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DOE OSTI2014

Multiscale geometric modeling of macromolecules I: Cartesian representation

This paper focuses on the geometric modeling and computational algorithm development of biomolecular structures from two data sources: Protein Data Bank (PDB) and Electron Microscopy Data Bank (EMDB) in the Eulerian (or Cartesian) representation. Molecular surface (MS) contains non-smooth geometric singularities, such as cusps, tips and self-intersecting facets, which often lead to computational instabilities in molecular simulations, and violate the physical principle of surface free energy minimization. Variational multiscale surface definitions are proposed based on geometric flows and solvation analysis of biomolecular systems. Our approach leads to geometric and potential driven Laplace–Beltrami flows for biomolecular surface evolution and formation. The resulting surfaces are free of geometric singularities and minimize the total free energy of the biomolecular system. High order partial differential equation (PDE)-based nonlinear filters are employed for EMDB data processing. We show the efficacy of this approach in feature-preserving noise reduction. After the construction of protein multiresolution surfaces, we explore the analysis and characterization of surface morphology by using a variety of curvature definitions. Apart from the classical Gaussian curvature and mean curvature, maximum curvature, minimum curvature, shape index, and curvedness are also applied to macromolecular surface analysis for the first time. Our curvature analysis is uniquely coupled to the analysis of electrostatic surface potential, which is a by-product of our variational multiscale solvation models. As an expository investigation, we particularly emphasize the numerical algorithms and computational protocols for practical applications of the above multiscale geometric models. Such information may otherwise be scattered over the vast literature on this topic. Based on the curvature and electrostatic analysis from our multiresolution surfaces, we introduce a new concept, the polarized curvature, for the prediction of protein binding sites.

97 MATHEMATICS AND COMPUTING↗

DOE OSTI2025

Optimization problems governed by systems of PDEs with uncertainties

This paper reviews current theoretical and numerical approaches to optimization problems governed by partial differential equations (PDEs) that depend on random variables or random fields. Such problems arise in many engineering, science, economics and societal decision-making tasks. This paper focuses on problems in which the governing PDEs are parametrized by the random variables/fields, and the decisions are made at the beginning and are not revised once uncertainty is revealed. Examples of such problems are presented to motivate the topic of this paper, and to illustrate the impact of different ways to model uncertainty in the formulations of the optimization problem and their impact on the solution. A linear–quadratic elliptic optimal control problem is used to provide a detailed discussion of the set-up for the risk-neutral optimization problem formulation, study the existence and characterization of its solution, and survey numerical methods for computing it. Different ways to model uncertainty in the PDE-constrained optimization problem are surveyed in an abstract setting, including risk measures, distributionally robust optimization formulations, probabilistic functions and chance constraints, and stochastic orders. Furthermore, approximation-based optimization approaches and stochastic methods for the solution of the large-scale PDE-constrained optimization problems under uncertainty are described. Some possible future research directions are outlined.

Heinkenschloss, Matthias [Rice Univ., Houston, TX ↗

DOE OSTI2020

Overview of the OECD-NEA Working Party on International Nuclear Data Evaluation Cooperation (WPEC)

The OECD Nuclear Energy Agency (NEA) Working Party on International Nuclear Data Evaluation Cooperation (WPEC) was established in 1989 to facilitate collaboration in nuclear data activities. Over its thirty year history, different Subgroups have been created to address topics in nearly every aspect of nuclear data, including: experimental measurements, evaluation, validation, model development, quality assurance of databases and the development of software tools. WPEC has recently completed activities on fission yield evaluation, the general nuclear database structure (GNDS) to replace the ENDF-6 format, methods to provide feedback to evaluation, studies of specific capture cross sections, new methods in thermal scattering kernel evaluation and the Collaborative International Evaluated Library Organisation (CIELO) Pilot Project. Ongoing activities in GNDS application programming interface (API) development, methods for covariance evaluation and quality assurance in nuclear data validation using the International Criticality Safety Benchmark Evaluation Project (ICSBEP) database are complemented by the work of two Expert Groups that oversee the High-Priority Request List (HPRL) for Nuclear Data and the continuous development of the GNDS. New activities on the use of integral experiments for nuclear data validation and adjustment, as well as the use of the Shielding Integral Benchmark Archive and Database (SINBAD) for validation have begun and will be coordinated alongside future Subgroups. After three decades we will review the status of WPEC, how it integrates other collections and activities organised by the NEA and how it dovetails with the initiatives of the IAEA and other bodies to effectively coordinate international activities in nuclear data.

73 NUCLEAR PHYSICS AND RADIATION PHYSICS↗

DOE OSTI2013

Spatio-temporal evolution of the H → L back transition

Since ITER will operate close to threshold and with limited control, the H → L back transition is a topic important for machine operations as well as physics. Using a reduced mesoscale model [Miki et al., Phys. Plasmas 19, 092306 (2012)], we investigate ELM-free H → L back transition dynamics in order to isolate transport physics effects. Model studies indicate that turbulence spreading is the key process which triggers the back transition. The transition involves a feedback loop linking turbulence and profiles. The I-phase appears during the back transition following a slow power ramp down, while fast ramp-downs reveal a single burst of zonal flow during the back transition. The I-phase nucleates at the pedestal shoulder, as this is the site of the residual turbulence in H-mode. Hysteresis in the profile gradient scale length is characterized by the Nusselt number, where Nu=χ{sub i,turb}/χ{sub i,neo}. Relative hysteresis of temperature gradient vs density gradient is sensitive to the pedestal Prandtl number, where Pr{sub ped}=D{sub ped}/χ{sub i,neo}. We expect the H-mode to be somewhat more resilient in density than in temperature.

70 PLASMA PHYSICS AND FUSION TECHNOLOGY↗

DOE OSTI2023

Addressing Human and Organizational Factors in Nuclear Industry Modernization: A Sociotechnically Based Strategic Framework

The modernization of nuclear power plants will require an advanced concept of operations, involving an integrated set of tightly coupled systems in which all stakeholders act in a coordinated manner. For this modernization effort to be enabled, we developed a human and organizational factors approach based on a broad sociotechnical framework. Starting from core human factors principles, we conducted a literature review of the methods and approaches relevant to the modernization problem. These included not only core disciplines such as cognitive systems engineering, systems theoretic accident modeling and processes, human systems integration, resilience engineering, and macroergonomics but also related topics of safety culture and organizational change. From this literature, we developed a conceptual framework centered around the work system with its four interacting components: people, technology, process, and governance. In an effective work system, these four components are jointly optimized according to three systems criteria: efficiency, effectiveness, and safety. System failure may result from excessive emphasis on any one criterion. The actual work of attaining joint optimization in a given work system can be accomplished by utilizing three high-level functions: knowledge elicitation, knowledge representation, and cross-functional integration. Finally, we illustrated the utility of this approach by applying it to practical problems and case studies.

21 SPECIFIC NUCLEAR REACTORS AND ASSOCIATED PLANTS↗

DOE OSTI2020

Process Model Development and Experimental Investigation for Spent Fuel Disposal in Crystalline Rocks: FY20 Report.

11 NUCLEAR FUEL CYCLE AND FUEL MATERIALS↗

DOE OSTI2018

Evaluation of Spent Fuel Disposition in Crystalline Rocks: FY18 Progress Report

The U.S. Department of Energy Office of Spent Fuel Waste Disposition (SFWD) established in fiscal year 2010 (FY10) the Spent Fuel Waste Science & Technology (SFWST) Program (formerly the Used Fuel Disposition Campaign - UFDC) program to conduct the research and development (R&D) activities related to storage, transportation and disposal of used nuclear fuel and high level nuclear waste. The Mission of the SFWST is: To identify alternatives and conduct scientific research and technology development to enable storage, transportation and disposal of used nuclear fuel and wastes generated by existing and future nuclear fuel cycles. The work package of Crystalline Disposal R&D directly supports the following SFWST objectives: Develop a fundamental understanding of disposal system performance in a range of environments for potential wastes that could arise from future nuclear fuel cycle alternatives through theory, simulation, testing, and experimentation. ; Develop a computational modeling capability for the performance of storage and disposal options for a range of fuel cycle alternatives, evolving from generic models to more robust models of performance assessment. The objective of the Crystalline Disposal R&D control account is to advance our understanding of long-term disposal of used fuel in crystalline rocks and to develop necessary experimental and computational capabilities to evaluate various disposal concepts in such media. Significant progress has been made in FY18 in both experimental and modeling arenas in evaluation of used fuel disposal in crystalline rocks, especially in model demonstration using field data. The work covers a wide range of research topics identified in the R&D plan. The major accomplishments are summarized.

11 NUCLEAR FUEL CYCLE AND FUEL MATERIALS↗

DOE OSTI2024

Advanced Guide to Understanding Power System Model Results for Long-Term Resource Plans

This guide is for public utility commission staff, state energy office staff, and other stakeholders who review model results for utility integrated resource plans (IRPs). It builds on the "Beginner's Guide to Understanding Power System Model Results for Long-Term Resource Plans," and delves into more advanced topics that were not included or not fully covered in the beginner's guide. The topics included here are evolving and may or may not be important to the resource plan you are evaluating. Due to limitations in resources, it's also not possible to give the highest level of detail or attention to every topic within a plan. An important part of planning for an uncertain future involves deciding which topics deserve the most focus and resources. It's all about prioritizing efforts where they will have the most impact or be most beneficial despite uncertainties ahead. As with the beginner's guide, we intend for this guide to help improve decision-making in the electricity planning process by strengthening understanding and dialogue between electricity system planners and relevant stakeholders. The following information is designed to allow you to better engage in the planning process by evaluating results, asking questions, and thinking through what is most important. We allocate significant discussion in the guide to electricity demand evolution, demand-side resources, and resource adequacy. These topics have garnered increasing attention, hence their prominence in this guide. Other topics are also presented, but their incorporation into the planning process might vary based on interest and relevance. The absence of certain topics doesn't diminish their importance; rather, it reflects the reality that in planning, trade-offs necessitate prioritizing certain aspects over others.

29 ENERGY PLANNING, POLICY, AND ECONOMY↗

DOE OSTI2026

Editorial: Predicting near-earth space environment: new perspective and capabilities in the AI age

Editorial on the Research Topic Predicting near-earth space environment: new perspective and capabilities in the AI age The near-Earth space environment is not only an operational hazard for space missions, but also a scientific laboratory for advancing our understanding and prediction of space plasma populations. This Research Topic is organized around three interconnected themes: observational datasets, machine-learning (ML) model development, and the discovery of new physical insights through those models. Its primary goal is to highlight the emerging capabilities in space environment prediction that are enabled, or will be enabled, by integrating advanced techniques—including AI/ML methods—with long-term curated datasets.

58 GEOSCIENCES↗

NASA NTRS1973

On the properties of matter in neutron stars

A qualitative description of the interior of a neutron star is presented, giving attention also to the validity of the 'isotropic fluid' approximation. The atmosphere and surface of a neutron star are considered together with aspects concerning nuclear and solid state physics in the crust, the liquid interior, the hyperon core, neutron star models, and pulsar observations. Accretion processes are also investigated, taking into account such topics as the Eddington limit, accretion rates, the death of pulsars, changes of the surface composition of neutron stars by accretion, questions of X-ray emission, and aspects of gamma radiation emission.

Boerner, G.↗

NASA NTRS1975

Optimization of MLS receivers for multipath environments

A receiver is designed for aircraft (A/C), which, as a component of the proposed Microwave Landing System (MLS), is capable of optimal performance in the multipath environments found in air terminal areas. Topics discussed include: the angle-tracking problem of the MLS receiver; signal modeling; preliminary approaches to optimal design; suboptimal design; and simulation study.

Mcalpine, G. A.↗

NASA NTRS1976

Summary of nozzle-exhaust plume flowfield analyses performed in support of space shuttle applications

Results are summarized of various analyses of the exhaust plumes of the space shuttle. Specific topics discussed included: the development of the two-phase plume flow field model, including finite rate chemistry and free molecular effects; analyses of exhaust plume simulation studies; verification of the analytical two-phase plume flow field model; and complete documentation of the two-phase plume computer code.

Smith, S. D.↗

NASA NTRS1978

Conference on Helicopter Structures Technology, Moffett Field, Calif., November 16-18, 1977, Proceedings

Work on advanced concepts for helicopter designs is reported. Emphasis is on use of advanced composites, damage-tolerant design, and load calculations. Topics covered include structural design flight maneuver loads using PDP-10 flight dynamics model, use of 3-D finite element analysis in design of helicopter mechanical components, damage-tolerant design of the YUH-61A main rotor system, survivability of helicopters to rotor blade ballistic damage, development of a multitubular spar composite main rotor blade, and a bearingless main rotor structural design approach using advanced composites.

Source record↗

NASA NTRS1980

Black holes, quasars, and the universe /2nd edition/

Topics of astronomy are discussed in terms of black holes, galaxies, quasars, and models of the universe. Black holes are approached through consideration of stellar evolution, white dwarfs, supernovae, neutron stars, pulsars, the event horizon, Cygnus X-1, white holes, and worm holes. Attention is also given to radio waves from high speed electrons, the radiation emitted by quasars, active galaxies, galactic energy sources, and interpretations of the redshift. Finally, the life cycle of the universe is deliberated, along with the cosmic time scale, evidence for the Big Bang, and the future of the universe.

Shipman, H. L.↗

NASA NTRS1983

Aeronomy of the inner planets

Recent progress concerning the thermospheres of Venus and Mars is reviewed in this report. A dramatic advance in our understanding of the upper atmosphere and ionosphere of Venus has occurred during the 1979-82 quadrennium, and was primarily due to the large amount of data generated by the Pioneer Venus mission. Progress on Mars has been rather modest and has stemmed from theoretical modeling efforts related to the 1976 Viking observations. This report covers the following topics: the thermosphere and ionosphere of Mars, the thermosphere of Venus, some aspects of the solar wind-ionosphere interaction of Venus, the dayside ionosphere of Venus including both composition and energetics, and the nightside ionosphere of Venus.

Cravens, T. E.↗

NASA NTRS1983

Stereo imaging with spaceborne radars

Stereo viewing is a valuable tool in photointerpretation and is used for the quantitative reconstruction of the three dimensional shape of a topographical surface. Stereo viewing refers to a visual perception of space by presenting an overlapping image pair to an observer so that a three dimensional model is formed in the brain. Some of the observer's function is performed by machine correlation of the overlapping images - so called automated stereo correlation. The direct perception of space with two eyes is often called natural binocular vision; techniques of generating three dimensional models of the surface from two sets of monocular image measurements is the topic of stereology.

Leberl, F.↗

NASA NTRS1986

International Symposium on Remote Sensing of Environment, Fourth Thematic Conference: Remote Sensing for Exploration Geology, San Francisco, CA, April 1-4, 1985, Proceedings. Volumes 1 & 2

State of the art applications of remote sensing in geological exploration programs are discussed along with research and development activities aimed at increasing the future capabilities of this technology for exploration geology. The topics considered include: technical issues in the state of the art; regional exploration models; remote sensing applications for hydrocarbon exploration; commercialization of remote sensing satellites; and data integration. Also addressed are: remote sensing applications for mineral exploration; geobotanical and environmental remote sensing; image processing techniques and applications; advanced sensors, radar, and airborne systems; and engineering, logistics, and marine applications.

Source record↗

NASA NTRS1987

Supercomputing in Aerospace

Topics addressed include: numerical aerodynamic simulation; computational mechanics; supercomputers; aerospace propulsion systems; computational modeling in ballistics; turbulence modeling; computational chemistry; computational fluid dynamics; and computational astrophysics.

Kutler, Paul↗