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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 OSTI2016

PNA-COMBO-FISH: From combinatorial probe design in silico to vitality compatible, specific labelling of gene targets in cell nuclei

Recently, advantages concerning targeting specificity of PCR constructed oligonucleotide FISH probes in contrast to established FISH probes, e.g. BAC clones, have been demonstrated. These techniques, however, are still using labelling protocols with DNA denaturing steps applying harsh heat treatment with or without further denaturing chemical agents. COMBO-FISH (COMBinatorial Oligonucleotide FISH) allows the design of specific oligonucleotide probe combinations in silico. Thus, being independent from primer libraries or PCR laboratory conditions, the probe sequences extracted by computer sequence data base search can also be synthesized as single stranded PNA-probes (Peptide Nucleic Acid probes). Gene targets can be specifically labelled with at least about 20 PNA-probes obtaining visibly background free specimens. By using appropriately designed triplex forming oligonucleotides, the denaturing procedures can completely be omitted. These results reveal a significant step towards oligonucleotide-FISH maintaining the 3D-nanostructure and even the viability of the cell target. The method is demonstrated with the detection of Her2/neu and GRB7 genes, which are indicators in breast cancer diagnosis and therapy. - Highlights: • Denaturation free protocols preserve 3D architecture of chromosomes and nuclei. • Labelling sets are determined in silico for duplex and triplex binding. • Probes are produced chemically with freely chosen backbones and base variants. • Peptide nucleic acid backbones reduce hindering charge interactions. • Intercalating side chains stabilize binding of short oligonucleotides.

60 APPLIED LIFE SCIENCES↗
DOE OSTI2013

Assessment of health-care waste disposal methods using a VIKOR-based fuzzy multi-criteria decision making method

Highlights: • Propose a VIKOR-based fuzzy MCDM technique for evaluating HCW disposal methods. • Linguistic variables are used to assess the ratings and weights for the criteria. • The OWA operator is utilized to aggregate individual opinions of decision makers. • A case study is given to illustrate the procedure of the proposed framework. - Abstract: Nowadays selection of the appropriate treatment method in health-care waste (HCW) management has become a challenge task for the municipal authorities especially in developing countries. Assessment of HCW disposal alternatives can be regarded as a complicated multi-criteria decision making (MCDM) problem which requires consideration of multiple alternative solutions and conflicting tangible and intangible criteria. The objective of this paper is to present a new MCDM technique based on fuzzy set theory and VIKOR method for evaluating HCW disposal methods. Linguistic variables are used by decision makers to assess the ratings and weights for the established criteria. The ordered weighted averaging (OWA) operator is utilized to aggregate individual opinions of decision makers into a group assessment. The computational procedure of the proposed framework is illustrated through a case study in Shanghai, one of the largest cities of China. The HCW treatment alternatives considered in this study include “incineration”, “steam sterilization”, “microwave” and “landfill”. The results obtained using the proposed approach are analyzed in a comparative way.

12 MANAGEMENT OF RADIOACTIVE AND NON-RADIOACTIVE W↗
DOE OSTI2017

Performance of extended Lagrangian schemes for molecular dynamics simulations with classical polarizable force fields and density functional theory

Iterative energy minimization with the aim of achieving self-consistency is a common feature of Born-Oppenheimer molecular dynamics (BOMD) and classical molecular dynamics with polarizable force fields. In the former, the electronic degrees of freedom are optimized, while the latter often involves an iterative determination of induced point dipoles. The computational effort of the self-consistency procedure can be reduced by re-using converged solutions from previous time steps. However, this must be done carefully, as not to break time-reversal symmetry, which negatively impacts energy conservation. Self-consistent schemes based on the extended Lagrangian formalism, where the initial guesses for the optimized quantities are treated as auxiliary degrees of freedom, constitute one elegant solution. We report on the performance of two integration schemes with the same underlying extended Lagrangian structure, which we both employ in two radically distinct regimes—in classical molecular dynamics simulations with the AMOEBA polarizable force field and in BOMD simulations with the Onetep linear-scaling density functional theory (LS-DFT) approach. Furthermore, both integration schemes are found to offer significant improvements over the standard (unpropagated) molecular dynamics formulation in both the classical and LS-DFT regimes.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2021

Autonomous nondestructive evaluation of resistance spot welded joints

The application of non-destructive evaluation approaches has attracted strong interests in modern automotive industries. Here, we present an autonomous deep-computing framework to analyze raw videos from infrared systems and to predict weld nugget shape and size with unprecedented accuracy and speed. In a comprehensive training and testing experiment with 90 videos (seven sets of welding material stack-ups), a new method was developed to assemble sufficient datasets for neural network training. Our framework successfully predicts all the nugget shapes with F1 scores that range from 0.84 to 0.92. The total training time on Nvidia DGX station takes less than 10 min for each set of welding material stack-up. The real inference time of an individual dataset (with 30 video frames) takes about 0.005 s. The procedure and methods developed in the study can be applied to other image-based weld property prediction, as well as other manufacturing processes. Furthermore, our well-trained neural networks take limited memory resources (2.3 MB) and are suitable for embedded microprocessors for in-situ welding quality control as edge computing within an intelligent welding framework.

42 ENGINEERING↗
DOE OSTI2021

The Low-Lying Electronic States of NO 2 : Potential Energy and Dipole Surfaces, Bound States, and Electronic Absorption Spectrum

Nitrogen dioxide, NO 2 , is a free radical composed of the two most abundant elements in Earth’s atmosphere, nitrogen and oxygen, and is relevant to atmospheric and combustion chemistry. The electronic structure of even its lowest-lying states is remarkably complex, with various conical intersections and Renner–Teller pairings, giving rise to complex and perturbed vibronic states. Here we report some analysis of the 18 molecular states of doublet spin-multiplicity formed by combining ground-state N( 4 S u ) and O( 3 P g ) atoms. In this work, three-dimensional potential energy surfaces were fit at the MRCI(Q)-F12/VTZ-F12 level, describing the lowest four ($\tilde X$, $\tilde A$, $\tilde B$, and $\tilde C$) electronic states. A properties-based diabatization procedure was applied to accommodate the intersections, producing energies in a quasidiabatic representation and yielding couplings that were also fit into surfaces. The low-lying vibrational levels on the ground $\tilde X$ state were computed and compared with experimental measurements. Compared to experiment, the lowest 125 calculated vibrational levels (up to 8500 cm –1 above the zero-point energy) have a root-mean-squared error of 16.5 cm –1 . In addition, dipole moments for each of the lowest four electronic states—and the transition dipoles between them—were also computed and fit. With the coupled energy and dipole surfaces, the electronic spectrum was calculated in absolute intensity and compared with experimental measurements. Detailed structure in the experimental spectrum was successfully reproduced, and the total integrated intensity matches experiment to an accuracy of ~1.5% with no empirical adjustments.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2014

Adaptive sparse grid expansions of the vibrational Hamiltonian

The vibrational Hamiltonian involves two high dimensional operators, the kinetic energy operator (KEO), and the potential energy surface (PES). Both must be approximated for systems involving more than a few atoms. Adaptive approximation schemes are not only superior to truncated Taylor or many-body expansions (MBE), they also allow for error estimates, and thus operators of predefined precision. To this end, modified sparse grids (SG) are developed that can be combined with adaptive MBEs. This MBE/SG hybrid approach yields a unified, fully adaptive representation of the KEO and the PES. Refinement criteria, based on the vibrational self-consistent field (VSCF) and vibrational configuration interaction (VCI) methods, are presented. The combination of the adaptive MBE/SG approach and the VSCF plus VCI methods yields a black box like procedure to compute accurate vibrational spectra. This is demonstrated on a test set of molecules, comprising water, formaldehyde, methanimine, and ethylene. The test set is first employed to prove convergence for semi-empirical PM3-PESs and subsequently to compute accurate vibrational spectra from CCSD(T)-PESs that agree well with experimental values.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2015

A method for the estimation of p-mode parameters from averaged solar oscillation power spectra

A new fitting methodology is presented that is equally well suited for the estimation of low-, medium-, and high-degree mode parameters from m-averaged solar oscillation power spectra of widely differing spectral resolution. This method, which we call the “Windowed, MuLTiple-Peak, averaged-spectrum” or WMLTP Method, constructs a theoretical profile by convolving the weighted sum of the profiles of the modes appearing in the fitting box with the power spectrum of the window function of the observing run, using weights from a leakage matrix that takes into account observational and physical effects, such as the distortion of modes by solar latitudinal differential rotation. We demonstrate that the WMLTP Method makes substantial improvements in the inferences of the properties of the solar oscillations in comparison with a previous method, which employed a single profile to represent each spectral peak. We also present an inversion for the internal solar structure, which is based upon 6366 modes that we computed using the WMLTP method on the 66 day 2010 Solar and Heliospheric Observatory/MDI Dynamics Run. To improve both the numerical stability and reliability of the inversion, we developed a new procedure for the identification and correction of outliers in a frequency dataset. We present evidence for a pronounced departure of the sound speed in the outer half of the solar convection zone and in the subsurface shear layer from the radial sound speed profile contained in Model S of Christensen-Dalsgaard and his collaborators that existed in the rising phase of Solar Cycle 24 during mid-2010.

79 ASTRONOMY AND ASTROPHYSICS↗
DOE OSTI2015

Characterization of the nanoDot OSLD dosimeter in CT

Purpose: The extensive use of computed tomography (CT) in diagnostic procedures is accompanied by a growing need for more accurate and patient-specific dosimetry techniques. Optically stimulated luminescent dosimeters (OSLDs) offer a potential solution for patient-specific CT point-based surface dosimetry by measuring air kerma. The purpose of this work was to characterize the OSLD nanoDot for CT dosimetry, quantifying necessary correction factors, and evaluating the uncertainty of these factors. Methods: A characterization of the Landauer OSL nanoDot (Landauer, Inc., Greenwood, IL) was conducted using both measurements and theoretical approaches in a CT environment. The effects of signal depletion, signal fading, dose linearity, and angular dependence were characterized through direct measurement for CT energies (80–140 kV) and delivered doses ranging from ∼5 to >1000 mGy. Energy dependence as a function of scan parameters was evaluated using two independent approaches: direct measurement and a theoretical approach based on Burlin cavity theory and Monte Carlo simulated spectra. This beam-quality dependence was evaluated for a range of CT scanning parameters. Results: Correction factors for the dosimeter response in terms of signal fading, dose linearity, and angular dependence were found to be small for most measurement conditions (<3%). The relative uncertainty was determined for each factor and reported at the two-sigma level. Differences in irradiation geometry (rotational versus static) resulted in a difference in dosimeter signal of 3% on average. Beam quality varied with scan parameters and necessitated the largest correction factor, ranging from 0.80 to 1.15 relative to a calibration performed in air using a 120 kV beam. Good agreement was found between the theoretical and measurement approaches. Conclusions: Correction factors for the measurement of air kerma were generally small for CT dosimetry, although angular effects, and particularly effects due to changes in beam quality, could be more substantial. In particular, it would likely be necessary to account for variations in CT scan parameters and measurement location when performing CT dosimetry using OSLD.

60 APPLIED LIFE SCIENCES↗
DOE OSTI2014

A feasibility study on porting the community land model onto accelerators using OpenACC

As environmental models (such as Accelerated Climate Model for Energy (ACME), Parallel Reactive Flow and Transport Model (PFLOTRAN), Arctic Terrestrial Simulator (ATS), etc.) became more and more complicated, we are facing enormous challenges regarding to porting those applications onto hybrid computing architecture. OpenACC appears as a very promising technology, therefore, we have conducted a feasibility analysis on porting the Community Land Model (CLM), a terrestrial ecosystem model within the Community Earth System Models (CESM)). Specifically, we used automatic function testing platform to extract a small computing kernel out of CLM, then we apply this kernel into the actually CLM dataflow procedure, and investigate the strategy of data parallelization and the benefit of data movement provided by current implementation of OpenACC. Even it is a non-intensive kernel, on a single 16-core computing node, the performance (based on the actual computation time using one GPU) of OpenACC implementation is 2.3 time faster than that of OpenMP implementation using single OpenMP thread, but it is 2.8 times slower than the performance of OpenMP implementation using 16 threads. On multiple nodes, MPI_OpenACC implementation demonstrated very good scalability on up to 128 GPUs on 128 computing nodes. This study also provides useful information for us to look into the potential benefits of “deep copy” capability and “routine” feature of OpenACC standards. In conclusion, we believe that our experience on the environmental model, CLM, can be beneficial to many other scientific research programs who are interested to porting their large scale scientific code using OpenACC onto high-end computers, empowered by hybrid computing architecture.

54 ENVIRONMENTAL SCIENCES↗
NASA NTRS1977

Analytic studies of local-severe-storm observables by satellites

Attention is concentrated on the exceptionally violet whirlwind, often characterized by a fairly vertical axis of rotation. For a cylindrical polar coordinate system with axis coincident with the axis of rotation, the secondary flow involves the radial and axial velocity components. The thesis advanced is, first, that a violent whirlwind is characterized by swirl speeds relative to the axis of rotation on the order of 90 m/s, with 100 m/s being close to an upper bound. This estimate is based on interpretation of funnel-cloud shape (which also suggests properties of the radial profile of swirl, as well as the maximum magnitude); an error assessment of the funnel-cloud interpretation procedure is developed. Second, computation of ground-level pressure deficits achievable from typical tornado-spawning ambients by idealized thermohydrostatic processes suggests that a two-cell structure is required to sustain such large speeds.

Dergarabedian, P.↗
NASA NTRS1977

A procedure for merging land cover/use data from Landsat, aerial photography, and map sources - Compatibility, accuracy and cost

A method is developed to merge land cover/use data from Landsat, aerial photography and map sources into a grid-based geographic information system. The method basically involves computer-assisted categorization of Landsat data to provide certain user-specified land cover categories; manual interpretation of aerial photography to identify other selected land cover/use categories that cannot be obtained from Landsat data; identification of special features from aerial photography or map sources; merging of the interpreted data from all the sources into a computer compatible file under a standardized coding structure; and the production of land cover/use maps, thematic maps, and tabular data. The specific tasks accomplished in producing the merged land cover/use data file and subsequent output products are identified and discussed. It is shown that effective implementation of the merging method is critically dependent on selecting the 'best' data source for each user-specified category in terms of accuracy and time/cost tradeoffs.

Enslin, W. R.↗
NASA NTRS1983

Validation methods for flight crucial systems

Research to develop techniques that can aid in determining the reliability and performance of digital electronic fault-tolerant systems, that have probability of catastrophic system failure on the order of 10 to the -9th at 10 hours, is reviewed. The computer-aided reliability estimation program (CARE III) provides general-purpose reliability analysis and a design tool for fault-tolerant systems; large reduction of state size; and a fault-handling model based on probabilistic description of detection, isolation, and recovery mechanisms. The application of design proof techniques as part of the design and development of the software implemented fault-tolerance computer is mentioned. Emulation techniques and experimental procedures are verified using specimens of fault-tolerant computers and the capabilities of the validation research laboratory, AIRLAB.

Holt, H. M.↗
NASA NTRS1986

Development experience with a simple expert system demonstrator for pilot emergency procedures

Expert system techniques, a major application area of artificial intelligence (AI), are examined in the development of pilot associate to handle aircraft emergency procedures. The term pilot associate is used to describe research involving expert systems that can assist the pilot in the cockpit. The development of expert systems for the electrical system and flight control system emergency procedures are discussed. A simple, high-level expert system provides the means to choose which knowledge domain is needed. The expert systems were developed on a low-cost, FORTH-based package, using a personal computer.

Vannorman, M.↗
NASA NTRS1987

The load shedding advisor: An example of a crisis-response expert system

A Prolog-based prototype expert system is described that was implemented by the Network Operations Branch of the NASA Goddard Space Flight Center. The purpose of the prototype was to test whether a small, inexpensive computer system could be used to host a load shedding advisor, a system which would monitor major physical environment parameters in a computer facility, then recommend appropriate operator reponses whenever a serious condition was detected. The resulting prototype performed significantly to efficiency gains achieved by replacing a purely rule-based design methodology with a hybrid approach that combined procedural, entity-relationship, and rule-based methods.

Bollinger, Terry B.↗
NASA NTRS1992

Improved accuracy in ground-based facilities - Development of an automated film-reading system for ballistic ranges

Software for an automated film-reading system that uses personal computers and digitized shadowgraphs is described. The software identifies pixels associated with fiducial-line and model images, and least-squares procedures are used to calculate the positions and orientations of the images. Automated position and orientation readings for sphere and cone models are compared to those obtained using a manual film reader. When facility calibration errors are removed from these readings, the accuracy of the automated readings is better than the pixel resolution, and it is equal to, or better than, the manual readings. The effects of film-reading and facility-calibration errors on calculated aerodynamic coefficients is discussed.

Yates, Leslie A.↗
NASA NTRS1993

Multigrid solution of the Navier-Stokes equations on highly stretched grids with defect correction

Relaxation-based multigrid solvers for the steady incompressible Navier-Stokes equations are examined to determine their computational speed and robustness. Four relaxation methods with a common discretization have been used as smoothers in a single tailored multigrid procedure. The equations are discretized on a staggered grid with first order upwind used for convection in the relaxation process on all grids and defect correction to second order central on the fine grid introduced once per multigrid cycle. A fixed W(1,1) cycle with full weighting of residuals is used in the FAS multigrid process. The resulting solvers have been applied to three 2D flow problems, over a range of Reynolds numbers, on both uniform and highly stretched grids. In all cases the L(sub 2) norm of the velocity changes is reduced to 10(exp -6) in a few 10's of fine grid sweeps. The results from this study are used to draw conclusions on the strengths and weaknesses of the individual relaxation schemes as well as those of the overall multigrid procedure when used as a solver on highly stretched grids.

Sockol, Peter M.↗
NASA NTRS1995

SeaWiFS technical report series. Volume 31: Stray light in the SeaWiFS radiometer

Some of the measurements from the Sea-viewing Wide Field-of-view Sensor (SeaWiFS) will not be useful as ocean measurements. For the ocean data set, there are procedures in place to mask the SeaWiFS measurements of clouds and ice. Land measurements will also be masked using a geographic technique based on each measurment's latitude and longitude. Each of these masks involves a source of light much brighter than the ocean. Because of stray light in the SeaWiFS radiometer, light from these bright sources can contaminate ocean measurements located a variable number of pixels away from a bright source. In this document, the sources of stray light in the sensor are examined, and a method is developed for masking measurements near bright targets for stray light effects. In addition, a procedure is proposed for reducing the effects of stray light in the flight data from SeaWiFS. This correction can also reduce the number of pixels masked for stray light. Without these corrections, local area scenes must be masked 10 pixels before and after bright targets in the along-scan direction. The addition of these corrections reduces the along-scan masks to four pixels before and after bright sources. In the along-track direction, the flight data are not corrected, and are masked two pixels before and after. Laboratory measurements have shown that stray light within the instrument changes in a direct ratio to the intensity of the bright source. The measurements have also shown that none of the bands show peculiarities in their stray light response. In other words, the instrument's response is uniform from band to band. The along-scan correction is based on each band's response to a 1 pixel wide bright sources. Since these results are based solely on preflight laboratory measurements, their successful implementation requires compliance with two additional criteria. First, since SeaWiFS has a large data volume, the correction and masking procedures must be such that they can be converted into computationally fast algorithms. Second, they must be shown to operate properly on flight data. The laboratory results, and the corrections and masking procedures that derive from them, should be considered as zeroeth order estimates of the effects that will be found on orbit.

Hooker, Stanford B.↗
NASA NTRS2015

Modeling the Swift BAT Trigger Algorithm with Machine Learning

To draw inferences about gamma-ray burst (GRB) source populations based on Swift observations, it is essential to understand the detection efficiency of the Swift burst alert telescope (BAT). This study considers the problem of modeling the Swift BAT triggering algorithm for long GRBs, a computationally expensive procedure, and models it using machine learning algorithms. A large sample of simulated GRBs from Lien et al. (2014) is used to train various models: random forests, boosted decision trees (with AdaBoost), support vector machines, and artificial neural networks. The best models have accuracies of approximately greater than 97% (approximately less than 3% error), which is a significant improvement on a cut in GRB flux which has an accuracy of 89:6% (10:4% error). These models are then used to measure the detection efficiency of Swift as a function of redshift z, which is used to perform Bayesian parameter estimation on the GRB rate distribution. We find a local GRB rate density of eta(sub 0) approximately 0.48(+0.41/-0.23) Gpc(exp -3) yr(exp -1) with power-law indices of eta(sub 1) approximately 1.7(+0.6/-0.5) and eta(sub 2) approximately -5.9(+5.7/-0.1) for GRBs above and below a break point of z(sub 1) approximately 6.8(+2.8/-3.2). This methodology is able to improve upon earlier studies by more accurately modeling Swift detection and using this for fully Bayesian model fitting. The code used in this is analysis is publicly available online.

gamma rays: general↗