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At least 307 records · Page 17

Computational Role of Tunneling in a Programmable Quantum Annealer

Quantum tunneling is a phenomenon in which a quantum state tunnels through energy barriers above the energy of the state itself. Tunneling has been hypothesized as an advantageous physical resource for optimization. Here we present the first experimental evidence of a computational role of multiqubit quantum tunneling in the evolution of a programmable quantum annealer. We developed a theoretical model based on a NIBA Quantum Master Equation to describe the multi-qubit dissipative cotunneling effects under the complex noise characteristics of such quantum devices.We start by considering a computational primitive, the simplest non-convex optimization problem consisting of just one global and one local minimum. The quantum evolutions enable tunneling to the global minimum while the corresponding classical paths are trapped in a false minimum. In our study the non-convex potentials are realized by frustrated networks of qubit clusters with strong intra-cluster coupling. We show that the collective effect of the quantum environment is suppressed in the critical phase during the evolution where quantum tunneling decides the right path to solution. In a later stage dissipation facilitates the multiqubit cotunneling leading to the solution state. The predictions of the model accurately describe the experimental data from the D-WaveII quantum annealer at NASA Ames. In our computational primitive the temperature dependence of the probability of success in the quantum model is opposite to that of the classical paths with thermal hopping. Specially, we provide an analysis of an optimization problem with sixteen qubits,demonstrating eight qubit cotunneling that increases success probabilities. Furthermore, we report results for larger problems with up to 200 qubits that contain the primitive as subproblems.

hard problems↗

Utilizing local phase transformation strengthening for nickel-based superalloys

Almost 75 years of research has been devoted to producing superalloys capable of higher operating temperatures in jet turbine engines, and there is an ongoing need to increase operating temperature further. Here, a new disk Nickel-base superalloy is designed to take advantage of strengthening atomic-scale dynamic complexions. This local phase transformation strengthening provides the alloy with a three times improvement in creep strength over similar disk superalloys and comparable strength to a single crystal blade alloy at 760 °C. Ultra-high-resolution chemical mapping reveals that the improvement in creep strength is a result of atomic-scale η (D024) and χ (D019) formation along superlattice stacking faults. To understand these results, the energy differences between the L12 and competing D024 and D019 stacking fault structures and their dependence on composition are computed by density functional theory. This study can help guide researchers to further optimize local phase transformation strengthening mechanisms for alloy development.

Timothy M. Smith↗

K-Shell Photoabsorption and Photoionisation of Trace Elements I. Isoelectronic Sequences With Electron Number 3< or = N < or = 11

Context. With the recent launching of the Hitomi X-ray space observatory, K lines and edges of chemical elements with low cosmic abundances, namely F, Na, P, Cl, K, Sc, Ti, V, Cr, Mn, Co, Cu and Zn, can be resolved and used to determine important properties of supernova remnants, galaxy clusters and accreting black holes and neutron stars.Aims. The second stage of the present ongoing project involves the computation of the accurate photoabsorption and photoionisation cross sections required to interpret the X-ray spectra of such trace elements.Methods. Depending on target complexity and computer tractability, ground-state cross sections are computed either with the close-coupling Breit-Pauli R-matrix method or with the autostructure atomic structure code in the isolated-resonance approximation. The intermediate-coupling scheme is used whenever possible. In order to determine a realistic K-edge behaviour for each species, both radiative and Auger dampings are taken into account, the latter being included in the R-matrix formalism by means of an optical potential.Results. Photoabsorption and total and partial photoionisation cross sections are reported for isoelectronic sequences with electron numbers 3< or = N< or = 11. The Na sequence (N=11) is used to estimate the contributions from configurations with a 2s hole (i.e. [2s]) and those containing 3d orbitals, which will be crucial when considering sequences with N 11.Conclusions. It is found that the [2s/u] configurations must be included in the target representations of species with N> 11 as they contribute significantly to the monotonic background of the cross section between the L and K edges. Configurations with 3d orbitals are important in rendering an accurate L edge, but they can be practically neglected in the K-edge region.

atomic data / X-rays: general↗

High-precision predictions of properties of chemically disordered crystals

Multiple scattering theory (MST) combined with density functional theory (DFT) allows to predict properties of chemically disordered materials from the first principles. However, such predictions often suffer from the systematic errors, which depend on crystal geometry. Each computed property of a particular crystal structure typically has a relatively small random error and a larger systematic error. Cancellation of systematic errors allows more accurate predictions. We propose a computational methodology based on the subtraction of the systematic errors in MST. To exemplify it, we apply it to the precipitated alloys. Considering precipitation strengthening in Ni superalloys, we compute the relative enthalpies of the competing Ni3(Al,Ti)1 crystal structures with a chemical disorder on the Al+Ti sublattice. Such predicted composition-structure-property dependencies are useful for the guided design of the next-generation alloys with improved strength. Our predictions are validated by comparison with the results of other DFT methods (having a higher computational cost) and with experiment. We acknowledge funding of the guided design of stronger superalloys for airspace by NASA Aeronautics Research Mission Directorate (ARMD) via Transformational Tools and Technologies (TTT) Project.

Computational↗

A Hybrid Line List for CH4 and Hot Methane Continuum

Molecular line lists (a catalogue of transition frequencies and line strengths) are important for modelling absorption and emission processes in atmospheres of different astronomical objects, such as cool stars and exoplanets. In order to be applicable for high temperatures, line lists for molecules like methane must contain billions of transitions, which makes their direct (line-by-line) application in radiative transfer calculations impracticable. Here we suggest a new, hybrid line list format to mitigate this problem, based on the idea of temperature-dependent absorption continuum. Methods. The line list is partitioned into a large set of relatively weak lines and a small set of important, stronger lines. The weaker lines are then used either to construct a temperature-dependent (but pressure-independent) set of intensity cross sections or are blended into a greatly reduced set of super-lines. The strong lines are kept in the form of temperature independent Einstein A coefficients. Results. A line list for methane is constructed as a combination of 17 million strong absorption lines relative to the reference absorption spectra and a background methane continuum in two temperature-dependent forms, of cross sections and super-lines. This approach eases the use of large high temperature line lists significantly as the computationally expensive calculation of pressure dependent profiles only need to be performed for a relatively small number of lines. Both the line list and cross sections were generated using a new 34 billion methane line list (34 to10), which extends the 10to10 line list to higher temperatures (up to 2000 K). The new hybrid scheme can be applied to any large line lists containing billions of transitions. We recommend to use super-lines generated on a high resolution grid based on resolving power R = 1,000,000 to model the molecular continuum as a more flexible alternative to the temperature dependent cross sections.

Line Profiles↗

Quantifying fault recovery in multiprocessor systems

Various aspects of reliable computing are formalized and quantified with emphasis on efficient fault recovery. The mathematical model which proves to be most appropriate is provided by the theory of graphs. New measures for fault recovery are developed and the value of elements of the fault recovery vector are observed to depend not only on the computation graph H and the architecture graph G, but also on the specific location of a fault. In the examples, a hypercube is chosen as a representative of parallel computer architecture, and a pipeline as a typical configuration for program execution. Dependability qualities of such a system is defined with or without a fault. These qualities are determined by the resiliency triple defined by three parameters: multiplicity, robustness, and configurability. Parameters for measuring the recovery effectiveness are also introduced in terms of distance, time, and the number of new, used, and moved nodes and edges.

Malek, Miroslaw↗

High-precision predictions of properties of chemically disordered crystals

Multiple scattering theory (MST) combined with density functional theory (DFT) allows to predict properties of chemically disordered materials from the first principles. However, such predictions often suffer from the systematic errors, which depend on crystal geometry. Each computed property of a particular crystal structure typically has a relatively small random error and a larger systematic error. Cancellation of systematic errors allows more accurate predictions. We propose a computational methodology based on the subtraction of the systematic errors in MST. To exemplify it, we apply it to the precipitated alloys. Considering precipitation strengthening in Ni superalloys, we compute the relative enthalpies of the competing Ni_3(Al_{1-x}Ti_x)_1 crystal structures with a chemical disorder on the Al+Ti sublattice. Such predicted composition-structure-property dependencies are useful for the guided design of the next-generation alloys with improved strength. Our predictions are validated by comparison with the results of other DFT methods (having a higher computational cost) and with experiment.

density functional theory↗

Automating FEA programming

In this paper we briefly describe a combined symbolic and numeric approach for solving mathematical models on parallel computers. An experimental software system, PIER, is being developed in Common Lisp to synthesize computationally intensive and domain formulation dependent phases of finite element analysis (FEA) solution methods. Quantities for domain formulation like shape functions, element stiffness matrices, etc., are automatically derived using symbolic mathematical computations. The problem specific information and derived formulae are then used to generate (parallel) numerical code for FEA solution steps. A constructive approach to specify a numerical program design is taken. The code generator compiles application oriented input specifications into (parallel) FORTRAN77 routines with the help of built-in knowledge of the particular problem, numerical solution methods and the target computer.

Sharma, Naveen↗

Finite difference time domain electromagnetic scattering from frequency-dependent lossy materials

Four different FDTD computer codes and companion Radar Cross Section (RCS) conversion codes on magnetic media are submitted. A single three dimensional dispersive FDTD code for both dispersive dielectric and magnetic materials was developed, along with a user's manual. The extension of FDTD to more complicated materials was made. The code is efficient and is capable of modeling interesting radar targets using a modest computer workstation platform. RCS results for two different plate geometries are reported. The FDTD method was also extended to computing far zone time domain results in two dimensions. Also the capability to model nonlinear materials was incorporated into FDTD and validated.

Luebbers, Raymond J.↗

Software Aids Visualization of Computed Unsteady Flow

Unsteady Flow Analysis Toolkit (UFAT) is a computer program that synthesizes motions of time-dependent flows represented by very large sets of data generated in computational fluid dynamics simulations. Prior to the development of UFAT, it was necessary to rely on static, single-snapshot depictions of time-dependent flows generated by flow-visualization software designed for steady flows. Whereas it typically takes weeks to analyze the results of a largescale unsteady-flow simulation by use of steady-flow visualization software, the analysis time is reduced to hours when UFAT is used. UFAT can be used to generate graphical objects of flow visualization results using multi-block curvilinear grids in the format of a previously developed NASA data-visualization program, PLOT3D. These graphical objects can be rendered using FAST, another popular flow visualization software developed at NASA. Flow-visualization techniques that can be exploited by use of UFAT include time-dependent tracking of particles, detection of vortex cores, extractions of stream ribbons and surfaces, and tetrahedral decomposition for optimal particle tracking. Unique computational features of UFAT include capabilities for automatic (batch) processing, restart, memory mapping, and parallel processing. These capabilities significantly reduce analysis time and storage requirements, relative to those of prior flow-visualization software. UFAT can be executed on a variety of supercomputers.

Kao, David↗

Role of small ice crystals in radiative properties of cirrus: A case study, FIRE II, November 22, 1991

Aircraft observations of cirrus cloud were made near Coffeyville, Kansas, during November 1991 as part of the First ISCCP Regional Experiment II (FIRE II) project. Cloud ice particle spectra measurements were made using both a particle measuring system (PMS) 2DC probe and an ice particle replicator. Particles larger than 200 micrometers were column rosettes. The replicator shows the presence of large numbers of ice crystals smaller than 66 micrometers (two PMS size bins) that are not recorded by the PMS 2DC probe. Calculations based on the replicator data of the geometrical blocked area and absorption cross section of the cloud per unit volume show that small particles can contribute significantly to and sometimes dominate both the solar extinction and the infrared emission. Intercomparison is made of the ice particle size, area, and mass distributions determined by these different instruments. Power law relationships for area occluded by a crystal as a function of crystal maximum dimension were computed from the PMS 2DC data. The wavelength-dependent infrared absorption cross section per volume was computed using a simple model based on anomalous diffraction and area and mass dimensional relationships for the ice crystals.

Arnott, W. Patrick↗

Data storage technology: Hardware and software, Appendix B

This project involves the development of more economical ways of integrating and interfacing new storage devices and data processing programs into a computer system. It involves developing interface standards and a software/hardware architecture which will make it possible to develop machine independent devices and programs. These will interface with the machine dependent operating systems of particular computers. The development project will not be to develop the software which would ordinarily be the responsibility of the manufacturer to supply, but to develop the standards with which that software is expected to confirm in providing an interface with the user or storage system.

Sable, J. D.↗

An automated procedure for developing hybrid computer simulations of turbofan engines

A systematic, computer-aided, self-documenting methodology for developing hybrid computer simulations of turbofan engines is presented. The methodology makes use of a host program that can run on a large digital computer and a machine-dependent target (hybrid) program. The host program performs all of the calculations and date manipulations needed to transform user-supplied engine design information to a form suitable for the hybrid computer. The host program also trims the self contained engine model to match specified design point information. A test case is described and comparisons between hybrid simulation and specified engine performance data are presented.

Szuch, J. R.↗

A 3-dimensional Navier-Stokes-Euler code for blunt-body flow computations

The shock-layer flowfield is obtained with or without viscous and heat-conducting dissipations from the conservative laws of fluid dynamics equations using a shock-fitting implicity finite-difference technique. The governing equations are cast in curvilinear-orthogonal coordinates and transformed to the domain between the shock and the body. Another set of equations is used for the singular coordinate axis, which, together with a cone generator away from the stagnation point, encloses the computation domain. A time-dependent alternating direction implicit factorization technique is applied to integrate the equations with local-time increment until a steady solution is reached. The shock location is updated after the flowfield computation, but the wall conditions are implemented into the implicit procedure. Innovative procedures are introduced to define the initial flowfield, to treat both perfect and equilibrium gases, to advance the solution on a coarse-to-fine grid sequence, and to start viscous flow computations from their corresponding inviscid solutions. The results are obtained from a grid no greater than 28 by 18 by 7 and converged within 300 integration steps. They are of sufficient accuracy to start parabolized Navier-Stokes or Euler calculations beyond the nose region, to compare with flight and wind-tunnel data, and to evaluate conceptual designs of reentry spacecraft.

Li, C. P.↗

Thermal Inspection of a Composite Fuselage Section Using theMethod of Proper Generalized Decomposition

Proper Generalized Decomposition (PGD) is a reduced order modeling technique for the simulation of physical systems whose governing equations depend on boundary conditions, initial conditions, material properties, and geometric parameters. It uses separated representations of system covariates combined with an iterative approximation method known as successive enrichment in order to compute an accurate parameter-dependent approximation to the full governing equations. PGD can also be used as an alternative to the Singular Value Decomposition (SVD) of a matrix and therefore as an alternative to PCA thermography. In this paper PGD was used to analyze data derived from the inspection of a composite fuselage forward section using flash thermography, and the results were compared against the standard PCA approach.

Nondestructive Evaluation↗

An Analytical Model for the Prediction of a Micro-Dosimeter Response Function

A rapid analytical procedure for the prediction of a micro-dosimeter response function in low Earth orbit (LEO), correlated with the Space Transportation System (STS, shuttle) Tissue Equivalent Proportional Counter (TEPC) measurements is presented. The analytical model takes into consideration the energy loss straggling and chord length distribution of the detector, and is capable of predicting energy deposition fluctuations in a cylindrical micro-volume of arbitrary aspect ratio (height/diameter) by incoming ions through both direct and indirect (ray) events. At any designated (ray traced) target point within the vehicle, the model accepts the differential flux spectrum of Galactic Cosmic Rays (GCR) and/or trapped protons at LEO as input. On a desktop PC, the response function of TEPC for each ion in the GCR/trapped field is computed at the average rate of 30 seconds/ion. The ionizing radiation environment at LEO is represented by O'Neill fs GCR model (2004), covering charged particles in the 1 less than or equal to Z less than or equal to 28. O'Neill's free space GCR model is coupled with the Langley Research Center (LaRC) angular dependent geomagnetic cutoff model to compute the transmission coefficient in LEO. The trapped proton environment is represented by a LaRC developed time dependent procedure which couples the AP8MIN/AP8MAX, Deep River Neutron Monitor (DRNM) and F10.7 solar radio frequency measurements. The albedo neutron environment is represented by the extrapolation of the Atmospheric Ionizing Radiation (AIR) measurements. The charged particle transport calculations correlated with STS 51 and 114 flights are accomplished by using the most recent version (2005) of the LaRC deterministic High charge (Z) and Energy TRaNsport (HZETRN) code. We present the correlations between the TEPC model predictions (response function) and TEPC measured differential/integral spectra in the lineal energy (y) domain for both GCR and trapped protons, with the conclusion that the model correctly accounts for the increase in flux at low y values where energetic ions are the primary contributor. We further discuss that, even with the incorporation of angular dependency in the cutoffs, comparison of the GCR differential/integral flux between STS 51 and 114 TEPC measured data and current calculations indicates that there still exists an underestimation by the simulations at low to mid range y values. This underestimation is partly related the exclusion of the secondary pion particle production from the current version of HZETRN.

Badavi, Francis F.↗

Efficient computation of volume in flow predictions

An efficient method for calculating cell volumes for time-dependent three-dimensional flow predictions by finite volume calculations is presented. Eight arbitrary corner points are considered and the shape face is divided into two planar triangles. The volume is then dependent on the orientation of the partitioning. In the case of a hexahedron, it is noted that any open surface with a boundary that is a closed curve possesses a surface vector independent of the surface shape. Expressions are defined for the surface vector, which is independent of the partitioning surface diagonal used to quantify the volume. Using a decomposition of the cell volume involving two corners, with each the vertex of three diagonals and six corners which are vertices of one diagonal, gives portions which are tetrahedra. The resultant mesh is can be used for time-dependent finite volume calculations one requires less computer time than previous methods.

Vinokur, M.↗

Automated procedure for developing hybrid computer simulations of turbofan engines. Part 1: General description

A systematic, computer-aided, self-documenting methodology for developing hybrid computer simulations of turbofan engines is presented. The methodology that is pesented makes use of a host program that can run on a large digital computer and a machine-dependent target (hybrid) program. The host program performs all the calculations and data manipulations that are needed to transform user-supplied engine design information to a form suitable for the hybrid computer. The host program also trims the self-contained engine model to match specified design-point information. Part I contains a general discussion of the methodology, describes a test case, and presents comparisons between hybrid simulation and specified engine performance data. Part II, a companion document, contains documentation, in the form of computer printouts, for the test case.

Szuch, J. R.↗