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NASA NTRS1995

Highly-Parallel, Highly-Compact Computing Structures Implemented in Nanotechnology

In this paper, we describe work in which we are evaluating how the evolving properties of nano-electronic devices could best be utilized in highly parallel computing structures. Because of their combination of high performance, low power, and extreme compactness, such structures would have obvious applications in spaceborne environments, both for general mission control and for on-board data analysis. However, the anticipated properties of nano-devices mean that the optimum architecture for such systems is by no means certain. Candidates include single instruction multiple datastream (SIMD) arrays, neural networks, and multiple instruction multiple datastream (MIMD) assemblies.

Crawley, D. G.↗

DOE OSTI2019

Kinetics and Mechanism of Nickel Oxide Reduction by Methane

Nickel oxide reduction by methane is of particular importance in catalysis, extractive metallurgy, and clean power generation technologies. Despite extensive investigations of the NiO + CH 4 reaction, many questions remain about its kinetics and molecular and structural transformation mechanisms. We discuss the reduction kinetics of bulk polycrystalline NiO by CH 4 using a new calorimetric method. The technique permits rapid, controllable heating of the NiO/Ni wires and continuous data (electrical power, the electrical resistivity of the wire, and temperature) acquisition with a frequency of 10 kHz. The method also allows arresting and preservation of the structure of the sample by programmed termination of electric power in thin specimens. This approach, coupled with ex situ electron microscopy, allows determination of the reaction rate and tracking of the ongoing structural transformations. The mechanism of NiO reduction by methane is suggested based on direct correlations between reaction kinetics and the observed microstructure transformations. The kinetic data treatment revealed that the nucleation-growth model describes the reaction kinetics. Ex situ microscopy observations of reacted specimens showed that the first nuclei rapidly accelerate the process. Pore formation occurs at the nucleation sites, and the porous structure then quickly grows into the bulk NiO. The second type of reduced Ni microstructure, compact layer, can be observed only on the outer surface of the wire. Based on kinetic data and microstructural observations, a mechanism of reduction was suggested according to which porous microstructure forms predominantly by NiO reduction with carbon. The compact layer observed on the outer surface of the wire forms through the diffusion-controlled hydrogen reduction.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

DOE OSTI2024

Predicting non-linear stress–strain response of mesostructured cellular materials using supervised autoencoder

Recent breakthroughs in advanced manufacturing capabilities have made it possible to design and print sophisticated topologies of cellular structures using diverse engineering materials such as metals, polymers, and ceramics. In these architectured materials, it is often desirable to tailor the mechanical properties by altering the unit cell topology. This necessitates an in-depth understanding of how the topology of the unit cell structure affects the macroscopic behavior of the material in both the linear and the non-linear regimes encountered under large compression. Here, we have developed a machine learning (ML) approach capable of accelerating the prediction of the stress–strain response of a polymer-based cellular structure under uniaxial confined compression. As part of generating the training data for ML, 60,000 mesostructures were generated using a relatively novel approach based on cellular automata, and their corresponding stress–strain responses were obtained from the finite element simulations. Principal component analysis (PCA) was used to reduce the dimensionality of the stress–strain curves. With only 20 principal components, PCA captured 99.89% of the variance in the stress–strain curves while reducing the dimensionality by 5X. ML using supervised autoencoder was able to successfully speed up the prediction of the non-linear stress–strain response of a unit cell by up to 4600X. The proposed method can serve as an efficient data generation tool and a rapid means for predicting the structure–property relationship through accelerated forward modeling of cellular materials under compaction, in cases where the macroscopic stress–strain response is governed by the unit-cell topology.

36 MATERIALS SCIENCE↗

DOE OSTI2022

New results from the CUORE experiment

We report that the Cryogenic Underground Observatory for Rare Events (CUORE) is the first bolometric experiment searching for neutrino-less double-beta (0vββ) decay that has been able to reach the one-ton scale. The detector, located at the Laboratori Nazionali del Gran Sasso in Italy, consists of an array of 988 TeO 2 crystals arranged in a compact cylindrical structure of 19 towers. Following the completion of the detector construction in August 2016, CUORE began its first physics data run in 2017 at a base temperature of about 10 mK. Following multiple optimization campaigns in 2018, CUORE is currently in stable operating mode. In 2019, CUORE released its second result of the search for 0vββ corresponding to a TeO 2 exposure of 372.5 kg∙yr and a median exclusion sensitivity to a 130 Te 0vββ decay half-life of 1.7 ∙ 10 25 yr. We find no evidence for 0vββ decay and set a 90% C.I. Bayesian lower limit of 3.2 ∙ 10 25 yr on the 130 Te 0vββ decay half-life. We present the current status of CUORE’s search for 0vββ. We give an update of the CUORE background model and the measurement of the 130 Te two neutrino double-beta (2vββ) decay half-life. Eventually, we show the preliminary results on half-life limits from the analysis of 130 Te 0vββ and 2vββ decay to the first 0 + excited state of 130 Xe.

72 PHYSICS OF ELEMENTARY PARTICLES AND FIELDS↗

DOE OSTI2020

New results from the CUORE experiment

The Cryogenic Underground Observatory for Rare Events (CUORE) is the first cryogenic experiment searching for neutrinoless double-beta ($0\nu\beta\beta$) decay that has been able to reach the one-ton scale. The detector, located at the Laboratori Nazionali del Gran Sasso in Italy, consists of an array of 988 TeO$_2$ crystals arranged in a compact cylindrical structure of 19 towers. Following the completion of the detector construction in August 2016, CUORE began its first physics data run in 2017 at a base temperature of about 10 mK. Following multiple optimization campaigns in 2018, CUORE is currently in stable operating mode. In 2019, CUORE released its 2\textsuperscript{nd} result of the search for $0\nu\beta\beta$ with a TeO$_2$ exposure of 372.5 kg$\cdot$yr and a median exclusion sensitivity to a $^{130}$Te $0\nu\beta\beta$ decay half-life of $1.7\cdot 10^{25}$ yr. We find no evidence for $0\nu\beta\beta$ decay and set a 90\% C.I. (credibility interval) Bayesian lower limit of $3.2\cdot 10^{25}$ yr on the $^{130}$Te $0\nu\beta\beta$ decay half-life. In this work, we present the current status of CUORE's search for $0\nu\beta\beta$, as well as review the detector performance. Finally, we give an update of the CUORE background model and the measurement of the $^{130}$Te two neutrino double-beta ($2\nu\beta\beta$) decay half-life.

72 PHYSICS OF ELEMENTARY PARTICLES AND FIELDS↗

DOE OSTI2020

Crystal structure of an Escherichia coli Hfq Core (residues 2–69)–DNA complex reveals multifunctional nucleic acid binding sites

Hfq regulates bacterial gene expression post-transcriptionally by binding small RNAs and their target mRNAs, facilitating sRNA-mRNA annealing, typically resulting in translation inhibition and RNA turnover. Hfq is also found in the nucleoid and binds double-stranded (ds) DNA with a slight preference for A-tracts. Here, we present the crystal structure of the Escherichia coli Hfq Core bound to a 30 bp DNA, containing three 6 bp A-tracts. Although previously postulated to bind to the ‘distal’ face, three statistically disordered double stranded DNA molecules bind across the proximal face of the Hfq hexamer as parallel, straight rods with B-DNA like conformational properties. One DNA duplex spans the diameter of the hexamer and passes over the uridine-binding proximal-face pore, whereas the remaining DNA duplexes interact with the rims and serve as bridges between adjacent hexamers. Binding is sequence-independent with residues N13, R16, R17 and Q41 interacting exclusively with the DNA backbone. Atomic force microscopy data support the sequence-independent nature of the Hfq-DNA interaction and a role for Hfq in DNA compaction and nucleoid architecture. Our structure and nucleic acid-binding studies also provide insight into the mechanism of sequence-independent binding of Hfq to dsRNA stems, a function that is critical for proper riboregulation.

59 BASIC BIOLOGICAL SCIENCES↗

DOE OSTI2019

Design and simulation of an all optical full-adder based on photonic crystals

In this paper, we have designed and investigated a new all optical full-adder based on two-dimensional photonic crystal, using interaction between incident signals in optical waveguides. The designed structure is simple and it is only consisted of 15 × 22 dielectric rods with a radius of 109 nm in a square cell and lattice constant of 409 nm, which incorporates of five optical waveguides. Two types of defects have been used to control the light behavior. The surface of the proposed structure is equal to 72 μm{sup 2}, hence it is very compact. The operating wavelength of the proposed device is 1550 nm which is appropriate for telecommunication systems. The average delay time of the device is less than 2 ps, which indicates a data rate of more than 0.5 THz. This structure has a smaller size, faster response, and larger separation, between logic level 0 and 1, compared to two previously reported structures (the average constant ratio of device is 11 dB).

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗

DOE OSTI2022

libwfa: Wavefunction analysis tools for excited and open‐shell electronic states

Abstract An open‐source software library for wavefunction analysis, libwfa, provides a comprehensive and flexible toolbox for post‐processing excited‐state calculations, featuring a hierarchy of interconnected visual and quantitative analysis methods. These tools afford compact graphical representations of various excited‐state processes, provide detailed insight into electronic structure, and are suitable for automated processing of large data sets. The analysis is based on reduced quantities, such as state and transition density matrices (DMs), and allows one to distill simple molecular orbital pictures of physical phenomena from intricate correlated wavefunctions. The implemented descriptors provide a rigorous link between many‐body wavefunctions and intuitive physical and chemical models, for example, exciton binding, double excitations, orbital relaxation, and polyradical character. A broad range of quantum‐chemical methods is interfaced with libwfa via a uniform interface layer in the form of DMs. This contribution reviews the structure of libwfa and highlights its capabilities by several representative use cases. This article is categorized under: Software > Quantum Chemistry Theoretical and Physical Chemistry > Spectroscopy

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

DOE OSTI2018

Outlier analyses of the Protein Data Bank archive using a probability-density-ranking approach

Outlier analyses are central to scientific data assessments. Conventional outlier identification methods do not work effectively for Protein Data Bank (PDB) data, which are characterized by heavy skewness and the presence of bounds and/or long tails. We have developed a data-driven nonparametric method to identify outliers in PDB data based on kernel probability density estimation. Unlike conventional outlier analyses based on location and scale, Probability Density Ranking can be used for robust assessments of distance from other observations. Analyzing PDB data from the vantage points of probability and frequency enables proper outlier identification, which is important for quality control during deposition-validation-biocuration of new three-dimensional structure data. Ranking of Probability Density also permits use of Most Probable Range as a robust measure of data dispersion that is more compact than Interquartile Range. The Probability-Density-Ranking approach can be employed to analyze outliers and data-spread on any large data set with continuous distribution.

59 BASIC BIOLOGICAL SCIENCES↗

DOE OSTI2025

Topology-imprinting in nonlinear metasurfaces

Flat optical components, or metasurfaces, have transformed optical imaging, data storage, information processing, and biomedical applications by providing unprecedented control over light-matter interactions. These nano-engineered structures enable compact, multidimensional manipulation of light’s amplitude, phase, polarization, and wavefront, producing scalar and vector beams with unique properties such as orbital angular momentum and knotted topologies. This flexibility has potential applications in optical communication and imaging, particularly in complex environments such as atmospheric turbulence and undersea scattering. However, designing metasurfaces for shorter wavelengths, such as visible and ultraviolet light, remains challenging due to fabrication limitations and material absorption. Here, we introduce an innovative concept called topology imprinting using judiciously designed all-dielectric nonlinear optical metasurfaces to replicate desired waveforms at fundamental and harmonic frequencies, opening promising avenues for advanced photonic applications.

42 ENGINEERING↗

NASA NTRS2008

The Atmospheric Dynamics of Alpha Tau (K5 III) -- Clues to Understanding the Magnetic Dynamo

Using HST/GHRS, HST/STIS and FUSE archival data for (alpha) Tau and the CHIANTI spectroscopic code, we have derived line shifts, volumetric emission measures, and plasma density estimates, and calculated filling factors for a number of UV lines forming between 10,000 K and 300,000 K in the outer atmosphere of this red giant star. The data suggest the presence of low-temperature extended regions and high-temperature compact regions, associated with magnetically open and closed structures in the stellar atmosphere, respectively. The signatures of UV lines from Alpha Tau can be consistently understood via a model of upward-traveling Alfven waves in a gravitationally stratified atmosphere. These wakes cause non-thermal broadening in UV lines due to unresolved wave motions and downward plasma motions in compact magnetic loops heated by resonant .4lf\en wave heating. We discuss implications of this interpretation for understanding the nature of magnetic dynamos operating in late-type giants.

Carpenter Kenneth G.↗

NASA NTRS2008

The Atmospheric Dynamics of alpha Tau (K5 III) - Clues to Understanding the Magnetic Dynamo in Late-Type Giant Stars

Using HST/GHRS, HST/STIS and FUSE archival data for alpha Tau and the CHIANTI spectroscopic code, we have derived line shifts, volumetric emission measures, and plasma density estimates, and calculated filling factors for a number of UV lines forming between 10,000 K and 300,000 K in the outer atmosphere of this red giant star. The data suggest the presence of low-temperature extended regions and high-temperature compact regions, associated with magnetically open and closed structures in the stellar atmosphere, respectively. The signatures of UV lines from alpha Tau can be consistently understood via a model of upward-traveling Alfven waves in a gravitationally stratified atmosphere. These waves cause non-thermal broadening in UV lines due to unresolved wave motions and downward plasma motions in compact magnetic loops heated by resonant Alfven wave heating.

Carpenter, Kenneth G.↗

NASA NTRS2008

The Atmospheric Dynamics of alpha Tau (K5 III) - Clues to Understanding the Magnetic Dynamo in Late-Type Giant Stars

Carpenter, Kenneth G.↗

NASA NTRS2008

The Atmospheric Dynamics of Alpha Tau (K5 III) - Clues to Understanding the Magnetic Dynamo in Late-Type Giant Stars

Using HST/GHRS, HST/STIS and FUSE archival data for a Tau and the CHIANTI spectroscopic code, we have derived line shifts, volumetric emission measures, and plasma density estimates, and calculated filling factors for a number of UV lines forming between 10,000 K and 300,000 K in the outer atmosphere of this red giant star. The data suggest the presence of low-temperature extended regions and high-temperature compact regions, associated with magnetically open and closed structures in the stellar atmosphere, respectively. The signatures of UV lines from a Tau can be consistently understood via a model of upward-traveling Alfv6n waves in a gravitationally stratified atmosphere. These waves cause nonthermal broadening in UV lines due to unresolved wave motions and downward plasma motions in compact magnetic loops heated by resonant Alfven wave heating.

Carpenter, Kenneth G.↗

NASA NTRS2010

Analysis of Air Traffic Track Data with the AutoBayes Synthesis System

The Next Generation Air Traffic System (NGATS) is aiming to provide substantial computer support for the air traffic controllers. Algorithms for the accurate prediction of aircraft movements are of central importance for such software systems but trajectory prediction has to work reliably in the presence of unknown parameters and uncertainties. We are using the AutoBayes program synthesis system to generate customized data analysis algorithms that process large sets of aircraft radar track data in order to estimate parameters and uncertainties. In this paper, we present, how the tasks of finding structure in track data, estimation of important parameters in climb trajectories, and the detection of continuous descent approaches can be accomplished with compact task-specific AutoBayes specifications. We present an overview of the AutoBayes architecture and describe, how its schema-based approach generates customized analysis algorithms, documented C/C++ code, and detailed mathematical derivations. Results of experiments with actual air traffic control data are discussed.

Schumann, Johann Martin Philip↗

NASA NTRS1990

More data on (possible) gamma ray (point) sources

The 2CG catalog of gamma ray sources was compiled before detailed knowledge was available on the fine-scale structure of the diffuse Galactic gamma-ray emission. Two independent analyses to discriminate sources which are either compact objects of due to very local and strong enhancements in the Galactic cosmic-ray distribution from those which are artifacts due to the clumpy gas distribution are about to be completed: a maximum likelihood analysis and a cross correlation analysis. Arguments are given why differences, and therefore confusion, and in resulting source lists can be expected. Detailed analysis of all COS-B gamma-ray data on Geminga (2CG195+04), reveals the existence of a drastic spectral break below 200 MeV. A power-law spectrum with index -1.88 fits the data above about 100 MeV to 3.2 GeV, however, there are also indications for a spectral break above these energies. For energies above about 100 MeV no evidence for a long-term time variability was found. The error region of Geminga was searched for a radio counterpart at wavelengths of 90, 49, 21, 6, and 2 cm using the Westerbork Synthesis Radio Telescope and the Very Large Array. So far, 16 sources were detected in this error region. In the direction of 1E0630+178, the Einstein x ray source proposed to be a Vela-like pulsar and the counterpart of Geminga, no radio source was found at 21, 49, and 90 cm with 3 sigma upper limits on the flux densities ranging from 0.5 mJy at 21 cm to 4.5 mJy at 90 cm. Detailed structures in local molecular cloud complexes are so far only resolved in gamma rays for the closet and most massive complexes, namely those in the Orion-Monoceros and the Ophiuchus regions. For both region, there is circumstantial evidence for gamma ray emission from molecular gas that was photodissociated after the passage of a SN shell.

Hermsen, W.↗

NASA NTRS1980

Possible fluid dynamical interpretation of some reported features in the Jovian atmosphere

A fluid dynamical interpretation is presented of the two major types of disturbance found in the southern hemisphere of Jupiter by the Voyager 1 imaging data. The observed features always occur together, and consist of a compact elliptically shaped formation having an anticyclonic flow which is poleward of a pair of more elongated cyclonic structures, as in the Great Red Spot and the white ovals. It is noted that the anticyclonic features at 41 deg S may be described by the cnoidal wave solutions to the appropriate nonlinear evolution equation, and that flow patterns derived in the vicinity of the Great Red Spot and white ovals are strikingly similar to those obtained for the flow around a solitary wave of the type than can exist in a zonal flow such as that found in the Jupiter atmosphere. Results of computations in terms of solitary wave theory of flow fields in the atmospheric structure and zonal velocity profiles determined from Voyager infrared spectroscopy and radiometry data are then presented which show that the pattern must be a singular solitary wave mode, the east-west structure of which is best described by the Korteweg-de-Vries equation

Maxworthy, T.↗

DOE OSTI2020

Tetrahedral Trees: A Family of Hierarchical Spatial Indexes for Tetrahedral Meshes

In this work, we address the problem of performing efficient spatial and topological queries on large tetrahedral meshes with arbitrary topology and complex boundaries. Such meshes arise in several application domains, such as 3D Geographic Information Systems (GISs), scientific visualization, and finite element analysis. To this aim, we propose Tetrahedral trees, a family of spatial indexes based on a nested space subdivision (an octree or a kD-tree) and defined by several different subdivision criteria. We provide efficient algorithms for spatial and topological queries on Tetrahedral trees and compare to state-of-the-art approaches. Our results indicate that Tetrahedral trees are an improvement over R*-trees for querying tetrahedral meshes; they are more compact, faster in many queries, and stable at variations of construction thresholds. They also support spatial queries on more general domains than topological data structures, which explicitly encode adjacency information for efficient navigation but have difficulties with domains with a non-trivial geometric or topological shape.

97 MATHEMATICS AND COMPUTING↗