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All sources NASA NTRS DOE OSTI

DOE OSTI2018

Concrete material science: Past, present, and future innovations

Concrete is flying off, but it is simultaneously facing tremendous challenges in terms of environmental impact, financial needs, societal acceptance and image. Based on an historical approach of the science of concrete and reinforced concrete in particular, this paper calls for the exploration of radical changes in three key aspects of concrete use: reinforcement, binder content, and implementation methods. More precisely, it is suggested that, in parallel to the introduction of robotic fabrication methods, digital technologies may be key for the introduction several innovations like (i) rebar-free reinforcement using non-convex granular media; (ii) compression-optimized concrete structures, using topology optimization, architectural geometry, and 3D-printing or origami-patterned formworks; (iii) truly digital concrete through the coupling of massive data collection and deep learning.

36 MATERIALS SCIENCE↗

DOE OSTI2020

Integrated hydrogeophysical modelling and data assimilation for geoelectrical leak detection

Time-lapse electrical resistivity tomography (ERT) measurements provide indirect observations of hydrological processes in the Earth's shallow subsurface at high spatial and temporal resolution. ERT has been used in the past decades to detect leaks and monitor the evolution of associated contaminant plumes. Specifically, inverted resistivity images allow visualization of the dynamic changes in the structure of the plume. However, existing methods do not allow the direct estimation of leak parameters (e.g. leak rate, location, etc.) and their uncertainties. We propose an ensemble-based data assimilation framework that evaluates proposed hydrological models against observed time-lapse ERT measurements without directly inverting for the resistivities. Each proposed hydrological model is run through the parallel coupled hydro-geophysical simulation code PFLOTRAN-E4D to obtain simulated ERT measurements. The ensemble of model proposals is then updated using an iterative ensemble smoother. In this paper, we demonstrate the proposed framework on synthetic and field ERT data from controlled tracer injection experiments. Our results show that the approach allows joint identification of contaminant source location, initial release time, and solute loading from the cross-borehole time-lapse ERT data, alongside with an assessment of uncertainties in these estimates. We demonstrate a reduction in site-wide uncertainty by comparing the prior and posterior plume mass discharges at a selected image plane. This framework is particularly attractive to sites that have previously undergone extensive geological investigation (e.g., nuclear sites). It is well suited to complement ERT imaging and we discuss practical issues in its application to field problems.

58 GEOSCIENCES↗

DOE OSTI2020

Noncollinear magnetic structure and magnetoelectric coupling in buckled honeycomb Co 4 Nb 2 O 9 : A single-crystal neutron diffraction study

Through an analysis of single-crystal neutron diffraction data, we present the magnetic structure and magnetoelectric properties of Co 4 Nb 2 O 9 under various magnetic fields. In zero field, neutron diffraction experiments below T N =27K reveal that the Co 2+ moments order in the (ab) plane without any spin canting along the c axis, manifested by the magnetic symmetry C2/c'. Along each Co chain parallel to the c axis, the moments of nearest-neighbor Co atoms order ferromagnetically with a small cant away from the next-nearest-neighbor Co moments. Under the applied magnetic field H ∥ a, three magnetic domains were aligned with their major magnetic moments perpendicular to the magnetic field with no other observable magnetic transitions. The influences of magnetic fields on the magnetic structures associated with the observed magnetoelectric coupling are discussed.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗

DOE OSTI2017

Conservation of Species- and Trait-Based Modeling Network Interactions in Extremely Acidic Microbial Community Assembly

Understanding microbial interactions is essential to decipher the mechanisms of community assembly and their effects on ecosystem functioning, however, the conservation of species- and trait-based network interactions along environmental gradient remains largely unknown. Here, by using the network-based analyses with three paralleled data sets derived from 16S rRNA gene pyrosequencing, functional microarray, and predicted metagenome, we test our hypothesis that the network interactions of traits are more conserved than those of taxonomic measures, with significantly lower variation of network characteristics along the environmental gradient in acid mine drainage. The results showed that although the overall network characteristics remained similar, the structural variation was significantly lower at trait levels. The higher conserved individual node topological properties at trait level rather than at species level indicated that the responses of diverse traits remained relatively consistent even though different species played key roles under different environmental conditions. Additionally, the randomization tests revealed that it could not reject the null hypothesis that species-based correlations were random, while the tests suggested that correlation patterns of traits were non-random. Furthermore, relationships between trait-based network characteristics and environmental properties implied that trait-based networks might be more useful in reflecting the variation of ecosystem function. Taken together, our results suggest that deterministic trait-based community assembly results in greater conservation of network interaction, which may ensure ecosystem function across environmental regimes, emphasizing the potential importance of measuring the complexity and conservation of network interaction in evaluating the ecosystem stability and functioning.

59 BASIC BIOLOGICAL SCIENCES↗

NASA NTRS1991

Fault-tolerant multichannel demultiplexer subsystems

Fault tolerance in future processing and switching communication satellites is addressed by showing new methods for detecting hardware failures in the first major subsystem, the multichannel demultiplexer. An efficient method for demultiplexing frequency slotted channels uses multirate filter banks which contain fast Fourier transform processing. All numerical processing is performed at a lower rate commensurate with the small bandwidth of each bandbase channel. The integrity of the demultiplexing operations is protected by using real number convolutional codes to compute comparable parity values which detect errors at the data sample level. High rate, systematic convolutional codes produce parity values at a much reduced rate, and protection is achieved by generating parity values in two ways and comparing them. Parity values corresponding to each output channel are generated in parallel by a subsystem, operating even slower and in parallel with the demultiplexer that is virtually identical to the original structure. These parity calculations may be time shared with the same processing resources because they are so similar.

Redinbo, Robert↗

NASA NTRS1997

Characteristics of Seamounts Near Hawaii as Viewed by GLORIA

Using images and data acquired from the GLORIA sonar system, 390 seamounts within the U.S. Hawaiian Exclusive Economic Zone (HEEZ) off Hawaii have been studied. Their diameters range from 1 to 57 km. with most less than 15 km. Seamount abundance increases exponentially with decreasing size. The areal density of observed seamounts having diameters greater than 1 km is 182/10(exp 6) sq km. The theoretical abundance of seamounts of all sizes normalized to a unit area is (309 +/- 17)/10(exp 6) sq km, about an order of magnitude less than other surveyed areas of the Pacific. This may reflect a lower abundance of Cretaceous seamounts in this region, the covering of small seamounts by sediment, or discrepancies from the use of different data sets to derive the abundance statistics. The seamounts have morphologies ranging from steep-sided, flat-topped structures to cones to more amorphous structures; they are similar to volcanoes found elsewhere on the seafloor. A suite of secondary features associated with the seamounts includes summit craters, summit mounds, coalesced boundaries, landslides, and graben. Several seamount chains are aligned parallel to Cretaceous fracture zones, consistent with an origin close to the ancestral East Pacific Rise. Others are aligned parallel to the Necker Ridge, suggesting that they formed contemporaneously with Necker in the plate interior. This observation, together with high abundances of seamounts where other intraplate igneous processes have occurred, suggests some seamounts formed since leaving the spreading center.

Bridges, Nathan T.↗

NASA NTRS2001

Directly Driven Ion Outflow

We examine ionospheric outflows in the high altitude magnetospheric polar cap during the POLAR satellite's apogee on April 19, 1996 using the Thermal Ion Dynamics Experiment (TIDE) instrument. The elevated levels of O(+) observed in this pass may be due to the geophysical conditions during and prior to the apogee pass. In addition to the high abundance of O(+) relative to H(+), several other aspects of this data are noteworthy. We observe relationships between the density, velocity, and temperature which appear to be associated with perpendicular heating and the mirror force, rather than adiabatic expansion. The H(+) outflow is at a fairly constant flux which is consistent with being source limited by charge exchange at lower altitudes. Local centrifugal acceleration in the polar cap is found to be insufficient to account for the main variations we observe in the outflow velocity. The solar wind speed is high during this pass approximately 700 kilometers per second, and there are Alfve'n waves present in the solar wind such that the solar wind speed and IMF Bx are correlated. In this pass both the H(+) and O(+) outflow velocities correlate with both the solar wind speed and IMF fluctuations. Polar cap magnetometer and Hydra electron data show the same long period wave structure as found in the solar wind and polar cap ion outflow. In addition, the polar cap Poynting flux along the magnetic field direction correlates well with the H(+) temperature (R=0.84). We conclude that the solar wind can drive polar cap ion outflow particularly during polar squalls by setting up a parallel drop that is tens of eV which then causes the ion outflow velocity of O(+) and H(+), the electrons, and magnetic perturbations to vary in a similar fashion.

Elliott, H. A.↗

DOE OSTI2020

TriC: Distributed-memory Triangle Counting by Exploiting the Graph Structure

Graph analytics has emerged as an important tool in the analysis of large scale data from diverse application domains such as social networks, cyber security and bioinformatics. Counting the number of triangles in a graph is a fundamental kernel with several applications such as detecting the community structure of a graph or in identifying important vertices in a graph. The ubiquity of massive datasets is driving the need to scale graph analytics on parallel systems. However, numerous challenges exist in efficiently parallelizing graph algorithms, especially on distributed-memory systems. Irregular memory accesses and communication patterns, low computation to communication ratios, and the need for frequent synchronization are some of the leading challenges. In this paper, we present TriC, our distributed-memory implementation of triangle counting in graphs using the Message Passing Interface (MPI), as a submission to the 2020 GraphChallenge competition. Using a set of synthetic and real-world inputs from the challenge, we demonstrate a speedup of up to 90x relative to previous work on 32 processor-cores of a NERSC Cori node. We also provide details from distributed runs with up to8192 processes along with strong scaling results. The observations presented in this work provide an understanding of the system-level bottlenecks at scale that specifically impact sparse-irregular workloads and will therefore benefit other efforts to parallelize graph algorithms.

Halappanavar, Mahantesh↗

DOE OSTI2019

Energy levels, weighted oscillator strengths, transition rates, lifetimes, hyperfine structures and isotope shifts of He-like-Sn deduced from the relativistic multiconfiguration Dirac–Hartree–Fock and second-order many-body perturbation theory calculations

We disclose relativistic multiconfiguration Dirac–Hartree–Fock (MCDHF) spectrum calculations for SnXLIX. Energy levels, weighted oscillator strengths, isotope shifts, hyperfine structure and Landé g{sub J} factors are calculated for 127 odd- and even-parity states as well as lifetimes and transition rates between these states. To scrutinize the accuracy of our results, we have implemented parallel calculations using a Flexible Atomic Code (FAC) by introducing the Second-Order Many-Body Perturbation Theory (MBPT) method. Additionally, the Breit interaction and leading quantum electrodynamic effects (QED) are included as perturbations in extensive relativistic configuration interaction (RCI) calculations. We signal that, our calculations for SnXLIX are made for the first time and they provide to date the most accurate and complete atomic data related to this ion.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗

NASA NTRS1972

Structure and orientations of solar-wind interaction fronts - Pioneer 6.

An analysis is given of five stream-stream interaction events observed in the Pioneer 6 plasma and field data. That the time profiles of all the parameters are consistent among the events and with previous descriptions given in the literature substantiates the notion of a common interaction type. The velocity variations in four of the events tend to lie in planes approximately parallel to the corotation spiral; thus it is implied that the events are reasonably stationary in time in the corotating frame. The data are interpreted in terms of a corotating interaction front, which is a ridge of high pressure parallel to a corotating spiral. The increased pressure is due to radial compression of the streams. The east-west (zonal) flow directions also occur in the front and are shown to be produced by the zonal pressure gradient of the pressure ridge.

Siscoe, G. L.↗

NASA NTRS1975

The potential of multi-port optical memories in digital computing

A high-capacity memory with a relatively high data transfer rate and multi-port simultaneous access capability may serve as the basis for new computer architectures. The implementation of a multi-port optical memory is discussed. Several computer structures are presented that might profitably use such a memory. These structures include (1) a simultaneous record access system, (2) a simultaneously shared memory computer system, and (3) a parallel digital processing structure.

Alford, C. O.↗

NASA NTRS1987

Computer architecture for efficient algorithmic executions in real-time systems: New technology for avionics systems and advanced space vehicles

Improvements and advances in the development of computer architecture now provide innovative technology for the recasting of traditional sequential solutions into high-performance, low-cost, parallel system to increase system performance. Research conducted in development of specialized computer architecture for the algorithmic execution of an avionics system, guidance and control problem in real time is described. A comprehensive treatment of both the hardware and software structures of a customized computer which performs real-time computation of guidance commands with updated estimates of target motion and time-to-go is presented. An optimal, real-time allocation algorithm was developed which maps the algorithmic tasks onto the processing elements. This allocation is based on the critical path analysis. The final stage is the design and development of the hardware structures suitable for the efficient execution of the allocated task graph. The processing element is designed for rapid execution of the allocated tasks. Fault tolerance is a key feature of the overall architecture. Parallel numerical integration techniques, tasks definitions, and allocation algorithms are discussed. The parallel implementation is analytically verified and the experimental results are presented. The design of the data-driven computer architecture, customized for the execution of the particular algorithm, is discussed.

Carroll, Chester C.↗

NASA NTRS1997

Charon Toolkit for Parallel, Implicit Structured-Grid Computations: Functional Design

In a previous report the design concepts of Charon were presented. Charon is a toolkit that aids engineers in developing scientific programs for structured-grid applications to be run on MIMD parallel computers. It constitutes an augmentation of the general-purpose MPI-based message-passing layer, and provides the user with a hierarchy of tools for rapid prototyping and validation of parallel programs, and subsequent piecemeal performance tuning. Here we describe the implementation of the domain decomposition tools used for creating data distributions across sets of processors. We also present the hierarchy of parallelization tools that allows smooth translation of legacy code (or a serial design) into a parallel program. Along with the actual tool descriptions, we will present the considerations that led to the particular design choices. Many of these are motivated by the requirement that Charon must be useful within the traditional computational environments of Fortran 77 and C. Only the Fortran 77 syntax will be presented in this report.

VanderWijngaart, Rob F.↗

DOE OSTI2023

A Hybrid Physics-Based, Data-Driven Approach to Model Damage Accumulation in Corrosion of Polymeric Adhesives

The degradation of polymeric adhesives in dissimilar joints is a menace to electric and structural components of the automotive industry. In polymeric adhesives, failure often occurs due to damage accumulated from discrete environmental sources—thermal degradation, oxidation, hydrolysis, radiation, and moisture—that are combined with progressive damage mechanisms, such as aging and fatigue. Because most damage mechanisms that lead to degradation act in parallel, the estimation of the lifetime of a polymeric material becomes a significant reliability issue, no study currently exists that can simultaneously consider even two of these phenomena. Most current efforts are directed toward a single-phenomenon, single-model approach in which a model is developed to cover one specific damage mechanism. While this approach is advantageous in exploring single mechanisms, it is strongly inconclusive for degradation that occurs by multiple damage mechanisms. Our team plans to take a fresh perspective by designing a hybrid constitutive/data-driven approach that allows models of different damage mechanisms to be integrated into one model and then used to explore the degradation-induced failure of polymeric adhesives. The theoretical-computational part of this work is divided into four research components as described in the Approach section below.

36 MATERIALS SCIENCE↗

DOE OSTI2024

Crystal structure of nicarbazin, (C 13 H 10 N 4 O 5 )(C 6 H 8 N 2 O)

The crystal structure of nicarbazin has been solved and refined using synchrotron X-ray powder diffraction data and optimized using density functional theory techniques. Nicarbazin is a co-crystal of 4,4′-dinitrocarbanilide (DNC) and 2-hydroxy-4,6-dimethylpyrimidine (HDP) molecules. Nicarbazin crystallizes in space groupP-1(#2) witha= 6.90659(8),b= 12.0794(4),c= 13.5040(7) Å,α= 115.5709(11),β= 102.3658(6),γ= 91.9270(4)°,V= 982.466(5) Å 3 , andZ= 2. The DNC and HDP molecules are linked by two strong N–H⋯O and N–H⋯N hydrogen bonds, and the HDP molecules are linked into centrosymmetric dimers by another N–H⋯O hydrogen bond. These strong hydrogen bonds link the molecules into layers parallel to theab-plane and parallel stacking of both DNC and HDP molecules is prominent in the structure. The powder pattern has been submitted to ICDD for inclusion in the Powder Diffraction File™ (PDF®).

Materials Science↗

DOE OSTI2020

PySpawn: Software for Nonadiabatic Quantum Molecular Dynamics

The ab initio multiple spawning (AIMS) method enables nonadiabatic quantum molecular dynamics simulations in an arbitrary number of dimensions, with potential energy surfaces provided by electronic structure calculations performed on-the-fly. However, the intricacy of the AIMS algorithm complicates software development, deployment on modern shared computer resources, and post-simulation data analysis. PySpawn is a nonadiabatic molecular dynamics software package that addresses these issues. Here, the program is designed to be easily interfaced with electronic structure software, and an interface to the TeraChem software package is described here. PySpawn introduces a task-based reorganization of the AIMS algorithm, allowing fine-grained restart capability and setting the stage for efficient parallelization in a future release. PySpawn includes a user-friendly and interactive Python analysis module that will enable novice users to painlessly adopt AIMS. As a demonstration of PySpawn’s simulation capability and analysis module, we report complete active space self-consistent field–based AIMS simulations of the 1,2- dithienyl-1,2-dicyanoethene molecule, a promising molecular photoswitch.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

NASA NTRS1986

Average dimension and magnetic structure of the distant Venus magnetotail

The first major statistical investigation of the far wake of an unmagnetized object embedded in the solar wind is reported. The investigation is based on Pioneer Venus Orbiter magnetometer data from 70 crossings of the Venus wake at altitudes between 5 and 11 Venus radii during reasonably steady IMF conditions. It is found that Venus has a well-developed-tail, flaring with altitude and possibly broader in the direction parallel to the IMF cross-flow component. Tail lobe field polarities and the direction of the cross-tail field are consistent with tail accretion from the solar wind. Average values for the cross-tail field (2 nT) and the distant tail flux (3 MWb) indicate that most distant tail field lines close across the center of the tail and are not rooted in the Venus ionosphere. The findings are illustrated in a three-dimensional schematic.

Saunders, M. A.↗

NASA NTRS1993

The infrared and microwave spectroscopy of the argon-propyne dimer

Microwave and infrared measurements are reported for the van der Waals complex ArCH3CCH and its isotopomers. The structure is T-shaped with equilibrium center-of-mass separation of 3.73 A and an angle of 82 deg between the molecule symmetry axis and the van der Waals bond. The infrared and microwave spectra are complex due to the effects of a slightly hindered internal rotor. Analysis of the spectral data shows that the dipole moment is almost parallel to the dimer b axis. A modified vibration/rotation Hamiltonian that includes an internal rotor potential is used to show that the barrier to internal rotation is near 10.8/cm.

Blake, Thomas A.↗