A fission matrix based validation protocol for computed power distributions in the advanced test reactor
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Nielsen, Joseph W.↗
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Search indexed NASA NTRS and DOE OSTI research on propulsion, heat transfer, battery materials and energy systems. Follow report and document links to the original sources.
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Biological Visualization, Imaging and Simulation(Bio-VIS) at NASA Ames Research Center: Developing New Software and Technology for Astronaut Training and Biology Research in Space
The Bio- Visualization, Imaging and Simulation (BioVIS) Technology Center at NASA's Ames Research Center is dedicated to developing and applying advanced visualization, computation and simulation technologies to support NASA Space Life Sciences research and the objectives of the Fundamental Biology Program. Research ranges from high resolution 3D cell imaging and structure analysis, virtual environment simulation of fine sensory-motor tasks, computational neuroscience and biophysics to biomedical/clinical applications. Computer simulation research focuses on the development of advanced computational tools for astronaut training and education. Virtual Reality (VR) and Virtual Environment (VE) simulation systems have become important training tools in many fields from flight simulation to, more recently, surgical simulation. The type and quality of training provided by these computer-based tools ranges widely, but the value of real-time VE computer simulation as a method of preparing individuals for real-world tasks is well established. Astronauts routinely use VE systems for various training tasks, including Space Shuttle landings, robot arm manipulations and extravehicular activities (space walks). Currently, there are no VE systems to train astronauts for basic and applied research experiments which are an important part of many missions. The Virtual Glovebox (VGX) is a prototype VE system for real-time physically-based simulation of the Life Sciences Glovebox where astronauts will perform many complex tasks supporting research experiments aboard the International Space Station. The VGX consists of a physical display system utilizing duel LCD projectors and circular polarization to produce a desktop-sized 3D virtual workspace. Physically-based modeling tools (Arachi Inc.) provide real-time collision detection, rigid body dynamics, physical properties and force-based controls for objects. The human-computer interface consists of two magnetic tracking devices (Ascention Inc.) attached to instrumented gloves (Immersion Inc.) which co-locate the user's hands with hand/forearm representations in the virtual workspace. Force-feedback is possible in a work volume defined by a Phantom Desktop device (SensAble inc.). Graphics are written in OpenGL. The system runs on a 2.2 GHz Pentium 4 PC. The prototype VGX provides astronauts and support personnel with a real-time physically-based VE system to simulate basic research tasks both on Earth and in the microgravity of Space. The immersive virtual environment of the VGX also makes it a useful tool for virtual engineering applications including CAD development, procedure design and simulation of human-system systems in a desktop-sized work volume.
Smith, Jeffrey↗
Exploring Plant Cis –Regulatory Elements at Single–Cell Resolution: Overcoming Biological and Computational Challenges to Advance Plant Research
Cis-regulatory elements (CREs) are important sequences for gene expression and for plant biological processes such as development, evolution, domestication, and stress response. However, studying CREs in plant genomes has been challenging. The totipotent nature of plant cells, coupled with inability to maintain plant cell types in culture and the inherent technical challenges posed by the cell wall have limited our understanding of how plant cell types acquire and maintain their identities and respond to the environment via CRE usage. Furthermore, advances in single cell epigenomics have revolutionized the field identifying cell-type-specific CREs. These new technologies have the potential to significantly advance our understanding of plant CRE biology, and shed light on how the regulatory genome gives rise to diverse plant phenomena. However, there are significant biological and computational challenges associated with analyzing single cell epigenomic datasets. In this review, we discuss the historical and foundational underpinnings of plant single-cell research, challenges and common pitfalls in analysis of plant single-cell epigenomic data, and highlight biological challenges unique to plants. Additionally, we discuss how the application of single-cell epigenomic data in various contexts stands to transform our understanding of the importance of CREs in plant genomes.
59 BASIC BIOLOGICAL SCIENCES↗
NASA Trapezoidal Wing Computations Including Transition and Advanced Turbulence Modeling
Flow about the NASA Trapezoidal Wing is computed with several turbulence models by using grids from the first High Lift Prediction Workshop in an effort to advance understanding of computational fluid dynamics modeling for this type of flowfield. Transition is accounted for in many of the computations. In particular, a recently-developed 4-equation transition model is utilized and works well overall. Accounting for transition tends to increase lift and decrease moment, which improves the agreement with experiment. Upper surface flap separation is reduced, and agreement with experimental surface pressures and velocity profiles is improved. The predicted shape of wakes from upstream elements is strongly influenced by grid resolution in regions above the main and flap elements. Turbulence model enhancements to account for rotation and curvature have the general effect of increasing lift and improving the resolution of the wing tip vortex as it convects downstream. However, none of the models improve the prediction of surface pressures near the wing tip, where more grid resolution is needed.
Rumsey, C. L.↗
Argonne Leadership Computing Facility (2020 Operational Assessment Report)
In 2004, the U.S. Department of Energy’s (DOE’s) Advanced Scientific Computing Research (ASCR) program founded the Leadership Computing Facility (LCF) with a mission to provide the world’s most advanced computational resources to the open science community. The LCF is a huge investment in the nation’s scientific and technological future, inspired by a growing demand for capability computing and its impact on science and engineering.
97 MATHEMATICS AND COMPUTING↗
(U) Status of Trinity and Crossroads Systems
(U) This paper provides a general overview of current and future plans for the Advanced Simulation and Computing (ASC) Advanced Technology (AT) systems fielded by the New Mexico Alliance for Computing at Extreme Scale (ACES), a collaboration between Los Alamos Laboratory and Sandia National Laboratories. Additionally, this paper touches on research of technology beyond traditional CMOS. The status of Trinity, ASCs first AT system, and Crossroads, anticipated to succeed Trinity as the third AT system in 2020 will be presented, along with initial performance studies of the Intel Knights Landing Xeon Phi processors, introduced on Trinity. The challenges and opportunities for our production simulation codes on AT systems will also be discussed. Trinity and Crossroads are a joint procurement by ACES and Lawrence Berkeley Laboratory as part of the Alliance for application Performance at EXtreme scale (APEX) http://apex.lanl.gov.
97 MATHEMATICS AND COMPUTING↗
Advances and trends in computational structural mechanics
The development status and applicational range of techniques in computational structural mechanics (CSM) are evaluated with a view to advances in computational models for material behavior, discrete-element technology, quality assessment, the control of numerical simulations of structural response, hybrid analysis techniques, techniques for large-scale optimization, and the impact of new computing systems on CSM. Primary pacers of CSM development encompass prediction and analysis of novel materials for structural components, computational strategies for large-scale structural calculations, and the assessment of response prediction reliability together with its adaptive improvement.
Noor, Ahmed K.↗
Computation of Loads on the McDonnell Douglas Advanced Bearingless Rotor
Computed results from UMARC and DART analyses are compared with the blade bending moments and vibratory hub loads data obtained from a full-scale wind tunnel test of the McDonnell Douglas five-bladed advanced bearingless rotor. The 5 per-rev vibratory hub loads data are corrected using results from a dynamic calibration of the rotor balance. The comparison between UMARC computed blade bending moments at different flight conditions are poor to fair, while DART results are fair to good. Using the free wake module, UMARC adequately computes the 5P vibratory hub loads for this rotor, capturing both magnitude and variations with forward speed. DART employs a uniform inflow wake model and does not adequately compute the 5P vibratory hub loads for this rotor.
Nguyen, Khanh↗
Empowering Scientific Discovery Through Computing at the Advanced Photon Source
This paper explores the challenges and solutions for managing and processing the vast amount of data generated by the Advanced Photon Source (APS), a synchrotron light source facility producing ultra-bright x-rays for diverse scientific domains. With 68 experimental beamlines covering materials research, biology, and more, the APS serves a wide user base across academia, government, and industry. The ongoing upgrade of the APS storage ring and installation of new instruments will amplify data generation and processing demands. This paper discusses the approach to address these demands through automated data processing using standardized workflows that produce faster scientific insights. The APS Data Management System coordinates various data related tasks to manage storage, data transfer, metadata cataloging, data processing, and interfaces with tools provided by Globus. Through integration with the Argonne Leadership Computing Facility (ALCF), APS users can efficiently access high-performance computing resources. Standardized workflows have led to reduced computational burdens on scientists and greater accessibility of high performance computing resources. We demonstrate how standardization and collaboration enable scientists to rapidly convert raw data into meaningful scientific results, establishing a streamlined path from data collection to analysis and ultimately to publication.
Parraga, Hannah↗
Software Requirements for ATDM On-Node Resource Management
This report outlines the software requirements for on-node resource management in the Advanced Simulation and Computing (ASC) Advanced Technology Development and Mitigation (ATDM) project at Sandia National Laboratories (SNL). The need for on-node resource management has arisen from the componentization of the software stack. Componentization aids in managing complexity and making software more composable and reusable. However, components must compete for limited on-node resources for execution (e.g., cores and hardware threads) and memory. The requirements documented in this report support an effort to manage this contention, avoiding oversubscription of resources and enabling their efficient deployment for application execution.
97 MATHEMATICS AND COMPUTING↗
Trends and pacing items in computational aerodynamics
A perspective is presented of trends in computational aerodynamics, and of important technology development items that pace future advanced applications. From a survey of AIAA Journal papers published during the past two decades, the growth trends and the progressively increasing emphasis on code development for viscous, compressible, turbulent flow are illustrated. These trends are reflected in the chronology of introduction by the aerospace industry of new computational methods in aircraft design. Key pacing items outlined are: automatic grid generation for nonlinear inviscid computations; advanced computers, improved efficiency of numerical methods, and improved turbulence models for Reynolds-averaged Navier-Stokes computations; advanced computers, time-dependent three-dimensional law-of-the-wall, code development, improved efficiency of numerical methods, and improved subgrid-scale turbulence modeling for large eddy simulations.
Chapman, D. R.↗
ASC-ATDM Performance Portability Requirements for 2015-2019
This report outlines the research, development, and support requirements for the Advanced Simulation and Computing (ASC ) Advanced Technology, Development, and Mitigation (ATDM) Performance Portability (a.k.a., Kokkos) project for 2015 - 2019 . The research and development (R&D) goal for Kokkos (v2) has been to create and demonstrate a thread - parallel programming model a nd standard C++ library - based implementation that enables performance portability across diverse manycore architectures such as multicore CPU, Intel Xeon Phi, and NVIDIA Kepler GPU. This R&D goal has been achieved for algorithms that use data parallel pat terns including parallel - for, parallel - reduce, and parallel - scan. Current R&D is focusing on hierarchical parallel patterns such as a directed acyclic graph (DAG) of asynchronous tasks where each task contain s nested data parallel algorithms. This five y ear plan includes R&D required to f ully and performance portably exploit thread parallelism across current and anticipated next generation platforms (NGP). The Kokkos library is being evaluated by many projects exploring algorithm s and code design for NGP. Some production libraries and applications such as Trilinos and LAMMPS have already committed to Kokkos as their foundation for manycore parallelism an d performance portability. These five year requirements includes support required for current and antic ipated ASC projects to be effective and productive in their use of Kokkos on NGP. The greatest risk to the success of Kokkos and ASC projects relying upon Kokkos is a lack of staffing resources to support Kokkos to the degree needed by these ASC projects. This support includes up - to - date tutorials, documentation, multi - platform (hardware and software stack) testing, minor feature enhancements, thread - scalable algorithm consulting, and managing collaborative R&D.
97 MATHEMATICS AND COMPUTING↗
Ab Initio Direct Dynamics
The reactivity and dynamics of molecular systems can be explored computationally by classical trajectory calculations. The traditional approach involves fitting a functional form of a potential energy surface (PES) to the energies from a large number of electronic structure calculations and then integrating numerous trajectories on this fitted PES to model the molecular dynamics. The ever-decreasing cost of computing and continuing advances in computational chemistry software have made it possible to use electronic structure calculations directly in molecular dynamics simulations without first having to construct a fitted PES. In this “on-the-fly” approach, every time the energy and its derivatives are needed for the integration of the equations of motion, they are obtained directly from quantum chemical calculations. This approach started to become practical in the mid-1990s as a result of increased availability of inexpensive computer resources and improved computational chemistry software. The application of direct dynamics calculations has grown rapidly over the last 25 years and would require a lengthy review article. The present Account is limited to some of our contributions to methods development and various applications. To improve the efficiency of direct dynamics calculations, we developed a Hessian-based predictor-corrector algorithm for integrating classical trajectories. Hessian updating made this even more efficient. Furthermore, this approach was also used to improve algorithms for following the steepest descent reaction paths. For larger molecular systems, we developed an extended Lagrangian approach in which the electronic structure is propagated along with the molecular structure. Strong field chemistry is a rapidly growing area, and to improve the accuracy of molecular dynamics in intense laser fields, we included the time-varying electric field in a novel predictor-corrector trajectory integration algorithm. Since intense laser fields can excite and ionize molecules, we extended our studies to include electron dynamics. Specifically, we developed code for time-dependent configuration interaction electron dynamics to simulate strong field ionization by intense laser pulses. Our initial application of ab initio direct dynamics in 1994 was to CH 2 O → H 2 + CO; the calculated vibrational distributions in the products were in very good agreement with experiment. In the intervening years, we have used direct dynamics to explore energy partitioning in various dissociation reactions, unimolecular dissociations yielding three fragments, reactions with branching after the transition state, nonstatistical dynamics of chemically activated molecules, dynamics of molecular fragmentation by intense infrared laser pulses, selective activation of specific dissociation channels by aligned intense infrared laser fields, angular dependence of strong field ionization, and simulation of sequential double ionization.
37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
Advanced Spectroscopic and Computational Studies of a Cobalt(II) Coordination Polymer with Single-Io
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Tin, Pagnareach↗
Global Sensitivity Analysis Using the Ultra‐Low Resolution Energy Exascale Earth System Model
Abstract For decades, Arctic temperatures have increased twice as fast as average global temperatures. As a first step toward quantifying parametric uncertainty in Arctic climate, we performed a variance‐based global sensitivity analysis (GSA) using a fully coupled, ultra‐low resolution (ULR) configuration of version 1 of the U.S. Department of Energy's Energy Exascale Earth System Model (E3SMv1). Specifically, we quantified the sensitivity of six quantities of interests (QOIs), which characterize changes in Arctic climate over a 75 year period, to uncertainties in nine model parameters spanning the sea ice, atmosphere, and ocean components of E3SMv1. Sensitivity indices for each QOI were computed with a Gaussian process emulator using 139 random realizations of the random parameters and fixed preindustrial forcing. Uncertainties in the atmospheric parameters in the Cloud Layers Unified by Binormals (CLUBB) scheme were found to have the most impact on sea ice status and the larger Arctic climate. Our results demonstrate the importance of conducting sensitivity analyses with fully coupled climate models. The ULR configuration makes such studies computationally feasible today due to its low computational cost. When advances in computational power and modeling algorithms enable the tractable use of higher‐resolution models, our results will provide a baseline that can quantify the impact of model resolution on the accuracy of sensitivity indices. Moreover, the confidence intervals provided by our study, which we used to quantify the impact of the number of model evaluations on the accuracy of sensitivity estimates, have the potential to inform the computational resources needed for future sensitivity studies.
54 ENVIRONMENTAL SCIENCES↗
Experimental and computing strategies in advanced material characterization problems
The mechanical characterization of materials relies more and more often on sophisticated experimental methods that permit to acquire a large amount of data and, contemporarily, to reduce the invasiveness of the tests. This evolution accompanies the growing demand of non-destructive diagnostic tools that assess the safety level of components in use in structures and infrastructures, for instance in the strategic energy sector. Advanced material systems and properties that are not amenable to traditional techniques, for instance thin layered structures and their adhesion on the relevant substrates, can be also characterized by means of combined experimental-numerical tools elaborating data acquired by full-field measurement techniques. In this context, parameter identification procedures involve the repeated simulation of the laboratory or in situ tests by sophisticated and usually expensive non-linear analyses while, in some situation, reliable and accurate results would be required in real time. The effectiveness and the filtering capabilities of reduced models based on decomposition and interpolation techniques can be profitably used to meet these conflicting requirements. This communication intends to summarize some results recently achieved in this field by the author and her co-workers. The aim is to foster further interaction between engineering and mathematical communities.
71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
Foreword: Selected papers from the 2020 Nuclear and Emerging Technologies for Space Topical Meeting (NETS 2020)
Humanity’s curiosity of and intrigue for exploring space has been with our species since we first looked up into the night sky. This age-old curiosity has driven humankind to innovate technologies for millennia, including efforts ranging from the construction of Stonehenge to track the annual movements of the sun to the investigation of advanced propulsion systems capable of transporting people to distant planets. Today’s technical communities dedicated to researching and developing innovative technologies for space exploration have seen a recent reinvigoration. Over the past few years, impressive progress made by industry, with exceptional support from government agencies, to reestablish and develop new capabilities has renewed confidence in humanity’s ability to reach the stars—a confidence that has not been present since the days of the Apollo program. Moreover, history shows that innovation and collaboration within the scientific and engineering communities reaches unparalleled pinnacles during periods of astrophilia. Finally, given the advancements in computational capacities for advanced modeling and simulation, unprecedented breakthroughs in commercializing advanced manufacturing techniques, and powerful collaborative relationships between industry and national scientific organizations, today we are limited only by our own imaginations.
99 GENERAL AND MISCELLANEOUS↗