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At least 1,693 records · Page 94
All sourcesNASA NTRSDOE OSTI
DOE OSTI2020

Characterizing Sub-Cohorts via Data Normalization and Representation Learning

The process of identifying a cohort of interest is a very challenging task. It requires manually inspecting many patient records of complex structure that might include medical coding errors and missing data. This paper presents a computational pipeline for refining the process of cohort selection based on medical concepts recorded in the electronic health records (EHRs). The pipeline extracts EHR data for a given cohort and normalizes this data using standard vocabularies. Then a stacked denoising autoencoder is used to embed the normalized patient vectors in a low dimensional space, where the patients are subsequently clustered into sub-cohorts. The goal is to represent the cohort in a standard format and abstract variants of sub-populations. As a use-case, we applied the pipeline to 1.8 million Veterans diagnosed with major depressive disorder (MDD), and identified four meaningful sub-cohorts using the features learned by the autoencoder. Then, each sub-cohort was explored using a set of keywords for interpretation.

Rush III, Everett↗
DOE OSTI2022

Developing nanometer scale, atomically precise metallo-catalysts with Molecular Lego

We propose to create atomically precise, highly robust, nanometer scale macromolecules that organize biomimetic metal binding groups in designed three-dimensional pockets to accelerate specific polymerization reactions. These atomically precise catalysts will create atomically precise polymers with improved mechanical and environmental properties from renewable building blocks. We seek to create and study nanometer scale catalysts that mimic metallo-enzymes in their activity and selectivity because these larger catalysts will be able to make more extensive non-covalent contacts with the transition state of the growing polymer. These catalysts will have extended lifetimes because they will better protect the metals and higher activity because additional reactive groups can be brought in close contact with the active site to enhance reactivity. They will be far more tolerant to extremes of temperature and will not denature in non-aqueous solvents because they are held together by multiple, strong, covalent bonds. Our approach to catalysts could be used to develop catalysts to replace noble metal-based catalysts when targeting other reactions, because the geometry of the active site enforced by the Molecular Lego scaffolding will access new reactivity, mimicking how nature uses earth abundant metals for much of its catalysis. We will initially target Lewis acid-based catalysts that assemble aliphatic polyesters with improved stereoselectivity, tacticity and complex alternation of monomers. Aliphatic polyesters have received growing attention as attractive, environmentally benign, and sustainable alternatives to polymers developed from petroleum feedstocks. Aliphatic polyesters are environmentally friendly because they undergo facile hydrolytic degradation to benign products, and they have excellent properties and high biocompatibility. We will assemble these catalysts using unique “Spiroligomers” (aka Molecular Lego) chemistry developed in the Schafmeister group combined with the organometallic chemistry expertise of the Dobereiner group. Polymers are an attractive synthetic target of nanoscale atomically precise catalysts because their resulting structure, stereochemistry and tacticity has profound impact on their properties (crystalline vs amorphous) and provides a readout of the catalytic mechanism. Polymer synthesis also serves as an example of “atomically precise manufacturing” where atomically precise nanoscale catalysts construct polymers with atomic precision at increasing length scales.

32 ENERGY CONSERVATION, CONSUMPTION, AND UTILIZATI↗
NASA NTRS1975

Particle flow within a transonic compressor rotor passage with application to laser-Doppler velocimetry

A theoretical analysis was conducted of the dynamic behavior of micron size particles moving in the three-dimensional flow field of a rotating transonic axial-flow air compressor rotor. The particle velocity lag and angular deviation relative to the gas were determined as functions of particle diameter, mass density and radial position. Particle size and density were varied over ranges selected to correspond to typical laser-Doppler velocimeter (LDV) flow field mapping applications. It was found that the particles move essentially on gas stream surfaces and that particle tracking is relatively insensitive to the rotor radial coordinate. Velocity lag and angular deviation increased whenever particle size or mass density increased, and particle tracking was more sensitive to a change in particle diameter than to a corresponding change in mass density. Results indicated that velocity and angular deviations generally less than 1 percent and 1 degree could be achieved with 1 gm/cc tracer particles with diameters of 1 micron or less.

Maxwell, B. R.↗
NASA NTRS1986

Low energy dislocation structures in epitaxy

The principle of minimum energy was applied to epitaxial interfaces to show the interrelationship beteen misfit, overgrowth thickness and misfit dislocation spacing. The low energy dislocation configurations were presented for selected interfacial geometries. A review of the interfacial energy calculations was made and a critical assessment of the agreement between theory and experiment was presented. Modes of misfit accommodation were presented with emphasis on the distinction between kinetic effects and equilibrium conditions. Two-dimensional and three-dimensional overgrowths were treated together with interdiffusion-modified interfaces, and several models of interfacial structure were treated including the classical and the current models. The paper is concluded by indicating areas of needed investigation into interfacial structure.

Van Der Merwe, Jan H.↗
NASA NTRS1991

Computation of viscous blast wave flowfields

A method to determine unsteady solutions of the Navier-Stokes equations was developed and applied. The structural finite-volume, approximately factored implicit scheme uses Newton subiterations to obtain the spatially and temporally second-order accurate time history of the interaction of blast-waves with stationary targets. The inviscid flux is evaluated using MacCormack's modified Steger-Warming flux or Roe flux difference splittings with total variation diminishing limiters, while the viscous flux is computed using central differences. The use of implicit boundary conditions in conjunction with a telescoping in time and space method permitted solutions to this strongly unsteady class of problems. Comparisons of numerical, analytical, and experimental results were made in two and three dimensions. These comparisons revealed accurate wave speed resolution with nonoscillatory discontinuity capturing. The purpose of this effort was to address the three-dimensional, viscous blast-wave problem. Test cases were undertaken to reveal these methods' weaknesses in three regimes: (1) viscous-dominated flow; (2) complex unsteady flow; and (3) three-dimensional flow. Comparisons of these computations to analytic and experimental results provided initial validation of the resultant code. Addition details on the numerical method and on the validation can be found in the appendix. Presently, the code is capable of single zone computations with selection of any permutation of solid wall or flow-through boundaries.

Atwood, Christopher A.↗
NASA NTRS1997

Laser-Induced Incandescence in Microgravity

Knowledge of soot concentration is important due to its presence and impact upon a wide range of combustion processes ranging from diffusion to premixed flames, laminar to turbulent processes and homogeneous to heterogeneous combustion. Measurement of soot volume fraction (f(sub v)) is essential to discerning its formation and growth. The presence of soot also affects other physical and chemical properties of combustion thereby affecting studies not directly concerned with either its formation or growth, such as radiative heat transfer, CO oxidation and fuel vaporization or pyrolysis rates. Microgravity offers unique opportunities for studying both soot growth and the effect of soot radiation upon flame structure and spread. Spatial scales and residence time scales are greatly extended in 0-g facilitating soot growth studies. With the varied geometries, short duration microgravity test times and time-varying processes there is a demand for measurement of f(sub v) with high spatial and temporal resolution. Laser-induced incandescence (LII) has advanced f(sub v) measurements in many 1-g combustion processes. To create laser-induced incandescence, a pulsed high intensity laser heats soot to incandescence temperatures. Using appropriate spectral and temporal detection conditions, the resulting incandescence can be selectively detected apart from the non-laser-heated soot and flame gases. Theoretical modelling and experiments have shown that the resulting incandescence is representative of f(sub v). Using an intensified array camera and a laser sheet for excitation, one- and two-dimensionally resolved LII images of f(sub v) have been obtained in 1-g. LII has been characterized and developed at NASA-Lewis for soot volume fraction determination in a wide range of 1-g combustion applications. Broadly grouped, the characterization work has included studies of excitation intensity, excitation wavelength and the optimum temporal and spectral detection conditions to enable an accurate representation of soot volume fraction by LII. Tests for special requirements imposed by different combustion processes have been performed in laminar and turbulent diffusion flames, rich sooting premixed flames, single droplet combustion, and other heterogeneous combustion. These studies demonstrated LII's high sensitivity, temporal and spatial capabilities and its geometric versatility. In contrast to the advantages offered to combustion studies by a microgravity environment, advanced diagnostics, specifically those requiring pulsed laser diagnostics have been limited due to the size, weight and power limitations in a low-gravity environment. Reported here are the first demonstrations of LII performed in a microgravity environment. Examples are shown for laminar and turbulent gas-jet diffusion flames in 0-g.

VanderWal, Randy L.↗
NASA NTRS2004

Cryogenic Characterization and Testing of Magnetically-Actuated Microshutter Arrays for the James Webb Space Telescope

Two-dimensional MEMS microshutter arrays (MSA) have been fabricated at the NASA Goddard Space Flight Center (GSFC) for the James Webb Space Telescope (JWST) to enable cryogenic (approximately 35 K) spectrographic astronomy measurements in the near-infrared region. Functioning as a focal plane object selection device, the MSA is a 2-D programmable aperture mask with fine resolution, high efficiency and high contrast. The MSA are close- packed silicon nitride shutters (cell size of 100 x 200 microns) patterned with a torsion flexure to allow opening to 90 degrees. A layer of magnetic material is deposited onto each shutter to permit magnetic actuation. Two electrodes are deposited, one onto each shutter and another onto the support structure side-wall, permitting electrostatic latching and 2-D addressing. New techniques were developed to test MSA under mission-similar conditions (8 K less than or equal to T less than 300K). The magnetic rotisserie has proven to be an excellent tool for rapid characterization of MSA. Tests conducted with the magnetic rotisserie method include accelerated cryogenic lifetesting of unpackaged 128 x 64 MSA and parallel measurement of the magneto-mechanical stiffness of shutters in pathfinder test samples containing multiple MSA designs. Lifetest results indicate a logarithmic failure rate out to approximately 10(exp 6) shutter actuations. These results have increased our understanding of failure mechanisms and provide a means to predict the overall reliability of MSA devices.

King, T. T.↗
NASA NTRS1995

Potential ligand-binding residues in rat olfactory receptors identified by correlated mutation analysis

A family of G-protein-coupled receptors is believed to mediate the recognition of odor molecules. In order to identify potential ligand-binding residues, we have applied correlated mutation analysis to receptor sequences from the rat. This method identifies pairs of sequence positions where residues remain conserved or mutate in tandem, thereby suggesting structural or functional importance. The analysis supported molecular modeling studies in suggesting several residues in positions that were consistent with ligand-binding function. Two of these positions, dominated by histidine residues, may play important roles in ligand binding and could confer broad specificity to mammalian odor receptors. The presence of positive (overdominant) selection at some of the identified positions provides additional evidence for roles in ligand binding. Higher-order groups of correlated residues were also observed. Each group may interact with an individual ligand determinant, and combinations of these groups may provide a multi-dimensional mechanism for receptor diversity.

NASA Discipline Neuroscience↗
NASA NTRS2011

Enhanced Spectral Anisotropies Near the Proton-Cyclotron Scale: Possible Two-Component Structure in Hall-FLR MHD Turbulence Simulations

Recent analysis of the magnetic correlation function of solar wind fluctuations at 1 AU suggests the existence of two-component structure near the proton-cyclotron scale. Here we use two-and-one-half dimensional and three-dimensional compressible MHD models to look for two-component structure adjacent the proton-cyclotron scale. Our MHD system incorporates both Hall and Finite Larmor Radius (FLR) terms. We find that strong spectral anisotropies appear adjacent the proton-cyclotron scales depending on selections of initial condition and plasma beta. These anisotropies are enhancements on top of related anisotropies that appear in standard MHD turbulence in the presence of a mean magnetic field and are suggestive of one turbulence component along the inertial scales and another component adjacent the dissipative scales. We compute the relative strengths of linear and nonlinear accelerations on the velocity and magnetic fields to gauge the relative influence of terms that drive the system with wave-like (linear) versus turbulent (nonlinear) dynamics.

Ghosh, Sanjoy↗
NASA NTRS1976

A two-dimensional finite difference solution for the transient thermal behavior of tubular solar collector

A numerical procedure was established using the finite-difference technique in the determination of the time-varying temperature distribution of a tubular solar collector under changing solar radiancy and ambient temperature. Three types of spatial discretization processes were considered and compared for their accuracy of computations and for selection of the shortest computer time and cost. The stability criteria of this technique was analyzed in detail to give the critical time increment to ensure stable computations. The results of the numerical analysis were in good agreement with the analytical solution previously reported. The numerical method proved to be a powerful tool in the investigation of the collector sensitivity to two different flow patterns and several flow control mechanisms.

Lansing, F. L.↗
NASA NTRS1990

Effect of artificial viscosity on three-dimensional flow solutions

Artificial viscosity is added either implicitly or explicitly in practically every numerical scheme for suppressing spurious oscillations in the solution of fluid dynamics equations. In the present central-difference scheme, artificial viscosity is added explicitly for suppressing high frequency oscillations and achieving good convergence properties. The amount of artificial viscosity added is controlled through the use of pre-selected coefficients. In the standard scheme, scalar coefficients based on the spectral radii of the Jacobian of convective fluxes are used. However, this can add too much viscosity to the slower waves. Hence, use the matrix-valued coefficients, which give appropriate viscosity for each wave component is suggested. With the matrix-valued coefficients, the central-difference scheme produces more accurate solutions on a given grid, particularly in the vicinity of shocks, while still maintaining good convergence properties.

Turkel, Eli↗
NASA NTRS1993

Bgridi - Interactive three-dimensional turbomachinery grid generation system with applications

An interactive, graphics-based grid generation system for 3D turbomachinery geometries has been developed. The system consists of separate modules for geometry modeling and grid generation. The grid generation method generates a series of 2D grids in the blade-to-blade passage to build up the 3D grid. A Poisson equation with forcing functions selected to control orthogonality and spacing on all boundaries is solved to generate the grid. Interactive definition of Bezier curves and surfaces as internal boundaries is used to improve control of grid quality. A multi-block data structure simpifies the creation of structured H-grids about complex turbomachinery geometries. The multi-block strategy facilitates the creation of a grid in the tip flow region, which is an important contributor to losses within the passage. The grid generation system is applied to several complex geometries including a simple radial impeller, a conventional turbine rotor, the SSME LOX turbine rotor with and without a tip flow grid, a multi-passage inducer-impeller, and a tip-flow cascade. In addition, a calculation of the tip-flow cascade flow field is shown.

Shoemaker, J. M.↗
DOE OSTI2015

Ab initio atomistic thermodynamics study on the oxidation mechanism of binary and ternary alloy surfaces

Utilizing a combination of ab initio density-functional theory and thermodynamics formalism, we have established the microscopic mechanisms for oxidation of the binary and ternary alloy surfaces and provided a clear explanation for the experimental results of the oxidation. We construct three-dimensional surface phase diagrams (SPDs) for oxygen adsorption on three different Nb-X(110) (X = Ti, Al or Si) binary alloy surfaces. On the basis of the obtained SPDs, we conclude a general microscopic mechanism for the thermodynamic oxidation, that is, under O-rich conditions, a uniform single-phase SPD (type I) and a nonuniform double-phase SPD (type II) correspond to the sustained complete selective oxidation and the non-sustained partial selective oxidation by adding the X element, respectively. Furthermore, by revealing the framework of thermodynamics for the oxidation mechanism of ternary alloys through the comparison of the surface energies of two separated binary alloys, we provide an understanding for the selective oxidation behavior of the Nb ternary alloy surfaces. Using these general microscopic mechanisms, one could predict the oxidation behavior of any binary and multi-component alloy surfaces based on thermodynamics considerations.

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

Experimental investigation of sound generation by a protuberance in a laminar boundary layer

Sound radiation from a two-dimensional protuberance glued on the wall in a laminar boundary layer was investigated experimentally at low Mach numbers. When the protuberance was as high as the boundary-layer thickness, a feedback-loop mechanism set in between protuberance-generated sound and Tollmien-Schlichting (T-S) waves generated by the leading-edge receptivity to the upstream-propagating sound. Although occurrence of a separation bubble immediately upstream of the protuberance played important roles in the evolution of instability waves into vortices interacting with the protuberance, the frequency of tonal vortex sound was determined by the selective amplification of T-S waves in the linear instability stage upstream of the separation bubble and was not affected by the instability of the separation bubble.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2017

Excitons in atomically thin 2D semiconductors and their applications

The research on emerging layered two-dimensional (2D) semiconductors, such as molybdenum disulfide (MoS 2 ), reveals unique optical properties generating significant interest. Experimentally, these materials were observed to host extremely strong light-matter interactions as a result of the enhanced excitonic effect in two dimensions. Thus, understanding and manipulating the excitons are crucial to unlocking the potential of 2D materials for future photonic and optoelectronic devices. Here in this review, we unravel the physical origin of the strong excitonic effect and unique optical selection rules in 2D semiconductors. In addition, control of these excitons by optical, electrical, as well as mechanical means is examined. Finally, the resultant devices such as excitonic light emitting diodes, lasers, optical modulators, and coupling in an optical cavity are overviewed, demonstrating how excitons can shape future 2D optoelectronics.

36 MATERIALS SCIENCE↗
DOE OSTI2014

Size selected clusters and particles: from physical chemistry and chemical physics to catalysis

When changing the size of metals from single atoms to monodispersed subnanometer clusters to well defined nanoparticles, their properties may change dramatically, as the type and fraction of their atoms gradually shifts from being dominantly under-coordinated to those organized in crystalline facets. Taking into account the one- to three-dimensional particle shapes, structural fluxionality and attachment of particles to a support where interfaces form and changes in electronic properties of the particles may take place, there is a further modification to the intrinsic size- and composition dependent properties in supported particles which add to the complexity of the system.

van Bokhoven, Jeroen A.↗
NASA NTRS1988

Evaluation of a three-dimensional empirically derived wing at supersonic speeds

A novel wing design concept is introduced which takes advantage of the existence of conical flow at supersonic speeds. The present wing design concept is to create a near conical wing geometry by redistributing airfoils in a spanwise direction. In addition, a set of graphs which review the supersonic aerodynamics of delta wings have been employed to select a design wing sweep and Mach number. An iteration through the wing design logic resulted in the selection of a 65 deg swept delta wing and a design Mach number of 1.62. Theoretical analysis was performed with a nonlinear full-potential analysis method to assess the merits of the wing design approach. The analysis showed large reductions in drag due to lift compared to delta wings configured with traditional thickness and airfoil distributions.

Wood, Richard M.↗
NASA NTRS2012

Astrophysical Model Selection in Gravitational Wave Astronomy

Theoretical studies in gravitational wave astronomy have mostly focused on the information that can be extracted from individual detections, such as the mass of a binary system and its location in space. Here we consider how the information from multiple detections can be used to constrain astrophysical population models. This seemingly simple problem is made challenging by the high dimensionality and high degree of correlation in the parameter spaces that describe the signals, and by the complexity of the astrophysical models, which can also depend on a large number of parameters, some of which might not be directly constrained by the observations. We present a method for constraining population models using a hierarchical Bayesian modeling approach which simultaneously infers the source parameters and population model and provides the joint probability distributions for both. We illustrate this approach by considering the constraints that can be placed on population models for galactic white dwarf binaries using a future space-based gravitational wave detector. We find that a mission that is able to resolve approximately 5000 of the shortest period binaries will be able to constrain the population model parameters, including the chirp mass distribution and a characteristic galaxy disk radius to within a few percent. This compares favorably to existing bounds, where electromagnetic observations of stars in the galaxy constrain disk radii to within 20%.

hierarchical↗