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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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All sourcesNASA NTRSDOE OSTI
DOE OSTI2017

Tribological performance of monolithic copper thin films during nanowear

Mathematical models suggest that the strain along the film formed by parallel passes of a nanoindentation probe in contact with the film can be either homogenous or heterogeneous, depending on contact pressure and spacing between passes. Here, in this study, a 1 µm copper thin film was worn with a cono-spherical diamond probe with normal loads ranging from 25 to 800 µN and wear box edge lengths of 40, 60, and 80 µm. The nanoindenter counterface was rastered across the surface to mimic dry sliding wear. To determine potential strain field changes, 10-step quasi-static indents (200–2000 µN) were performed using nanoindentation inside the wear boxes created at various loads to determine if a strain field alteration could be observed in changes in hardness of the copper thin film. It was shown that there was a softening effect in the hardness for normal loads < 400 µN used during nanowear compared to the as-deposited copper. Normal loads ≥ 400 µN had a similar or higher hardness than the as-deposited copper. This is believed to have occurred due to a relaxation in the residual stresses created during deposition in the copper thin films at lower loads, which caused a decrease in hardness. Conversely, at the higher loads, increased deformation leads to an increase in hardness. Lastly, all of the wear boxes displayed a higher estimated strain hardening exponent than the as-deposited material.

36 MATERIALS SCIENCE↗
DOE OSTI2021

The Completed SDSS-IV Extended Baryon Oscillation Spectroscopic Survey: N-body Mock Challenge for Galaxy Clustering Measurements

We develop a series of N-body data challenges, functional to the final analysis of the extended Baryon Oscillation Spectroscopic Survey (eBOSS) Data Release 16 (DR16) galaxy sample. The challenges are primarily based on high-fidelity catalogues constructed from the Outer Rim simulation - a large box size realization (3h(-1) Gpc) characterized by an unprecedented combination of volume and mass resolution, down to 1.85 x 10(9) h(-1)M(circle dot). We generate synthetic galaxy mocks by populating Outer Rim haloes with a variety of halo occupation distribution (HOD) schemes of increasing complexity, spanning different redshift intervals. We then assess the performance of three complementary redshift space distortion (RSD) models in configuration and Fourier space, adopted for the analysis of the complete DR16 eBOSS sample of Luminous Red Galaxies (LRG5). We find all the methods mutually consistent, with comparable systematic errors on the Alcock-Paczynski parameters and the growth of structure, and robust to different HOD prescriptions - thus validating the robustness of the models and the pipelines used for the baryon acoustic oscillation (BAO) and full shape clustering analysis. In particular, all the techniques are able to recover and alpha(11) to within 0.9 per cent, and f sigma(8) to within 1.5 per cent. As a by-product of our work, we are also able to gain interesting insights on the galaxy-halo connection. Our study is relevant for the final eBOSS DR16 'consensus cosmology', as the systematic error budget is informed by testing the results of analyses against these high-resolution mocks. In addition, it is also useful for future large-volume surveys, since similar mock-making techniques and systematic corrections can be readily extended to model for instance the Dark Energy Spectroscopic Instrument (DESI) galaxy sample.

cosmology: theory, large-scale structure of Univer↗
DOE OSTI2025

Improved Gas Plume Identification Using Nearest Neighbor Methods for Background Estimation

Longwave infrared (LWIR) hyperspectral imaging (HSI) can be used for many tasks in remote sensing, including detecting and identifying effluent gases by LWIR sensors on airborne platforms. Identification is used after detection to increase confidence in weakly detected plumes, reduce false positives from detection, and distinguish between similar and confounding material signatures. Background estimation is an important step used to reveal the unique spectral characteristics of the detected gas, allowing the identification model to determine what the gas is specifically. The importance of proper background estimation increases when dealing with weak signals, large libraries of gases of interest, and uncommon or heterogeneous backgrounds. In this article, we propose two methods for background estimation: a novel k-nearest segments (KNS) algorithm and the standard k-nearest neighbors (KNN) algorithm. We test our methods and three existing background estimation methods for comparison against global background estimation to determine which performs best at estimating the true background radiance under a plume and for increasing identification confidence using a neural network classification model. We compare the different methods using 640 simulated weak plumes in an urban environment. For identification, our KNS algorithm improves median neural network identification confidence by 53.2%. For background radiance estimation, the KNN algorithm provides a median of 49 times less RMSE than global background estimation. Furthermore, KNN is the easiest method to tune for different plumes, making it an excellent “out of the box” background estimator.

47 OTHER INSTRUMENTATION↗
DOE OSTI2018

Scaling Structured Multigrid to 500K+ Cores Through Coarse-Grid Redistribution

The effcient solution of sparse, linear systems resulting from the discretization of partial differential equations is crucial to the performance of many physics-based simulations. The algorithmic optimality of multilevel approaches for common discretizations makes them a good candidate for an efficient parallel solver. Yet, modern architectures for high-performance computing systems continue to challenge the parallel scalability of multilevel solvers. While algebraic multigrid methods are robust for solving a variety of problems, the increasing importance of data locality and cost of data movement in modern architectures motivates the need to carefully exploit structure in the problem. Robust logically structured variational multigrid methods, such as Black Box Multigrid (BoxMG), maintain structure throughout the multigrid hierarchy. This avoids indirection and increased coarse- grid communication costs typical in parallel algebraic multigrid. Nevertheless, the parallel scalability of structured multigrid is challenged by coarse-grid problems where the overhead in communication dominates computation. In this paper, an algorithm is introduced for redistributing coarse-grid problems through incremental agglomeration. Guided by a predictive performance model, this algorithm provides robust redistribution decisions for structured multilevel solvers. A two-dimensional diffusion problem is used to demonstrate the significant gain in performance of this algorithm over the previous approach that used agglomeration to one processor. In addition, the parallel scalability of this approach

97 MATHEMATICS AND COMPUTING↗
DOE OSTI2023

Hand Calculation Methods for Nuclear Criticality Safety

This primer provides an overview of the most common hand calculation methods used for criticality safety calculations. The most widely used tools available to a nuclear criticality safety (NCS) practitioner are probably the common Monte Carlo or deterministic criticality safety codes, which can be used to model very complex systems. However, use of these codes can obscure the parameters to which a particular fissile system may be sensitive, whereas the hand calculation methods can be used to delve into the ways each parameter may affect the reactivity of a fissile material system. Furthermore, practitioners must avoid using computer codes as devices that take inputs and simply provide outputs (i.e., a “black box”). Many years ago, pioneers such as Joe Thomas, David Smith, and Hugh Paxton, among others in the field of nuclear criticality safety, took the time before the advent of high-speed desktop computers to create simple hand methods for criticality safety analyses. Some of the methods can be used for single fissile units; others are applicable to fissile units arranged into simple array configurations. This primer discusses the applicability of the various methods, illustrates how they are used, and provides an interpretation of the various results. The NCS practitioner will need to spend time to master the methods that could be most useful; however, they can provide the practitioner with fast and accurate answers to criticality safety problems if they are used correctly and if critical data exist for the problem at hand. Hand calculation methods can be used as a starting point for more advanced calculations, and in many circumstances, they can provide sensitivity and perturbation information more quickly than using a criticality code.

73 NUCLEAR PHYSICS AND RADIATION PHYSICS↗
NASA NTRS2016

Microarray Data Analysis of Space Grown Arabidopsis Leaves for Genes Important in Vascular Patterning

Venation patterning in leaves is a major determinant of photosynthesis efficiency because of its dependency on vascular transport of photoassimilates, water, and minerals. Arabidopsis thaliana grown in microgravity show delayed growth and leaf maturation. Gene expression data from the roots, hypocotyl, and leaves of A. thaliana grown during spaceflight vs. ground control analyzed by Affymetrix microarray are available through NASA's GeneLab (GLDS-7). We analyzed the data for differential expression of genes in leaves resulting from the effects of spaceflight on vascular patterning. Two genes were found by preliminary analysis to be upregulated during spaceflight that may be related to vascular formation. The genes are responsible for coding an ARGOS like protein (potentially affecting cell elongation in the leaves), and an F-box/kelch-repeat protein (possibly contributing to protoxylem specification). Further analysis that will focus on raw data quality assessment and a moderated t-test may further confirm upregulation of the two genes and/or identify other gene candidates. Plants defective in these genes will then be assessed for phenotype by the mapping and quantification of leaf vascular patterning by NASA's VESsel GENeration (VESGEN) software to model specific vascular differences of plants grown in spaceflight.

Weitzeal, A. J.↗
DOE OSTI2016

General Description of Fission Observables: GEF Model Code

The GEF (“GEneral description of Fission observables”) model code is documented. It describes the observables for spontaneous fission, neutron-induced fission and, more generally, for fission of a compound nucleus from any other entrance channel, with given excitation energy and angular momentum. The GEF model is applicable for a wide range of isotopes from Z = 80 to Z = 112 and beyond, up to excitation energies of about 100 MeV. The results of the GEF model are compared with fission barriers, fission probabilities, fission-fragment mass- and nuclide distributions, isomeric ratios, total kinetic energies, and prompt-neutron and prompt-gamma yields and energy spectra from neutron-induced and spontaneous fission. Derived properties of delayed neutrons and decay heat are also considered. The GEF model is based on a general approach to nuclear fission that explains a great part of the complex appearance of fission observables on the basis of fundamental laws of physics and general properties of microscopic systems and mathematical objects. The topographic theorem is used to estimate the fission-barrier heights from theoretical macroscopic saddle-point and ground-state masses and experimental ground-state masses. Motivated by the theoretically predicted early localisation of nucleonic wave functions in a necked-in shape, the properties of the relevant fragment shells are extracted. These are used to determine the depths and the widths of the fission valleys corresponding to the different fission channels and to describe the fission-fragment distributions and deformations at scission by a statistical approach. A modified composite nuclear-level-density formula is proposed. It respects some features in the superfluid regime that are in accordance with new experimental findings and with theoretical expectations. These are a constant-temperature behaviour that is consistent with a considerably increased heat capacity and an increased pairing condensation energy that is consistent with the collective enhancement of the level density. The exchange of excitation energy and nucleons between the nascent fragments on the way from saddle to scission is estimated according to statistical mechanics. As a result, excitation energy and unpaired nucleons are predominantly transferred to the heavy fragment in the superfluid regime. This description reproduces some rather peculiar observed features of the prompt-neutron multiplicities and of the even-odd effect in fission-fragment Z distributions. For completeness, some conventional descriptions are used for calculating pre-equilibrium emission, fission probabilities and statistical emission of neutrons and gamma radiation from the excited fragments. Preference is given to simple models that can also be applied to exotic nuclei compared to more sophisticated models that need precise empirical input of nuclear properties, e.g. spectroscopic information. The approach reveals a high degree of regularity and provides a considerable insight into the physics of the fission process. Fission observables can be calculated with a precision that complies with the needs for applications in nuclear technology without specific adjustments to measured data of individual systems. The GEF executable runs out of the box with no need for entering any empirical data. This unique feature is of valuable importance, because the number of systems and energies of potential significance for fundamental and applied science will never be possible to be measured. The relevance of the approach for examining the consistency of experimental results and for evaluating nuclear data is demonstrated.

73 NUCLEAR PHYSICS AND RADIATION PHYSICS↗
DOE OSTI2025

SIDDA: SInkhorn Dynamic Domain Adaptation

Modern neural networks (NNs) often do not generalize well in the presence of a "covariate shift"; that is, in situations where the training and test data distributions differ, but the conditional distribution of classification labels remains unchanged. In such cases, NN generalization can be reduced to a problem of learning more domain-invariant features. Domain adaptation (DA) methods include a range of techniques aimed at achieving this; however, these methods have struggled with the need for extensive hyperparameter tuning, which then incurs significant computational costs. In this work, we introduce SIDDA, an out-of-the-box DA training algorithm built upon the Sinkhorn divergence, that can achieve effective domain alignment with minimal hyperparameter tuning and computational overhead. We demonstrate the efficacy of our method on multiple simulated and real datasets of varying complexity, including simple shapes, handwritten digits, and real astronomical observations. SIDDA is compatible with a variety of NN architectures, and it works particularly well in improving classification accuracy and model calibration when paired with equivariant neural networks (ENNs). We find that SIDDA enhances the generalization capabilities of NNs, achieving up to a ≈40% improvement in classification accuracy on unlabeled target data. We also study the efficacy of DA on ENNs with respect to the varying group orders of the dihedral group DN, and find that the model performance improves as the degree of equivariance increases. Finally, we find that SIDDA enhances model calibration on both source and target data--achieving over an order of magnitude improvement in the ECE and Brier score. SIDDA's versatility, combined with its automated approach to domain alignment, has the potential to advance multi-dataset studies by enabling the development of highly generalizable models.

Pandya, Sneh [Northeastern U.]↗
DOE OSTI2016

ON THE GRAVITATIONAL STABILITY OF GRAVITO-TURBULENT ACCRETION DISKS

Low mass, self-gravitating accretion disks admit quasi-steady, “gravito-turbulent” states in which cooling balances turbulent viscous heating. However, numerical simulations show that gravito-turbulence cannot be sustained beyond dynamical timescales when the cooling rate or corresponding turbulent viscosity is too large. The result is disk fragmentation. We motivate and quantify an interpretation of disk fragmentation as the inability to maintain gravito-turbulence due to formal secondary instabilities driven by: (1) cooling, which reduces pressure support; and/or (2) viscosity, which reduces rotational support. We analyze the axisymmetric gravitational stability of viscous, non-adiabatic accretion disks with internal heating, external irradiation, and cooling in the shearing box approximation. We consider parameterized cooling functions in 2D and 3D disks, as well as radiative diffusion in 3D. We show that generally there is no critical cooling rate/viscosity below which the disk is formally stable, although interesting limits appear for unstable modes with lengthscales on the order of the disk thickness. We apply this new linear theory to protoplanetary disks subject to gravito-turbulence modeled as an effective viscosity, and cooling regulated by dust opacity. We find that viscosity renders the disk beyond ∼60 au dynamically unstable on radial lengthscales a few times the local disk thickness. This is coincident with the empirical condition for disk fragmentation based on a maximum sustainable stress. We suggest turbulent stresses can play an active role in realistic disk fragmentation by removing rotational stabilization against self-gravity, and that the observed transition in behavior from gravito-turbulent to fragmenting may reflect instability of the gravito-turbulent state itself.

79 ASTRONOMY AND ASTROPHYSICS↗
NASA NTRS1982

Evaluation of an improved finite-element thermal stress calculation technique

A procedure for generating accurate thermal stresses with coarse finite element grids (Ojalvo's method) is described. The procedure is based on the observation that for linear thermoelastic problems, the thermal stresses may be envisioned as being composed of two contributions; the first due to the strains in the structure which depend on the integral of the temperature distribution over the finite element and the second due to the local variation of the temperature in the element. The first contribution can be accurately predicted with a coarse finite-element mesh. The resulting strain distribution can then be combined via the constitutive relations with detailed temperatures from a separate thermal analysis. The result is accurate thermal stresses from coarse finite element structural models even where the temperature distributions have sharp variations. The range of applicability of the method for various classes of thermostructural problems such as in-plane or bending type problems and the effect of the nature of the temperature distribution and edge constraints are addressed. Ojalvo's method is used in conjunction with the SPAR finite element program. Results are obtained for rods, membranes, a box beam and a stiffened panel.

Camarda, C. J.↗
NASA NTRS1994

Results From The First Interactive Scientific Expert System In Space

We describe recent work on automation and support of science experiments on the Space Shuttle. PI-in-a-Box, the first interactive expert system for scientific support, was flown onboard STS-58 in October 1993. It was designed to help astronauts perform better science in space by providing expert-level advice in real-time. The system provides help with 'technician' tasks such as data acquisition, data quality monitoring, and diagnostic, troubleshooting and repair. The system also performs 'expert' reasoning on the scientific model and experiment steps scheduling. It can make scheduling recommendations based on hardware status, time available, and agreement between predictions and flight data. The system was successfully deployed and used throughout the mission. Most of the 'technician' skills of the system were used with success. The scientific model study performed correctly, but we believe the results were not exploited by the astronauts because of Spacelab operational pressures. Also, portions of the system were designed around rigid schedule constraints that were essentially relaxed during the mission. This version was tailored to a specific vestibular experiment known as the 'rotating dome'. We are currently expanding our effort in various scientific (other life and microgravity sciences experiments) and technological directions (integrated telescience, astronaut science advisor, and autonomous control).

Groleau, Nicolas↗
NASA NTRS1994

Results from the First Interactive Scientific Expert System in Space

We describe recent work on automation and support of science experiments on the Space Shuttle. PI-in-a-Box, the first interactive expert system for scientific support, was flown onboard STS-58 in October 1993. It was designed to help astronauts perform better science in space by providing expert-level advice in real-time. The system provides help with "technician" tasks such as data acquisition, data quality monitoring, and diagnostic, troubleshooting and repair. The system also performs "expert" reasoning on the scientific model and experiment steps scheduling. It can make scheduling recommendations based on hardware status, time available, and agreement between predictions and flight data. The system was successfully deployed and used throughout the mission. Most of the "technician" skills of the system were used with success. The scientific model study performed correctly, but we believe the results were not exploited by the astronauts because of Spacelab operational pressures. Also, portions of the system were designed around rigid schedule constraints that were essentially relaxed during the mission. This version was tailored to a specific vestibular experiment known as the "rotating dome". We are currently expanding our effort in various scientific (other life and microgravity sciences experiments) and technological directions (integrated telescience, astronaut science advisor, and autonomous control).

Groleau, Nicolas↗
DOE OSTI2018

Optimization of Microwave-Assisted Preparation of TPA from Waste PET Using Response Surface Methodology

Terephthalic acid (TPA) was prepared from waste polyethylene terephthalate by microwave-assisted depolymerization with TOMAB as catalyst, the structure and properties of TPA were elucidated by using physico-chemical and spectroscopic methods. Single-factors experiments demonstrated that the TPA yield was affected significantly by the factors of catalyst and alkali amount, depolymerization temperature and time. The effects of variables, including catalyst and alkali amount, depolymerization temperature and time, on the TPA yield were evaluted by response surface methodology with a Box-Behnken design. The modified and verified experiments were completed after considering product performance and actual operation, the optimum parameters were determined to be TOMAB 2.7 g, 15% NaOH 260 mL, temperature 85 °C, degradation time 2.2 h. Under these conditions, the average yield of TPA in three replicated experiments is 97.53%, and this value is not significantly different from the value of 98.59% predicted by the model. These results demonstrate that this method is feasible.

36 MATERIALS SCIENCE↗
DOE OSTI2021

Evaluating Gaussian process metamodels and sequential designs for noisy level set estimation

Abstract We consider the problem of learning the level set for which a noisy black-box function exceeds a given threshold. To efficiently reconstruct the level set, we investigate Gaussian process (GP) metamodels. Our focus is on strongly stochastic simulators, in particular with heavy-tailed simulation noise and low signal-to-noise ratio. To guard against noise misspecification, we assess the performance of three variants: (i) GPs with Student- t observations; (ii) Student- t processes (TPs); and (iii) classification GPs modeling the sign of the response. In conjunction with these metamodels, we analyze several acquisition functions for guiding the sequential experimental designs, extending existing stepwise uncertainty reduction criteria to the stochastic contour-finding context. This also motivates our development of (approximate) updating formulas to efficiently compute such acquisition functions. Our schemes are benchmarked by using a variety of synthetic experiments in 1–6 dimensions. We also consider an application of level set estimation for determining the optimal exercise policy of Bermudan options in finance.

97 MATHEMATICS AND COMPUTING↗
DOE OSTI2015

Melting curves and structural properties of tantalum from the modified-Z method

The melting curves and structural properties of tantalum (Ta) are investigated by molecular dynamics simulations combining with potential model developed by Ravelo et al. [Phys. Rev. B 88, 134101 (2013)]. Before calculations, five potentials are systematically compared with their abilities of producing reasonable compressional and equilibrium mechanical properties of Ta. We have improved the modified-Z method introduced by Wang et al. [J. Appl. Phys. 114, 163514 (2013)] by increasing the sizes in L{sub x} and L{sub y} of the rectangular parallelepiped box (L{sub x} = L{sub y} ≪ L{sub z}). The influences of size and aspect ratio of the simulation box to melting curves are also fully tested. The structural differences between solid and liquid are detected by number density and local-order parameters Q{sub 6}. Moreover, the atoms' diffusion with simulation time, defects, and vacancies formations in the sample are all studied by comparing situations in solid, solid-liquid coexistence, and liquid state.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2017

A local framework for calculating coupled cluster singles and doubles excitation energies (LoFEx-CCSD)

Here, the recently developed Local Framework for calculating Excitation energies (LoFEx) is extended to the coupled cluster singles and doubles (CCSD) model. In the new scheme, a standard CCSD excitation energy calculation is carried out within a reduced excitation orbital space (XOS), which is composed of localised molecular orbitals and natural transition orbitals determined from time-dependent Hartree–Fock theory. The presented algorithm uses a series of reduced second-order approximate coupled cluster singles and doubles (CC2) calculations to optimise the XOS in a black-box manner. This ensures that the requested CCSD excitation energies have been determined to a predefined accuracy compared to a conventional CCSD calculation. We present numerical LoFEx-CCSD results for a set of medium-sized organic molecules, which illustrate the black-box nature of the approach and the computational savings obtained for transitions that are local compared to the size of the molecule. In fact, for such local transitions, the LoFEx-CCSD scheme can be applied to molecular systems where a conventional CCSD implementation is intractable.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
NASA NTRS1981

Diurnal changes in reflectance factor due to Sun-row direction interactions

Over a two year period, data were collected regarding the canopies of soybeans grown in rows in planter boxes placed on a turntable in an effort to investigate changes in the spectral reflectance factor related to row direction, Sun direction, soil background, and crop development stage. Results demonstrate that the direction of rows in a soybean canopy can affect the reflectance factor of the canopy by as much as 230%. The results for the red spectral region tend to support the validity of canopy reflectance models; results for the infrared region do not.

Bauer, M. E.↗
NASA NTRS2016

Microarray Data Analysis of Space Grown Arabidopsis Leaves for Genes Important in Vascular Patterning

Venation patterning in leaves is a major determinant of photosynthesis efficiency because of its dependency on vascular transport of photo-assimilates, water, and minerals. Arabidopsis thaliana grown in microgravity show delayed growth and leaf maturation. Gene expression data from the roots, hypocotyl, and leaves of A. thaliana grown during spaceflight vs. ground control analyzed by Affymetrix microarray are available through NASA's GeneLab (GLDS-7). We analyzed the data for differential expression of genes in leaves resulting from the effects of spaceflight on vascular patterning. Two genes were found by preliminary analysis to be up-regulated during spaceflight that may be related to vascular formation. The genes are responsible for coding an ARGOS (Auxin-Regulated Gene Involved in Organ Size)-like protein (potentially affecting cell elongation in the leaves), and an F-box/kelch-repeat protein (possibly contributing to protoxylem specification). Further analysis that will focus on raw data quality assessment and a moderated t-test may further confirm up-regulation of the two genes and/or identify other gene candidates. Plants defective in these genes will then be assessed for phenotype by the mapping and quantification of leaf vascular patterning by NASA's VESsel GENeration (VESGEN) software to model specific vascular differences of plants grown in spaceflight.

venation↗