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At least 1,207 records · Page 67

Where Big Data and Prediction Meet

Our ability to assemble and analyze massive data sets, often referred to under the title of “big data”, is an increasingly important tool for shaping national policy. This in turn has introduced issues from privacy concerns to cyber security. But as IBM’s John Kelly emphasized in the last Innovation, making sense of the vast arrays of data will require radically new computing tools. In the past, technologies and tools for analysis of big data were viewed as quite different from the traditional realm of high performance computing (HPC) with its huge models of phenomena such as global climate or supporting the nuclear test moratorium. Looking ahead, this will change with very positive benefits for both worlds. Societal issues such as global security, economic planning and genetic analysis demand increased understanding that goes beyond existing data analysis and reduction. The modeling world often produces simulations that are complex compositions of mathematical models and experimental data. This has resulted in outstanding successes such as the annual assessment of the state of the US nuclear weapons stockpile without underground nuclear testing. Ironically, while there were historically many test conducted, this body of data provides only modest insight into the underlying physics of the system. A great deal of emphasis was thus placed on the level of confidence we can develop for the predictions. As data analytics and simulation come together, there is a growing need to assess the confidence levels in both data being gathered and the complex models used to make predictions. An example of this is assuring the security or optimizing the performance of critical infrastructure systems such as the power grid. If one wants to understand the vulnerabilities of the system or impacts of predicted threats, full scales tests of the grid against threat scenarios are unlikely. Preventive measures would need to be predicated on well-defined margins of confidence in order to take mitigating actions that could have wide ranging impacts. There is a rich opportunity for interaction and exchange between the HPC simulation and data analytics communities.

97 MATHEMATICS AND COMPUTING↗

CRADA: Data Acquisition and Tomographic Software Development

Dr. Raymond R. Raylman, Professor and Vice Chair for Research, Radiology Department at WVU was the Principal Investigator for the project. The Jefferson Lab partner on this project was the Radiation Detector and Imaging Group in the Physics Division, led by Dr. Drew Weisenberger who was the coordinator of the project execution and the chief contact with WVU. The responsibility of Jefferson Lab was to facilitate optimization of data acquisition software, conversion of JLab Fortran iterative positron emission mammography computer code to C++ and to act as a computer code repository. During the two year project interactions and exchange of information was directed by Dr. Raylman and Dr. Wesienberger. WVU provided the expertise that allowed JLab to continue development of the current JLab data acquisition software referred to as JDAQ. JDAQ is a highly flexible Java language based data acquisition tool that helps to minimize software induced dead-time while maintaining the highest possible data rates from a JLab built FPGA based analog-to-digital convertor (ADC). JDAQ interfaces directly with the FPGA based multi-channel ADCs. Using JDAQ it is possible process data from a number of different detector types such as the PET systems at WVU. Because of the inherent flexibility of our processing software, we are also able adjust detector readout parameters during operation to provide the best possible data presentation and calibration parameters. To accommodate the high rate nature of PET detector systems JDAQ was designed to be scalable across an Ethernet network as well as for multi-cpu computer systems, and it also has the capability to synchronize many ADCs connected to multiple computers. During the project WVU will provided iterative reconstruction algorithm expertise and Fortran programming assistance to facilitate the conversion to C++ of a JLab developed Fortran positron emission mammography (PEM) reconstruction code. Also WVU provided acceptance testing of the new C++ based PEM reconstruction code. The PEM code is a maximization (MLEM) image reconstruction program that created images from the list-mode data acquired from the PET system.

97 MATHEMATICS AND COMPUTING↗

Board on Earth Sciences and Resources and Its Activities

The National Academies’ Board on Earth Sciences and Resources (BESR) and its standing committees provide an ongoing forum for advancing the understanding and communication of Earth sciences and resource topics, including emerging topics and innovative techniques. BESR activities help to provide evidence-based information to members of the executive and legislative branches of the federal government, the private sector, states and tribes, academia, non-governmental organizations, and the public to support decision-making. BESR and its standing Committee on Solid Earth Geophysics (COSEG), also supported by this award, fulfill this role through development and administration of consensus studies, as well as workshops and other convening activities related to the Earth sciences; overseeing selected activities of the Board’s standing committees, such as disciplinary meetings and webinars; and communicating, sharing information, and providing opportunities for interaction and exchange among technical and non-technical stakeholders. The core support received from DOE helps BESR and COSEG maintain a central body of volunteer experts and National Academies staff who can respond to pressing needs and requests from federal sponsors and other members of the Earth science community, to maintain the health and relevance of the Earth sciences discipline, and to provide the Earth science community with a privileged interface to the government to support scientific and engineering advances and decision making related to Earth sciences and engineering. Initiation and oversight of Earth science activities at the National Academies is an enduring function of the BESR and COSG that helps to ensure development and completion of projects and activities that are responsive to the needs of sponsors and the broader Earth science and research enterprise.

58 GEOSCIENCES↗

Mapping Influenza-Induced Posttranslational Modifications on Histones from CD8+ T Cells

T cell function is determined by transcriptional networks that are regulated by epigenetic programming via posttranslational modifications (PTMs) to histone proteins and DNA. Bottom-up mass spectrometry (MS) can identify histone PTMs, whereas intact protein analysis by MS can detect species missed by bottom-up approaches. We used a novel approach of online two-dimensional liquid chromatography-tandem MS with high-resolution reversed-phase liquid chromatography (RPLC), alternating electron transfer dissociation (ETD) and collision-induced dissociation (CID) on precursor ions to maximize fragmentation of uniquely modified species. The first online RPLC separation sorted histone families, then RPLC or weak cation exchange hydrophilic interaction liquid chromatography (WCX-HILIC) separated species heavily clad in PTMs. Tentative identifications were assigned by matching proteoform masses to predicted theoretical masses that were verified with tandem MS. We used this innovative approach for histone-intact protein PTM mapping (HiPTMap) to identify and quantify proteoforms purified from CD8 T cells after in vivo influenza infection. Activation significantly altered PTMs following influenza infection, histone maps changed as T cells migrated to the site of infection, and T cells responding to secondary infections had significantly more transcription enhancing modifications. Thus, HiPTMap identified and quantified proteoforms and determined changes in CD8 T cell histone PTMs over the course of infection.

mass spectrometry↗

Evaporation, ignition and combustion of nondilute clusters of drops

A theory of evaporation, ignition, and burning of moderately dense spherical drop clusters has been developed. The theory takes into account burning of premixed air and fuel internal to the cluster at ignition and subsequent burning of fuel emitted from the cluster by a flame sheet surrounding it. The model considers interdrop interaction, momentum exchange between drops and gas, and turbulent exchange processes between the cluster and its surroundings. Calcualtions are performed for varying initial air to fuel mass ratios, initial cluster radii, ambient gas temperatures, and initial drop temperatures. Results are presented for fuel burn fractions at ignition and at the moment of drop disappearance, as well as jump conditions at ignition.

Bellan, J.↗

Evaporation, ignition, and combustion of nondilute clusters of drops

A theory of evaporation, ignition, and burning of moderately dense spherical drop clusters has been developed. The theory takes into account burning of premixed air and fuel internal to the cluster at ignition and subsequent burning of fuel emitted from the cluster by a flame sheet surrounding it. The model considers interdrop interaction, momentum exchange between drops and gas, and turbulent exchange processes between the cluster and its surroundings. Calculations are performed for varying initial air-to-fuel-mass ratios, initial cluster radii, ambient gas temperatures and initial drop temperatures. Results are presented for ratios of fuel mass burned to fuel mass lost from the cluster between drop ignition and drop disappearance, fuel burned fractions at ignition and at the moment of drop disappearance, and jump conditions at ignition.

Bellan, J.↗

TEJAS

The Telerobotics/EVA Joint Analysis System (TEJAS) is a hypermedia information system that provides a clear, consistent, repeatable, interactive, and exchangeable multilevel mechanism for telerobotics technology development planning, based on a realistic understanding of the following: (1) Task description, assumptions, and open issues; (2) Specific task primitives (derived from generic primitives); (3) Technologies required to perform on-orbit telerobotics; (4) Planned telerobotics systems' use of those technologies; and (5) Forecast for each technology in terms of time and money. TEJAS was created in HyperCard on a Macintosh 2 personal workstation, with HyperTalk scripts providing action and relational capability. Version 1.0, consisting of more than a dozen interrelated files, will be released in Jan. 1990.

Drews, Michael↗

Using Ontologies to Formalize Services Specifications in Multi-Agent Systems

One key issue in multi-agent systems (MAS) is their ability to interact and exchange information autonomously across applications. To secure agent interoperability, designers must rely on a communication protocol that allows software agents to exchange meaningful information. In this paper we propose using ontologies as such communication protocol. Ontologies capture the semantics of the operations and services provided by agents, allowing interoperability and information exchange in a MAS. Ontologies are a formal, machine processable, representation that allows to capture the semantics of a domain and, to derive meaningful information by way of logical inference. In our proposal we use a formal knowledge representation language (OWL) that translates into Description Logics (a subset of first order logic), thus eliminating ambiguities and providing a solid base for machine based inference. The main contribution of this approach is to make the requirements explicit, centralize the specification in a single document (the ontology itself), at the same that it provides a formal, unambiguous representation that can be processed by automated inference machines.

Breitman, Karin Koogan↗

Workshop on Radical Agent Concepts (WRAC)

Agent technology, along with autonomous and autonomic computing, has emerged as a major field in computing, and will greatly influence the future development of complex computer-based systems. The area of research is strongly influenced by the Autonomic Computing initiative as well as by developments in biologically-inspired computing, and involves interdisciplinary interaction from those involved in research in social intelligence, psychology, arts, biology, computer science, computer communications and philosophy. This volume includes revised versions of papers presented at the workshop. The workshop was structured so as to allow adequate time for discussion and interaction, to exchange ideas and reflect on the motivations, scientific grounds and practical consequences of the concepts presented. Many of the ideas are truly "radical", and so authors were given time to revise their papers to reflect further thoughts on the ideas presented, and to reflect feedback received at the workshop.

Hinchey, Michael G.↗

Virtual Satellite

Virtual Satellite (VirtualSat) is a computer program that creates an environment that facilitates the development, verification, and validation of flight software for a single spacecraft or for multiple spacecraft flying in formation. In this environment, enhanced functionality and autonomy of navigation, guidance, and control systems of a spacecraft are provided by a virtual satellite that is, a computational model that simulates the dynamic behavior of the spacecraft. Within this environment, it is possible to execute any associated software, the development of which could benefit from knowledge of, and possible interaction (typically, exchange of data) with, the virtual satellite. Examples of associated software include programs for simulating spacecraft power and thermal- management systems. This environment is independent of the flight hardware that will eventually host the flight software, making it possible to develop the software simultaneously with, or even before, the hardware is delivered. Optionally, by use of interfaces included in VirtualSat, hardware can be used instead of simulated. The flight software, coded in the C or C++ programming language, is compilable and loadable into VirtualSat without any special modifications. Thus, VirtualSat can serve as a relatively inexpensive software test-bed for development test, integration, and post-launch maintenance of spacecraft flight software.

Hammrs, Stephan R.↗

Requirements of an Integrated Formal Method for Intelligent Swarms

NASA is investigating new paradigms for future space exploration, heavily focused on the (still) emerging technologies of autonomous and autonomic systems [47, 48, 49]. Missions that rely on multiple, smaller, collaborating spacecraft, analogous to swarms in nature, are being investigated to supplement and complement traditional missions that rely on one large spacecraft [16]. The small spacecraft in such missions would each be able to operate on their own to accomplish a part of a mission, but would need to interact and exchange information with the other spacecraft to successfully execute the mission.

Hinchey, M. G.↗

Grossite-Rich Refractory Inclusions in Carbonaceous Chondrites: Evidence for Early Generation of Different O-Isotope Reservoirs in the Protoplanetary Disk and O-Isotope Exchange During Fluid-Rock Interaction

The oxygen isotopic composition of the Sun inferred from the measurements of the solar wind returned by the Genesis spacecraft is O-16-enriched (△O-17 = -28.4±3.6‰) relative to the whole-rock O-isotope compositions of chondrites and achondrites, and chondrule phenocrysts, which all plot close to the terrestrial fractionation line (△O-17 ∼ ±5‰). Vast majority of refractory inclusions (CAIs and AOAs) in carbonaceous chondrites of petrologic types 2-3.0 are iso-topically uniform and have solar-like △O-17. In contrast, CAIs and AOAs in metamorphosed CV and CO chondrites are isotopically heterogeneous with melilite, anorthite, perovskite, Zr- and Sc-rich oxides and silicates, and occasionally Al, Ti-diopside being O-16-depleted relative to hibonite, spinel, Al-diopside, and forsterite. The timing of generation of different O-isotope reservoirs and the nature of O-isotope heterogeneity in refractory inclusions in CO3 and CV3 chondrites are poorly known. Grossite (CaAl4O7) is one of the first minerals predicted to condense from a gas of solar composition and therefore it could have recorded isotopic compositions of reservoirs during the earliest stages of the Solar System evolution. Here we report on O-isotope compositions of grossite-rich CAIs in CH3 and CO3 chondrites measured in situ with the UH Cameca ims-1280. For analytical procedures see [9].

A N Krot↗

A Transparent Translation from Legacy System Model into Common Information Model: Preprint

Advance in smart grid is forcing utilities towards better monitoring, control and analysis of distribution systems, and requires extensive cyber-based intelligent systems and applications to realize various functionalities. The ability of systems, or components within systems, to interact and exchange services or information with each other is the key to the success of smart grid technologies, and it requires efficient information exchanging and data sharing infrastructure. The Common Information Model (CIM) is a standard that allows different applications to exchange information about an electrical system, and it has become a widely accepted solution for information exchange among different platforms and applications. However, most existing legacy systems are not developed using CIM, but using their own languages. Integrating such legacy systems is a challenge for utilities, and the appropriate utilization of the integrated legacy systems is even more intricate. Thus, this paper has developed an approach and open-source tool in order to translate legacy system models into CIM format. The developed tool is tested for a commercial distribution management system and simulation results have proved its effectiveness.

24 POWER TRANSMISSION AND DISTRIBUTION↗

Modern Muon Physics: Selected Issues

The muon was discovered almost hundred years ago, but still remains largely a mystery. For a long time, the only difference between a muon and an electron was the approximately 200 times greater mass of the muon. However, with the later discovery of the charm quantum number, the muon played a decisive role in the formulation of the Standard Model of elementary particles, determining together with muon neutrino and the strange s and the charm c quarks the second generation of particles of this model. The equality of the reaction constant of muon decay with the constant of the vector interaction of beta-decay played a decisive role in the formulation of the conservation of the vector current (CVC) of the weak interaction of elementary particles. Processes involving muons testified in favor of the partial conservation of the axial current of weak interaction (PCAC), that is, one pion exchange in the interaction of the lepton and hadron currents. It was the muon that gave a rise to hopes of creating an alternative energy source within the framework of Muon Catalyzed Fusion (μCF). The possible realization of this process in the future as the intensity of muon beams increases can revolutionired energy supply. Nuclear fission by muons and the study of heavy-nucleus mesoatoms introduced muon physics into several separate branches of physical research.

72 PHYSICS OF ELEMENTARY PARTICLES AND FIELDS↗

Global transport of atmospheric smoke following a major nuclear exchange

A fully interactive zonally symmetric general circulation model is used to simulate the transport and evolution of a massive smoke cloud that is likely to form in the atmosphere following a major nuclear war. The presence of such a cloud significantly alters the simulated circulation and the subsequent transport of the smoke particles themselves. While the model indicates a tendency for interhemispheric exchange, the most immediate effect is that the radiatively active particles are carried into the stratosphere by the generation of strong vertical motions and intense convection regardless of their initial injection altitudes.

Haberle, R. M.↗

Hydration structure and energetics of iron-exchanged montmorillonite

The interaction between iron released from corroded steel canisters and bentonite is a key process influencing the long-term performance of nuclear waste repositories. In particular, the migration of Fe²⁺ into montmorillonite (Mnt) interlayers may alter its hydration, swelling, and ion-transport properties. In the present study, molecular dynamics simulations were performed to investigate the hydration behavior, structural response, and transport properties of Fe-exchanged montmorillonite (Fe-Mnt) under varying hydration states. The simulations focus on short- to intermediate-time-scale Fe 2+ and Fe 3+ interlayer exchange and hydration effects, and do not consider long-term structural substitution, Fe-bearing clay phase stabilization, or secondary iron mineral precipitation. Systems containing Na + -, Fe 2+ -, and Fe 3+ -Mnt were examined using both periodic and edge-exposed configurations to evaluate interlayer structure, ion exchange, and free energy of Fe intercalation. The results show that Fe ions influence the interlayer spacing primarily at low water contents (<1 bilayer), where Fe-Mnt exhibits a d-spacing 1–2 Å larger than Na-Mnt due to stronger hydration. The calculated hydration energies follow the order Fe 2+ $<$Fe 3+ $<$Na + . Both water and ion diffusion coefficients decrease upon Fe ion intercalation, with Fe 2+ ions diffusing an order of magnitude more slowly than those of Na + . Free energy profiles further confirm that Fe 2+ and Fe 3+ ions are thermodynamically favored in the interlayer, with Fe 3+ being the most stable. In conclusion, these findings provide molecular-scale insights into the mechanisms of Fe–Na exchange and their implications for bentonite alteration in repository environments.

clay↗

Self-interaction corrections in density functional theory

Self-interaction corrections for Kohn-Sham density functional theory are reviewed for their physical meanings, formulations, and applications. The self-interaction corrections get rid of the self-interaction error, which is the sum of the Coulomb and exchange self-interactions that remains because of the use of an approximate exchange functional. The most frequently used self-interaction correction is the Perdew-Zunger correction. However, this correction leads to instabilities in the electronic state calculations of molecules. To avoid these instabilities, several self-interaction corrections have been developed on the basis of the characteristic behaviors of self-interacting electrons, which have no two-electron interactions. These include the von Weizsäcker kinetic energy and long-range (far-from-nucleus) asymptotic correction. Applications of self-interaction corrections have shown that the self-interaction error has a serious effect on the states of core electrons, but it has a smaller than expected effect on valence electrons. This finding is supported by the fact that the distribution of self-interacting electrons indicates that they are near atomic nuclei rather than in chemical bonds.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

Structural and property studies on metal–organic compounds with 3-D supramolecular network

Two carboxylato-bridged allomeric compounds, ([Cu{sub 2}(dbsa){sub 2}(hmt) (H{sub 2}O){sub 4}]{sub 1/2}·2H{sub 2}O){sub n} (1), ([Ni(dbsa)(H{sub 2}O){sub 2}]{sub 1/2}[Ni(dbsa)(hmt)(H{sub 2}O){sub 2}]{sub 1/2}·2H{sub 2}O){sub n} (2) (H{sub 2}dbsa=meso-2,3-dibromosuccinic acid, hmt=hexamethylenetetramine) have been synthesized and characterized by X-ray structral analyses. The metal ions have two kinds of coordination fashion in one unit, and bridged by carboxylate and hmt ligands along with weak interactions existing in the solid structure, forming a 3-D supramolecular network. Variable-temperature magnetic property studies reveal the existence of antiferromagnetic interactions in 1 and 2 with g=2.2, J{sub 1}=−3.5 cm{sup −1}, J{sub 2}=−2.8 cm{sup −1} for 1, and g=2.1, J=−3.5 cm{sup −1} for 2. - Graphical abstract: Variable-temperature magnetic property studies of two 3-D supramolecular compounds reveal the existence of antiferromagnetic interactions between the metal ions, through the effective super-exchange media. - Highlights: • Two 3-D allomeric Cu(II) and Ni(II) metal–organic compounds have been prepared. • The 3-D networks were constructed by coordination bonds, weak interactions and hydrogen bond interactions. • There are antiferromagnetic super-exchange interactions between the metal ions.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗