling for this study consisted of 42 liberal arts women's (n = 21) and coeducational (n = 21) colleges. Variables included the type of college, the selectivity level of the college, and the effect of time on the percentage of female graduates. Doubly multivariate repeated measures analysis of variance testing revealed significant main effects for college selectivity on social science graduates, and time on both life science and math and computer science graduates. Significant interaction was also found between the college type and time on social science graduates, as well as the college type, selectivity level, and time on math and computer science graduates. Implications of the results and suggestions for further research are discussed.

  9. Molecular metal catalysts on supports: organometallic chemistry meets surface science.

    PubMed

    Serna, Pedro; Gates, Bruce C

    2014-08-19

    -support bonding and structure, which identify the supports as ligands with electron-donor properties that influence reactivity and catalysis. Each of the catalyst design variables has been varied independently, illustrated by mononuclear and tetranuclear iridium on zeolite HY and on MgO and by isostructural rhodium and iridium (diethylene or dicarbonyl) complexes on these supports. The data provide examples resolving the roles of the catalyst design variables and place the catalysis science on a firm foundation of organometallic chemistry linked with surface science. Supported molecular catalysts offer the advantages of characterization in the absence of solvents and with surface-science methods that do not require ultrahigh vacuum. Families of supported metal complexes have been made by replacement of ligands with others from the gas phase. Spectroscopically identified catalytic reaction intermediates help to elucidate catalyst performance and guide design. The methods are illustrated for supported complexes and clusters of rhodium, iridium, osmium, and gold used to catalyze reactions of small molecules that facilitate identification of the ligands present during catalysis: alkene dimerization and hydrogenation, H-D exchange in the reaction of H2 with D2, and CO oxidation. The approach is illustrated with the discovery of a highly active and selective MgO-supported rhodium carbonyl dimer catalyst for hydrogenation of 1,3-butadiene to give butenes. PMID:25036259

  10. Molecular metal catalysts on supports: organometallic chemistry meets surface science.

    PubMed

    Serna, Pedro; Gates, Bruce C

    2014-08-19

    -support bonding and structure, which identify the supports as ligands with electron-donor properties that influence reactivity and catalysis. Each of the catalyst design variables has been varied independently, illustrated by mononuclear and tetranuclear iridium on zeolite HY and on MgO and by isostructural rhodium and iridium (diethylene or dicarbonyl) complexes on these supports. The data provide examples resolving the roles of the catalyst design variables and place the catalysis science on a firm foundation of organometallic chemistry linked with surface science. Supported molecular catalysts offer the advantages of characterization in the absence of solvents and with surface-science methods that do not require ultrahigh vacuum. Families of supported metal complexes have been made by replacement of ligands with others from the gas phase. Spectroscopically identified catalytic reaction intermediates help to elucidate catalyst performance and guide design. The methods are illustrated for supported complexes and clusters of rhodium, iridium, osmium, and gold used to catalyze reactions of small molecules that facilitate identification of the ligands present during catalysis: alkene dimerization and hydrogenation, H-D exchange in the reaction of H2 with D2, and CO oxidation. The approach is illustrated with the discovery of a highly active and selective MgO-supported rhodium carbonyl dimer catalyst for hydrogenation of 1,3-butadiene to give butenes.

  11. Molecular Dynamics Simulations on High-Performance Reconfigurable Computing Systems

    PubMed Central

    CHIU, MATT; HERBORDT, MARTIN C.

    2011-01-01

    The acceleration of molecular dynamics (MD) simulations using high-performance reconfigurable computing (HPRC) has been much studied. Given the intense competition from multicore and GPUs, there is now a question whether MD on HPRC can be competitive. We concentrate here on the MD kernel computation: determining the short-range force between particle pairs. In one part of the study, we systematically explore the design space of the force pipeline with respect to arithmetic algorithm, arithmetic mode, precision, and various other optimizations. We examine simplifications and find that some have little effect on simulation quality. In the other part, we present the first FPGA study of the filtering of particle pairs with nearly zero mutual force, a standard optimization in MD codes. There are several innovations, including a novel partitioning of the particle space, and new methods for filtering and mapping work onto the pipelines. As a consequence, highly efficient filtering can be implemented with only a small fraction of the FPGA’s resources. Overall, we find that, for an Altera Stratix-III EP3ES260, 8 force pipelines running at nearly 200 MHz can fit on the FPGA, and that they can perform at 95% efficiency. This results in an 80-fold per core speed-up for the short-range force, which is likely to make FPGAs highly competitive for MD. PMID:21660208

  12. DZero data-intensive computing on the Open Science Grid

    SciTech Connect

    Abbott, B.; Baranovski, A.; Diesburg, M.; Garzoglio, G.; Kurca, T.; Mhashilkar, P.; /Fermilab

    2007-09-01

    High energy physics experiments periodically reprocess data, in order to take advantage of improved understanding of the detector and the data processing code. Between February and May 2007, the DZero experiment has reprocessed a substantial fraction of its dataset. This consists of half a billion events, corresponding to about 100 TB of data, organized in 300,000 files. The activity utilized resources from sites around the world, including a dozen sites participating to the Open Science Grid consortium (OSG). About 1,500 jobs were run every day across the OSG, consuming and producing hundreds of Gigabytes of data. Access to OSG computing and storage resources was coordinated by the SAM-Grid system. This system organized job access to a complex topology of data queues and job scheduling to clusters, using a SAM-Grid to OSG job forwarding infrastructure. For the first time in the lifetime of the experiment, a data intensive production activity was managed on a general purpose grid, such as OSG. This paper describes the implications of using OSG, where all resources are granted following an opportunistic model, the challenges of operating a data intensive activity over such large computing infrastructure, and the lessons learned throughout the project.

  13. DZero data-intensive computing on the Open Science Grid

    NASA Astrophysics Data System (ADS)

    Abbott, B.; Baranovski, A.; Diesburg, M.; Garzoglio, G.; Kurca, T.; Mhashilkar, P.

    2008-07-01

    High energy physics experiments periodically reprocess data, in order to take advantage of improved understanding of the detector and the data processing code. Between February and May 2007, the DZero experiment has reprocessed a substantial fraction of its dataset. This consists of half a billion events, corresponding to about 100 TB of data, organized in 300,000 files. The activity utilized resources from sites around the world, including a dozen sites participating to the Open Science Grid consortium (OSG). About 1,500 jobs were run every day across the OSG, consuming and producing hundreds of Gigabytes of data. Access to OSG computing and storage resources was coordinated by the SAM-Grid system. This system organized job access to a complex topology of data queues and job scheduling to clusters, using a SAM-Grid to OSG job forwarding infrastructure. For the first time in the lifetime of the experiment, a data intensive production activity was managed on a general purpose grid, such as OSG. This paper describes the implications of using OSG, where all resources are granted following an opportunistic model, the challenges of operating a data intensive activity over such large computing infrastructure, and the lessons learned throughout the project.

  14. Cloud-Based Computational Tools for Earth Science Applications

    NASA Astrophysics Data System (ADS)

    Arendt, A. A.; Fatland, R.; Howe, B.

    2015-12-01

    Earth scientists are increasingly required to think across disciplines and utilize a wide range of datasets in order to solve complex environmental challenges. Although significant progress has been made in distributing data, researchers must still invest heavily in developing computational tools to accommodate their specific domain. Here we document our development of lightweight computational data systems aimed at enabling rapid data distribution, analytics and problem solving tools for Earth science applications. Our goal is for these systems to be easily deployable, scalable and flexible to accommodate new research directions. As an example we describe "Ice2Ocean", a software system aimed at predicting runoff from snow and ice in the Gulf of Alaska region. Our backend components include relational database software to handle tabular and vector datasets, Python tools (NumPy, pandas and xray) for rapid querying of gridded climate data, and an energy and mass balance hydrological simulation model (SnowModel). These components are hosted in a cloud environment for direct access across research teams, and can also be accessed via API web services using a REST interface. This API is a vital component of our system architecture, as it enables quick integration of our analytical tools across disciplines, and can be accessed by any existing data distribution centers. We will showcase several data integration and visualization examples to illustrate how our system has expanded our ability to conduct cross-disciplinary research.

  15. TerraFERMA: Harnessing Advanced Computational Libraries in Earth Science

    NASA Astrophysics Data System (ADS)

    Wilson, C. R.; Spiegelman, M.; van Keken, P.

    2012-12-01

    Many important problems in Earth sciences can be described by non-linear coupled systems of partial differential equations. These "multi-physics" problems include thermo-chemical convection in Earth and planetary interiors, interactions of fluids and magmas with the Earth's mantle and crust and coupled flow of water and ice. These problems are of interest to a large community of researchers but are complicated to model and understand. Much of this complexity stems from the nature of multi-physics where small changes in the coupling between variables or constitutive relations can lead to radical changes in behavior, which in turn affect critical computational choices such as discretizations, solvers and preconditioners. To make progress in understanding such coupled systems requires a computational framework where multi-physics problems can be described at a high-level while maintaining the flexibility to easily modify the solution algorithm. Fortunately, recent advances in computational science provide a basis for implementing such a framework. Here we present the Transparent Finite Element Rapid Model Assembler (TerraFERMA), which leverages several advanced open-source libraries for core functionality. FEniCS (fenicsproject.org) provides a high level language for describing the weak forms of coupled systems of equations, and an automatic code generator that produces finite element assembly code. PETSc (www.mcs.anl.gov/petsc) provides a wide range of scalable linear and non-linear solvers that can be composed into effective multi-physics preconditioners. SPuD (amcg.ese.ic.ac.uk/Spud) is an application neutral options system that provides both human and machine-readable interfaces based on a single xml schema. Our software integrates these libraries and provides the user with a framework for exploring multi-physics problems. A single options file fully describes the problem, including all equations, coefficients and solver options. Custom compiled applications are

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

    SciTech Connect

    1996-11-01

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

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

    SciTech Connect

    1996-06-01

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

  18. Girls in computer science: A female only introduction class in high school

    NASA Astrophysics Data System (ADS)

    Drobnis, Ann W.

    This study examined the impact of an all girls' classroom environment in a high school introductory computer science class on the student's attitudes towards computer science and their thoughts on future involvement with computer science. It was determined that an all girls' introductory class could impact the declining female enrollment and female students' efficacy towards computer science. This research was conducted in a summer school program through a regional magnet school for science and technology which these students attend during the school year. Three different groupings of students were examined for the research: female students in an all girls' class, female students in mixed-gender classes and male students in mixed-gender classes. A survey, Attitudes about Computers and Computer Science (ACCS), was designed to obtain an understanding of the students' thoughts, preconceptions, attitude, knowledge of computer science, and future intentions around computer science, both in education and career. Students in all three groups were administered the ACCS prior to taking the class and upon completion of the class. In addition, students in the all girls' class wrote in a journal throughout the course, and some of those students were also interviewed upon completion of the course. The data was analyzed using quantitative and qualitative techniques. While there were no major differences found in the quantitative data, it was determined that girls in the all girls' class were truly excited by what they had learned and were more open to the idea of computer science being a part of their future.

  19. Learning Life Sciences: Design and Development of a Virtual Molecular Biology Learning Lab

    ERIC Educational Resources Information Center

    Zumbach, Joerg; Schmitt, Stefanie; Reimann, Peter; Starkloff, Philipp

    2006-01-01

    The life sciences, in particular molecular genetics, have become a pivotal area of research and innovation, and at the same time are amongst the most controversially discussed in today's society. Despite this discussion, the demand for life science expertise increases rapidly, creating a growing need for life science education in particular and…

  20. The effects of integrating service learning into computer science: an inter-institutional longitudinal study

    NASA Astrophysics Data System (ADS)

    Payton, Jamie; Barnes, Tiffany; Buch, Kim; Rorrer, Audrey; Zuo, Huifang

    2015-07-01

    This study is a follow-up to one published in computer science education in 2010 that reported preliminary results showing a positive impact of service learning on student attitudes associated with success and retention in computer science. That paper described how service learning was incorporated into a computer science course in the context of the Students & Technology in Academia, Research, and Service (STARS) Alliance, an NSF-supported broadening participation in computing initiative that aims to diversify the computer science pipeline through innovative pedagogy and inter-institutional partnerships. The current paper describes how the STARS Alliance has expanded to diverse institutions, all using service learning as a vehicle for broadening participation in computing and enhancing attitudes and behaviors associated with student success. Results supported the STARS model of service learning for enhancing computing efficacy and computing commitment and for providing diverse students with many personal and professional development benefits.

  1. Computation of Dielectric Response in Molecular Solids for High Capacitance Organic Dielectrics.

    PubMed

    Heitzer, Henry M; Marks, Tobin J; Ratner, Mark A

    2016-09-20

    The dielectric response of a material is central to numerous processes spanning the fields of chemistry, materials science, biology, and physics. Despite this broad importance across these disciplines, describing the dielectric environment of a molecular system at the level of first-principles theory and computation remains a great challenge and is of importance to understand the behavior of existing systems as well as to guide the design and synthetic realization of new ones. Furthermore, with recent advances in molecular electronics, nanotechnology, and molecular biology, it has become necessary to predict the dielectric properties of molecular systems that are often difficult or impossible to measure experimentally. In these scenarios, it is would be highly desirable to be able to determine dielectric response through efficient, accurate, and chemically informative calculations. A good example of where theoretical modeling of dielectric response would be valuable is in the development of high-capacitance organic gate dielectrics for unconventional electronics such as those that could be fabricated by high-throughput printing techniques. Gate dielectrics are fundamental components of all transistor-based logic circuitry, and the combination high dielectric constant and nanoscopic thickness (i.e., high capacitance) is essential to achieving high switching speeds and low power consumption. Molecule-based dielectrics offer the promise of cheap, flexible, and mass producible electronics when used in conjunction with unconventional organic or inorganic semiconducting materials to fabricate organic field effect transistors (OFETs). The molecular dielectrics developed to date typically have limited dielectric response, which results in low capacitances, translating into poor performance of the resulting OFETs. Furthermore, the development of better performing dielectric materials has been hindered by the current highly empirical and labor-intensive pace of synthetic

  2. Computation of Dielectric Response in Molecular Solids for High Capacitance Organic Dielectrics.

    PubMed

    Heitzer, Henry M; Marks, Tobin J; Ratner, Mark A

    2016-09-20

    The dielectric response of a material is central to numerous processes spanning the fields of chemistry, materials science, biology, and physics. Despite this broad importance across these disciplines, describing the dielectric environment of a molecular system at the level of first-principles theory and computation remains a great challenge and is of importance to understand the behavior of existing systems as well as to guide the design and synthetic realization of new ones. Furthermore, with recent advances in molecular electronics, nanotechnology, and molecular biology, it has become necessary to predict the dielectric properties of molecular systems that are often difficult or impossible to measure experimentally. In these scenarios, it is would be highly desirable to be able to determine dielectric response through efficient, accurate, and chemically informative calculations. A good example of where theoretical modeling of dielectric response would be valuable is in the development of high-capacitance organic gate dielectrics for unconventional electronics such as those that could be fabricated by high-throughput printing techniques. Gate dielectrics are fundamental components of all transistor-based logic circuitry, and the combination high dielectric constant and nanoscopic thickness (i.e., high capacitance) is essential to achieving high switching speeds and low power consumption. Molecule-based dielectrics offer the promise of cheap, flexible, and mass producible electronics when used in conjunction with unconventional organic or inorganic semiconducting materials to fabricate organic field effect transistors (OFETs). The molecular dielectrics developed to date typically have limited dielectric response, which results in low capacitances, translating into poor performance of the resulting OFETs. Furthermore, the development of better performing dielectric materials has been hindered by the current highly empirical and labor-intensive pace of synthetic

  3. Gender and Equity Issues in Computer-Based Science Assessment.

    ERIC Educational Resources Information Center

    Cheek, Dennis W.; Agruso, Susan

    1995-01-01

    Suggests that computer and related technologies as tools for teaching, learning, and assessment are neither gender neutral nor benign in effect. Examines computers, equity, and access issues, computers as a technology, and the implications for computer-based assessment. (LZ)

  4. ISIS muons for materials and molecular science studies

    NASA Astrophysics Data System (ADS)

    King, Philip J. C.; de Renzi, Roberto; Cottrell, Stephen P.; Hillier, Adrian D.; Cox, Stephen F. J.

    2013-12-01

    This paper marks the first 25 years of muon production at ISIS and the creation in that time of a facility dedicated to the use of these elementary particles as unique microscopic probes in condensed matter and molecular science. It introduces the basic techniques of muon spin rotation, relaxation and resonance, collectively known as μSR, that were already in use by specialist groups at other accelerator labs by the mid-1980s. It describes how these techniques have been implemented and made available at ISIS, beginning in 1987, and how they have evolved and improved since then. Ever widening applications embrace magnetism, superconductivity, interstitial diffusion and charge transport, semiconductors and dielectrics, chemical physics and radical chemistry. Over these first 25 years, a fully supported user facility has been established, open to all academic and industrial users. It presently comprises four scheduled instruments, optimized for different types of measurement, together with auxiliary equipment for radiofrequency or microwave spin manipulation and future plans for pump-probe laser excitation.

  5. Building professional identity as computer science teachers: Supporting high school computer science teachers through reflection and community building

    NASA Astrophysics Data System (ADS)

    Ni, Lijun

    Computing education requires qualified computing teachers. The reality is that too few high schools in the U.S. have computing/computer science teachers with formal computer science (CS) training, and many schools do not have CS teacher at all. Moreover, teacher retention rate is often low. Beginning teacher attrition rate is particularly high in secondary education. Therefore, in addition to the need for preparing new CS teachers, we also need to support those teachers we have recruited and trained to become better teachers and continue to teach CS. Teacher education literature, especially teacher identity theory, suggests that a strong sense of teacher identity is a major indicator or feature of committed, qualified teachers. However, under the current educational system in the U.S., it could be challenging to establish teacher identity for high school (HS) CS teachers, e.g., due to a lack of teacher certification for CS. This thesis work centers upon understanding the sense of identity HS CS teachers hold and exploring ways of supporting their identity development through a professional development program: the Disciplinary Commons for Computing Educators (DCCE). DCCE has a major focus on promoting reflection on teaching practice and community building. With scaffolded activities such as course portfolio creation, peer review and peer observation among a group of HS CS teachers, it offers opportunities for CS teachers to explicitly reflect on and narrate their teaching, which is a central process of identity building through their participation within the community. In this thesis research, I explore the development of CS teacher identity through professional development programs. I first conducted an interview study with local HS CS teachers to understand their sense of identity and factors influencing their identity formation. I designed and enacted the professional program (DCCE) and conducted case studies with DCCE participants to understand how their

  6. Representing and analysing molecular and cellular function using the computer.

    PubMed

    van Helden, J; Naim, A; Mancuso, R; Eldridge, M; Wernisch, L; Gilbert, D; Wodak, S J

    2000-01-01

    Determining the biological function of a myriad of genes, and understanding how they interact to yield a living cell, is the major challenge of the post genome-sequencing era. The complexity of biological systems is such that this cannot be envisaged without the help of powerful computer systems capable of representing and analysing the intricate networks of physical and functional interactions between the different cellular components. In this review we try to provide the reader with an appreciation of where we stand in this regard. We discuss some of the inherent problems in describing the different facets of biological function, give an overview of how information on function is currently represented in the major biological databases, and describe different systems for organising and categorising the functions of gene products. In a second part, we present a new general data model, currently under development, which describes information on molecular function and cellular processes in a rigorous manner. The model is capable of representing a large variety of biochemical processes, including metabolic pathways, regulation of gene expression and signal transduction. It also incorporates taxonomies for categorising molecular entities, interactions and processes, and it offers means of viewing the information at different levels of resolution, and dealing with incomplete knowledge. The data model has been implemented in the database on protein function and cellular processes 'aMAZE' (http://www.ebi.ac.uk/research/pfbp/), which presently covers metabolic pathways and their regulation. Several tools for querying, displaying, and performing analyses on such pathways are briefly described in order to illustrate the practical applications enabled by the model.

  7. Getting at the Join: Integrating Astrophysics and Astronomy in Computer Science Coursework

    NASA Astrophysics Data System (ADS)

    Austin, S. A.; Zirbel, E. L.; Johnson, L. P.

    2001-05-01

    Scientific computing in the traditional Computer Science curriculum typically involves the application of methods across the disciplines of both Engineering and the Physical Sciences. Typical applications detach methods and computational techniques from the underlying science. As part of a OSS-funded educational initiative for Minority Institutions, we are exploring the integration and applications of Astronomy as part of an experimental project course. The exploratory course integrates fundamental background material in Astronomy together with computational methods used to generate graphical simulations of underlying physical concepts. Students participating in the course are advanced Computer Science majors with Physics minors interested in combining the two areas. The course is led by faculty in Astrophysics and Computer Science. Examples of some of the student' projects will be provided with some discussion of the challenges and opportunities posed by this interdisciplinary approach. [Supported by NASA/OSS

  8. "Simulated molecular evolution" or computer-generated artifacts?

    PubMed

    Darius, F; Rojas, R

    1994-11-01

    1. The authors define a function with value 1 for the positive examples and 0 for the negative ones. They fit a continuous function but do not deal at all with the error margin of the fit, which is almost as large as the function values they compute. 2. The term "quality" for the value of the fitted function gives the impression that some biological significance is associated with values of the fitted function strictly between 0 and 1, but there is no justification for this kind of interpretation and finding the point where the fit achieves its maximum does not make sense. 3. By neglecting the error margin the authors try to optimize the fitted function using differences in the second, third, fourth, and even fifth decimal place which have no statistical significance. 4. Even if such a fit could profit from more data points, the authors should first prove that the region of interest has some kind of smoothness, that is, that a continuous fit makes any sense at all. 5. "Simulated molecular evolution" is a misnomer. We are dealing here with random search. Since the margin of error is so large, the fitted function does not provide statistically significant information about the points in search space where strings with cleavage sites could be found. This implies that the method is a highly unreliable stochastic search in the space of strings, even if the neural network is capable of learning some simple correlations. 6. Classical statistical methods are for these kind of problems with so few data points clearly superior to the neural networks used as a "black box" by the authors, which in the way they are structured provide a model with an error margin as large as the numbers being computed.7. And finally, even if someone would provide us with a function which separates strings with cleavage sites from strings without them perfectly, so-called simulated molecular evolution would not be better than random selection.Since a perfect fit would only produce exactly ones or

  9. Alliance for Computational Science Collaboration HBCU Partnership at Fisk University. Final Report 2001

    SciTech Connect

    Collins, W. E.

    2004-08-16

    Computational Science plays a big role in research and development in mathematics, science, engineering and biomedical disciplines. The Alliance for Computational Science Collaboration (ACSC) has the goal of training African-American and other minority scientists in the computational science field for eventual employment with the Department of Energy (DOE). The involvements of Historically Black Colleges and Universities (HBCU) in the Alliance provide avenues for producing future DOE African-American scientists. Fisk University has been participating in this program through grants from the DOE. The DOE grant supported computational science activities at Fisk University. The research areas included energy related projects, distributed computing, visualization of scientific systems and biomedical computing. Students' involvement in computational science research included undergraduate summer research at Oak Ridge National Lab, on-campus research involving the participation of undergraduates, participation of undergraduate and faculty members in workshops, and mentoring of students. These activities enhanced research and education in computational science, thereby adding to Fisk University's spectrum of research and educational capabilities. Among the successes of the computational science activities are the acceptance of three undergraduate students to graduate schools with full scholarships beginning fall 2002 (one for master degree program and two for Doctoral degree program).

  10. Recent Advances and Issues in Computers. Oryx Frontiers of Science Series.

    ERIC Educational Resources Information Center

    Gay, Martin K.

    Discussing recent issues in computer science, this book contains 11 chapters covering: (1) developments that have the potential for changing the way computers operate, including microprocessors, mass storage systems, and computing environments; (2) the national computational grid for high-bandwidth, high-speed collaboration among scientists, and…

  11. Exposure Science and the US EPA National Center for Computational Toxicology

    EPA Science Inventory

    The emerging field of computational toxicology applies mathematical and computer models and molecular biological and chemical approaches to explore both qualitative and quantitative relationships between sources of environmental pollutant exposure and adverse health outcomes. The...

  12. Biomolecular computation with molecular beacons for quantitative analysis of target nucleic acids.

    PubMed

    Lim, Hee-Woong; Lee, Seung Hwan; Yang, Kyung-Ae; Yoo, Suk-In; Park, Tai Hyun; Zhang, Byoung-Tak

    2013-01-01

    Molecular beacons are efficient and useful tools for quantitative detection of specific target nucleic acids. Thanks to their simple protocol, molecular beacons have great potential as substrates for biomolecular computing. Here we present a molecular beacon-based biomolecular computing method for quantitative detection and analysis of target nucleic acids. Whereas the conventional quantitative assays using fluorescent dyes have been designed for single target detection or multiplexed detection, the proposed method enables us not only to detect multiple targets but also to compute their quantitative information by weighted-sum of the targets. The detection and computation are performed on a molecular level simultaneously, and the outputs are detected as fluorescence signals. Experimental results show the feasibility and effectiveness of our weighted detection and linear combination method using molecular beacons. Our method can serve as a primitive operation of molecular pattern analysis, and we demonstrate successful binary classifications of molecular patterns made of synthetic oligonucleotide DNA molecules.

  13. Bio++: efficient extensible libraries and tools for computational molecular evolution.

    PubMed

    Guéguen, Laurent; Gaillard, Sylvain; Boussau, Bastien; Gouy, Manolo; Groussin, Mathieu; Rochette, Nicolas C; Bigot, Thomas; Fournier, David; Pouyet, Fanny; Cahais, Vincent; Bernard, Aurélien; Scornavacca, Céline; Nabholz, Benoît; Haudry, Annabelle; Dachary, Loïc; Galtier, Nicolas; Belkhir, Khalid; Dutheil, Julien Y

    2013-08-01

    Efficient algorithms and programs for the analysis of the ever-growing amount of biological sequence data are strongly needed in the genomics era. The pace at which new data and methodologies are generated calls for the use of pre-existing, optimized-yet extensible-code, typically distributed as libraries or packages. This motivated the Bio++ project, aiming at developing a set of C++ libraries for sequence analysis, phylogenetics, population genetics, and molecular evolution. The main attractiveness of Bio++ is the extensibility and reusability of its components through its object-oriented design, without compromising the computer-efficiency of the underlying methods. We present here the second major release of the libraries, which provides an extended set of classes and methods. These extensions notably provide built-in access to sequence databases and new data structures for handling and manipulating sequences from the omics era, such as multiple genome alignments and sequencing reads libraries. More complex models of sequence evolution, such as mixture models and generic n-tuples alphabets, are also included.

  14. Algorithms for computer detection of symmetry elements in molecular systems.

    PubMed

    Beruski, Otávio; Vidal, Luciano N

    2014-02-01

    Simple procedures for the location of proper and improper rotations and reflexion planes are presented. The search is performed with a molecule divided into subsets of symmetrically equivalent atoms (SEA) which are analyzed separately as if they were a single molecule. This approach is advantageous in many aspects. For instance, in those molecules that are symmetric rotors, the number of atoms and the inertia tensor of the SEA provide one straight way to find proper rotations of any order. The algorithms are invariant to the molecular orientation and their computational cost is low, because the main information required to find symmetry elements is interatomic distances and the principal moments of the SEA. For example, our Fortran implementation, running on a single processor, took only a few seconds to locate all 120 symmetry operations of the large and highly symmetrical fullerene C720, belonging to the Ih point group. Finally, we show how the interatomic distances matrix of a slightly unsymmetrical molecule is used to symmetrize its geometry. PMID:24403016

  15. From computational materials science to nanoscale device physics

    NASA Astrophysics Data System (ADS)

    Ghosh, Avik

    2008-10-01

    I will outline formal, computational and device level challenges for modeling and simulation of nanoelectronic devices and systems. Formal challenges involve developing the basic equations for quantum transport in the presence of strong many-body correlations (Coulomb Blockade), incoherent scattering (phonons) and time-dependent effects at the nano-micro interface (hysteretic switching and random telegraph noise). Computational challenges involve translating these equations into quantitative, predictive models, particularly at surfaces and interfaces, where we need practical semi-empirical descriptions with transferable parameters to handle hybrid regions. In addition, we need multiscaling and embedding techniques to merge these models with more detailed ``ab-initio'' descriptions of chemically significant moieties. Finally, Device level challenges involve identifying fundamental limits of existing device paradigms, such as molecular FETs, as well as exploring novel device operational principles. I will touch upon the fundamental issues that arise in context of each challenge, and possible means of solving them. I will then apply these ideas to a specific device architecture, namely, an ordered array of quantum dots grown on the surface of a nanoscale silicon transistor. All of the challenges identified above manifest themselves prominently in this geometry that operates at the nano-micro interface. Specifically, I will discuss how the strongly correlated electrons in the nanoscale dots ``talk'' to their weakly interacting macroscopic counterparts, how the interfacial electronic structure captures both long-ranged band correlations and short-ranged chemical correlations, and how the tunable coupling with the localized dot degrees of freedom can lead to novel physics, such as the experimentally observed blocking and unblocking of a nanotube current by correlated interactions between multiple oxide traps.

  16. How students measure up: An assessment instrument for introductory computer science

    NASA Astrophysics Data System (ADS)

    Decker, Adrienne

    This dissertation presents an assessment instrument specifically designed for programming-first introductory sequences in computer science as given in Computing Curricula 2001: Computer Science Volume. The first-year computer science course has been the focus of many recent innovations and many recent debates in the computer science curriculum. There is significant disagreement as to effective methodology in the first year of computing, and there has been no shortage of ideas as to what predicts student success in the first year of the computing curriculum. However, most investigations into predictors of success lack an appropriately validated assessment instrument to support or refute their findings. This is presumably due to the fact that there are very few validated assessment instruments available for assessing student performance in the first year of computing instruction. The instrument presented here is not designed to test particular language constructs, but rather the underlying principles of the first year of computing instruction. It has been administered to students at the end of their first year of an introductory computer science curriculum. Data needed for analysis of the instrument for reliability and validity was collected and analyzed. Use of this instrument enables validated assessment of student progress at the end of their first year, and also enables the study of further innovations in the curriculum for the first year computer science courses.

  17. Information security: where computer science, economics and psychology meet.

    PubMed

    Anderson, Ross; Moore, Tyler

    2009-07-13

    Until ca. 2000, information security was seen as a technological discipline, based on computer science but with mathematics helping in the design of ciphers and protocols. That perspective started to change as researchers and practitioners realized the importance of economics. As distributed systems are increasingly composed of machines that belong to principals with divergent interests, incentives are becoming as important to dependability as technical design. A thriving new field of information security economics provides valuable insights not just into 'security' topics such as privacy, bugs, spam and phishing, but into more general areas of system dependability and policy. This research programme has recently started to interact with psychology. One thread is in response to phishing, the most rapidly growing form of online crime, in which fraudsters trick people into giving their credentials to bogus websites; a second is through the increasing importance of security usability; and a third comes through the psychology-and-economics tradition. The promise of this multidisciplinary research programme is a novel framework for analysing information security problems-one that is both principled and effective.

  18. Science Education Using a Computer Model-Virtual Puget Sound

    NASA Astrophysics Data System (ADS)

    Fruland, R.; Winn, W.; Oppenheimer, P.; Stahr, F.; Sarason, C.

    2002-12-01

    We created an interactive learning environment based on an oceanographic computer model of Puget Sound-Virtual Puget Sound (VPS)-as an alternative to traditional teaching methods. Students immersed in this navigable 3-D virtual environment observed tidal movements and salinity changes, and performed tracer and buoyancy experiments. Scientific concepts were embedded in a goal-based scenario to locate a new sewage outfall in Puget Sound. Traditional science teaching methods focus on distilled representations of agreed-upon knowledge removed from real-world context and scientific debate. Our strategy leverages students' natural interest in their environment, provides meaningful context and engages students in scientific debate and knowledge creation. Results show that VPS provides a powerful learning environment, but highlights the need for research on how to most effectively represent concepts and organize interactions to support scientific inquiry and understanding. Research is also needed to ensure that new technologies and visualizations do not foster misconceptions, including the impression that the model represents reality rather than being a useful tool. In this presentation we review results from prior work with VPS and outline new work for a modeling partnership recently formed with funding from the National Ocean Partnership Program (NOPP).

  19. A Review of Resources for Evaluating K-12 Computer Science Education Programs

    ERIC Educational Resources Information Center

    Randolph, Justus J.; Hartikainen, Elina

    2004-01-01

    Since computer science education is a key to preparing students for a technologically-oriented future, it makes sense to have high quality resources for conducting summative and formative evaluation of those programs. This paper describes the results of a critical analysis of the resources for evaluating K-12 computer science education projects.…

  20. Perspectives and Visions of Computer Science Education in Primary and Secondary (K-12) Schools

    ERIC Educational Resources Information Center

    Hubwieser, Peter; Armoni, Michal; Giannakos, Michail N.; Mittermeir, Roland T.

    2014-01-01

    In view of the recent developments in many countries, for example, in the USA and in the UK, it appears that computer science education (CSE) in primary or secondary schools (K-12) has reached a significant turning point, shifting its focus from ICT-oriented to rigorous computer science concepts. The goal of this special issue is to offer a…