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At least 1,045 records · Page 58
All sourcesNASA NTRSDOE OSTI
DOE OSTI2024

Generalized representative structures for atomistic systems

A new method is presented to generate atomic structures that reproduce the essential characteristics of arbitrary material systems, phases, or ensembles. Previous methods allow one to reproduce the essential characteristics (e.g. the chemical disorder) of a large random alloy within a small crystal structure. The ability to generate small representations of random alloys, along with the restriction to crystal systems, results from using the fixed-lattice cluster correlations to describe structural characteristics. A more general description of the structural characteristics of atomic systems is obtained using complete sets of atomic environment descriptors. These are used within for generating representative atomic structures without restriction to fixed lattices. A general data-driven approach is provided here utilizing the atomic cluster expansion (ACE) basis. The N-body ACE descriptors are a complete set of atomic environment descriptors that span both chemical and spatial degrees of freedom and are used within for describing atomic structures. The generalized representative structure (GRS) method presented within generates small atomic structures that reproduce ACE descriptor distributions corresponding to arbitrary structural and chemical complexity. It is shown that systematically improvable representations of crystalline systems on fixed parent lattices, amorphous materials, liquids, and ensembles of atomic structures may be produced efficiently through optimization algorithms. With the GRS method, we highlight reduced representations of atomistic machine-learning training datasets that contain similar amounts of information and small 40–72 atom representations of liquid phases. The ability to use GRS methodology as a driver for informed novel structure generation is also demonstrated. The advantages over other data-driven methods and state-of-the-art methods restricted to high-symmetry systems are highlighted.

atomic cluster expansion↗
DOE OSTI2020

Characterizing The Mechanical Properties of Polyurethane Foams

The Department of Energy has many radioactive facilities that are on the path of deactivation and decommissioning (D and D). These facilities can sit cold and dark for many years before final disposition, and must be maintained to ensure no radiological release occurs in the interim. Improvements and additions to D and D tool sets can greatly: Save time and money, Reduce worker risk. Conventional fixatives widely used often take the form of paints or films that are not readily applicable to 3-dimensional void spaces. Foams are one promising platform that may offer solutions to a number of contaminated problem sets such as: Gloveboxes, Pipes, Tanks. SRNL is working to characterize various commercial foams that would encapsulate the interior volume of a given space and are capable of immobilizing any remaining contamination. One key performance metric of these foams is how well they will perform in an accident scenario. To this end, SRNL is researching the mechanical properties of these foams to ensure that the material can withstand the environment of application while maintaining structural integrity. ASTM standard E3191-18 served as a guiding document for this project, outlining the requirements that foaming fixatives used for the mitigation of radioactive contamination need to meet before being implemented. Objective: Quantification of the mechanical properties of 6 commercial polyurethane foams was performed using multiple ASTM standards to record measurements for: Compression testing: Flexible Foams, Force required to produce 50% compression, Rigid Foams, Compressive and apparent modulus, Point of 10% core deformation, The 'Zero Deformation' point, Compressive strength, Yield point. Tensile testing: Tensile strength, Tensile stress, Percent elongation. Experiment 1: An electromechanical compressive tester (MTS Criterion Series 43) was used to evaluate 6 foams (4 flexible, 2 rigid). Per ASTM D1621, each rigid foam was compressed at 10% of the measured thickness per minute until the sample was 13% of it's original thickness. Per ASTM D35/4, each flexible foam was pre-flexed twice to 80% original thickness at a rate of 250 mm/min, then compressed to 80% original thickness at a rate of 50 mm/min. Experiment 2: An electromechanical tensile tester (MTS Criterion Series 43) was used to evaluate 6 foams (4 flexible, 2 rigid). Per ASTM D1623, rigid foams were pulled apart at a rate of 1.27 mm/min until the sample broke. Per ASTM D35/4, flexible foams were pulled apart at a rate of 500 mm/min until the sample broke. The strongest material in both compression and tensile testing scenarios was found to be the rigid intumescent polyurethane Hilti foam. The experiments revealed that the Hilti foam in a tensile scenario had a peak stress value that was larger than the closest competitor by a factor of 2.3 and a compressive yield point that was larger than the closest competitor by a factor of 1.4, indicating that the Hilti foam is the best choice for implementation in mechanically harsh environments. The performance metrics measured can serve as a basis for future mechanical tests that would help set relevant ASTM standards (E3191) for intumescent polyurethane foams in fixating applications. Tests like surface adhesion, impact, and flame tests would serve as a better indicator as to how this material would perform in environmentally harsh scenarios often found in decommissioned nuclear facilities. Further tests of the foams' intumescent properties would also be important should these foams be implemented in environmentally harsh scenarios.

12 MANAGEMENT OF RADIOACTIVE AND NON-RADIOACTIVE W↗
DOE OSTI2024

Permutation-adapted complete and independent basis for atomic cluster expansion descriptors

Atomic cluster expansion (ACE) methods provide a systematic way to describe particle local environments of arbitrary body order. For practical applications it is often required that the basis of cluster functions be symmetrized with respect to rotations and permutations. Existing methodologies yield sets of symmetrized functions that are over-complete. These methodologies thus require an additional numerical procedure, such as singular value decomposition (SVD), to eliminate redundant functions. In this work, it is shown that analytical linear relationships for subsets of cluster functions may be derived using recursion and permutation properties of generalized Wigner symbols. From these relationships, subsets (blocks) of cluster functions can be selected such that, within each block, functions are guaranteed to be linearly independent. It is conjectured that this block-wise independent set of permutation-adapted rotation and permutation invariant (PA-RPI) functions forms a complete, independent basis for ACE. Along with the first analytical proofs of block-wise linear dependence of ACE cluster functions and other theoretical arguments, numerical results are offered to demonstrate this. The utility of the method is demonstrated in the development of an ACE interatomic potential for tantalum. Using the new basis functions in combination with Bayesian compressive sensing sparse regression, some high degree descriptors are observed to persist and help achieve high-accuracy models.

Angular momentum↗
DOE OSTI2020

Data-driven selection of stiff chemistry ODE solver in operator-splitting schemes

Most computational fluid dynamics simulations of practical combustion applications employ operator-splitting schemes, where chemistry and transport are separated and integrated with distinct numerical methods. The changes in composition due to chemistry are evaluated by solving ordinary differential equations (ODE) in each cell of the computational domain, which typically dominates the computational cost when detailed chemistry is considered. In this work, a data-driven approach for the selection of chemistry ODE solvers in operator-splitting schemes is presented. Neural networks are used to predict the ODE solvers CPU times and errors for a given thermochemical state. This allows the selection of an optimal ODE solver on a cell-by-cell, timestep-by-timestep basis. The models are trained using a wide set of thermochemical states generated through partially-stirred reactors and flames simulations. The methodology is validated by quantifying the prediction errors, the classification accuracy, and the computational speedup. The model predicts the optimal ODE solver for 70 to 95% of the validation cases and decreases the computional cost by a factor of 3 or more. The generalizability of the methodology to different chemical mechanisms and different fuels is assessed and it is shown that the model’s performance is only slightly degraded and its applicability is significantly enhanced if the inputs to the neural networks are restricted to a small set of thermochemical state variables present in most chemical mechanisms. In conclusion, the models are used in an homogeneous reactor case and a multi-dimensional CFD simulation of a diesel spray at high pressure where a speedup of more than 3 is achieved.

42 ENGINEERING↗
DOE OSTI2020

Cluster dynamics modeling of irradiation growth in single crystal Zr

Irradiation growth of single-crystal Zr is modeled with a reduced set of cluster dynamics equations. Nucleation and growth of basal and prismatic dislocation loops are both accounted for in the model. Equations are developed for the time evolution of single point defects, a limited number of point defect clusters, interstitial and vacancy loop nucleation rates, as well as for the growth of vacancy loops on basal planes and interstitial loops on prismatic planes. Reduction of the usual infinite hierarchy of cluster dynamics equations to the simple set studied here is justified on the physical basis of the stability of small loops once nucleated. This simplified cluster dynamics model with a small number of adjustable parameters avoids the complexity of explicit representation of higher order point defect clusters. The model shows consistency with experimental observations of the following aspects: (1) the growth rates of Zr crystals along the a- and c-axes; (2) the onset dose for breakaway irradiation growth; (3) the saturation dislocation loop densities of vacancy and interstitial loops; (4) the effects of cold work and temperature on irradiation growth.

36 MATERIALS SCIENCE↗
DOE OSTI2024

Programmable Heisenberg interactions between Floquet qubits

Abstract The trade-off between robustness and tunability is a central challenge in the pursuit of quantum simulation and fault-tolerant quantum computation. In particular, quantum architectures are often designed to achieve high coherence at the expense of tunability. Many current qubit designs have fixed energy levels and consequently limited types of controllable interactions. Here by adiabatically transforming fixed-frequency superconducting circuits into modifiable Floquet qubits, we demonstrate an XXZ Heisenberg interaction with fully adjustable anisotropy. This interaction model can act as the primitive for an expressive set of quantum operations, but is also the basis for quantum simulations of spin systems. To illustrate the robustness and versatility of our Floquet protocol, we tailor the Heisenberg Hamiltonian and implement two-qubit iSWAP, CZ and SWAP gates with good estimated fidelities. In addition, we implement a Heisenberg interaction between higher energy levels and employ it to construct a three-qubit CCZ gate, also with a competitive fidelity. Our protocol applies to multiple fixed-frequency high-coherence platforms, providing a collection of interactions for high-performance quantum information processing. It also establishes the potential of the Floquet framework as a tool for exploring quantum electrodynamics and optimal control.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2023

LANSCE Science Overview [Slides]

LANSCE’s combination of beam power, flexibility, and authorization basis uniquely positions it to address a broad set of NNSA (and beyond) science. We have a programmatically motivated science vision for the facility that extends through the next several decades.

43 PARTICLE ACCELERATORS↗
DOE OSTI2025

Microbial partner (MiPner) analysis

Introduction Although a few bacteria have been studied in great depth, relatively little is known about the characteristics of microbe-microbe interactions that occur within ecosystems on a daily basis. A simple, robust technique was developed to set up the foundation for investigating pairwise bacterial-bacterial interactions, using cell-cell binding as a self-selective mechanism to identify interesting bacterial species pairs. Methods Using a Serratia marcescens strain (SMC43) isolated from Georgia soil as a “bait”, specific bacteria were purified by their specificity in binding SMC43 bacteria that were themselves attached to a wooden applicator stick. Results The isolated Microbial Partners (MiPners) were greatly enriched for members of the genera Sphingobium and Caulobacter . Two streaked MiPners were unable to grow on the plates employed after separation from SMC43to be separated from, and grow on the plate type tested without, SMC43. Discussion This suggests that the MiPner technology will be one strategy for purifying bacteria that were previously recalcitrant to culturing.

Bennetzen, Jeffrey L.↗
NASA NTRS1982

The rotation-inversion spectra and vibration-rotation interaction in NH2D

An additional 86 lines of the NH2D rotation-inversion spectrum were measured between 7.5 and 850 GHz. These data and the existing NH2D and ND2H data are fitted to a Hamiltonian in which the vibration-rotation interaction is included in the form of an off-diagonal inertial tensor term. For comparison with the symmetric ammonias an oblate basis and a Watson-type reduced 'S' set of distortion constants are used. A theory for the interaction term is given which is in excellent agreement with experiment. Structural parameters are derived. The magnitude and relative sign of the two dipole moment components of NH2D are determined and previously measured nitrogen hyperfine structure for both species is reexamined using improved rotational wavefunctions.

Cohen, E. A.↗
NASA NTRS1983

Pilot climate data system: A state-of-the-art capability in scientific data management

The Pilot Climate Data System (PCDS) was developed by the Information Management Branch of NASA's Goddard Space Flight Center to manage a large collection of climate-related data of interest to the research community. The PCDS now provides uniform data catalogs, inventories, access methods, graphical displays and statistical calculations for selected NASA and non-NASA data sets. Data manipulation capabilities were developed to permit researchers to easily combine or compare data. The current capabilities of the PCDS include many tools for the statistical survey of climate data. A climate researcher can examine any data set of interest via flexible utilities to create a variety of two- and three-dimensional displays, including vector plots, scatter diagrams, histograms, contour plots, surface diagrams and pseudo-color images. The graphics and statistics subsystems employ an intermediate data storage format which is data-set independent. Outside of the graphics system there exist other utilities to select, filter, list, compress, and calculate time-averages and variances for any data of interest. The PCDS now fully supports approximately twenty different data sets and is being used on a trial basis by several different in-house research grounds.

Smith, P. H.↗
NASA NTRS1988

Efficient parallel architecture for highly coupled real-time linear system applications

A systematic procedure is developed for exploiting the parallel constructs of computation in a highly coupled, linear system application. An overall top-down design approach is adopted. Differential equations governing the application under consideration are partitioned into subtasks on the basis of a data flow analysis. The interconnected task units constitute a task graph which has to be computed in every update interval. Multiprocessing concepts utilizing parallel integration algorithms are then applied for efficient task graph execution. A simple scheduling routine is developed to handle task allocation while in the multiprocessor mode. Results of simulation and scheduling are compared on the basis of standard performance indices. Processor timing diagrams are developed on the basis of program output accruing to an optimal set of processors. Basic architectural attributes for implementing the system are discussed together with suggestions for processing element design. Emphasis is placed on flexible architectures capable of accommodating widely varying application specifics.

Carroll, Chester C.↗
NASA NTRS1988

Efficient use of bit planes in the generation of motion stimuli

The production of animated motion sequences on computer-controlled display systems presents a technical problem because large images cannot be transferred from disk storage to image memory at conventional frame rates. A technique is described in which a single base image can be used to generate a broad class of motion stimuli without the need for such memory transfers. This technique was applied to the generation of drifting sine-wave gratings (and by extension, sine wave plaids). For each drifting grating, sine and cosine spatial phase components are first reduced to 1 bit/pixel using a digital halftoning technique. The resulting pairs of 1-bit images are then loaded into pairs of bit planes of the display memory. To animate the patterns, the display hardware's color lookup table is modified on a frame-by-frame basis; for each frame the lookup table is set to display a weighted sum of the spatial sine and cosine phase components. Because the contrasts and temporal frequencies of the various components are mutually independent in each frame, the sine and cosine components can be counterphase modulated in temporal quadrature, yielding a single drifting grating. Using additional bit planes, multiple drifting gratings can be combined to form sine-wave plaid patterns. A large number of resultant plaid motions can be produced from a single image file because the temporal frequencies of all the components can be varied independently. For a graphics device having 8 bits/pixel, up to four drifting gratings may be combined, each having independently variable contrast and speed.

Mulligan, Jeffrey B.↗
NASA NTRS1989

Crustal dynamics project data analysis, 1988: VLBI geodetic results, 1979 - 1987

The results obtained by the Goddard VLBI (very long base interferometry) Data Analysis Team from the analysis of 712 Mark 3 VLBI geodetic data sets acquired from fixed and mobile observing sites through the end of 1987 are reported. A large solution, GLB401, was used to obtain earth rotation parameters and site velocities. A second large solution, GLB405, was used to obtain baseline evolutions. Radio source positions were estimated globally while nutation offsets were estimated from each data set. Site positions are tabulated on a yearly basis from 1979 through 1988. The results include 55 sites and 270 baselines.

Ma, C.↗
NASA NTRS1989

DEVS representation of dynamical systems - Event-based intelligent control

It is shown how systems can be advantageously represented as discrete-event models by using DEVS (discrete-event system specification), a set-theoretic formalism. Such DEVS models provide a basis for the design of event-based logic control. In this control paradigm, the controller expects to receive confirming sensor responses to its control commands within definite time windows determined by its DEVS model of the system under control. The event-based contral paradigm is applied in advanced robotic and intelligent automation, showing how classical process control can be readily interfaced with rule-based symbolic reasoning systems.

Zeigler, Bernard P.↗
NASA NTRS1990

M-52 spray booth qualification test

The procedures, performance, and results obtained from the M-52 spray booth qualification test are documented. The test was conducted at Thiokol Corporation, Space Operations, M-52 Inert Parts Preparation facility. The purpose of this testing sequence was to ensure the spray booth would produce flight qualified hardware. The testing sequence was conducted in two series. The first series was conducted under CTP-0142, Revision 1. The second series was conducted in accordance with CTP-0142, Revision 2. The test sequence started with CTP-0142, Revision 1. The series consisted of the contamination removal test and the performance test. The contamination removal test was used to assess the Teflon level in the spray booth. The performance test consisted of painting and Chemloking a forward dome inside the spray booth per flight procedures. During the performance test, two sets of witness panels (case/insulation and steel/epoxy/steel) were prepared and pull tested. The CTP-0142, Revision 2, series of testing consisted of re-testing the steel/epoxy/steel witness panels. The pull tests analysis indicates the results of the tensile tests were comparable to the systems tunnel witness panel database. The exposed panel set and the control panel set average tensile values were above the 1-basis lower limits established on the systems tunnel witness panel database. It is recommended that the M-52 spray booth be qualified for producing flight hardware.

Source record↗
NASA NTRS1990

Finite-dimensional compensators for infinite-dimensional systems via Galerkin-type approximation

In this paper existence and construction of stabilizing compensators for linear time-invariant systems defined on Hilbert spaces are discussed. An existence result is established using Galkerin-type approximations in which independent basis elements are used instead of the complete set of eigenvectors. A design procedure based on approximate solutions of the optimal regulator and optimal observer via Galerkin-type approximation is given and the Schumacher approach is used to reduce the dimension of compensators. A detailed discussion for parabolic and hereditary differential systems is included.

Ito, Kazufumi↗
NASA NTRS1990

An analysis of defect densities found during software inspections

Software inspection is a technical evaluation process for finding and removing defects in requirements, design, code, and tests. Detailed data was collected during the first three years of experience at JPL on 203 inspections. Statistics are discussed for this set of inspections. Included, on a per inspection basis, are averages of: staff time expended, pages covered, major defects found, minor defects found, and inspection team size. Analysis of variance showed a significantly higher density of defects during requirements inspections. It was also observed, that the defect densities found decreased exponentially as the work products approached the coding phase. Increasing the pace of the inspection meeting decreased the density of defects found. This relationship was observed to hold for both major and minor defect densities, although it was more pronounced for minor defects. Guidelines are provided for conducting successful software inspections based upon three years of JPL experience.

Kelly, John C.↗
NASA NTRS1992

Automatic detection of anomalies in Space Shuttle Main Engine turbopumps

A prototype expert system (developed on both PC and Symbolics 3670 lisp machine) for detecting anomalies in turbopump vibration data has been tested with data from ground tests 902-473, 902-501, 902-519, and 904-097 of the Space Shuttle Main Engine (SSME). The expert system has been utilized to analyze vibration data from each of the following SSME components: high-pressure oxidizer turbopump, high-pressure fuel turbopump, low-pressure fuel turbopump, and preburner boost pump. The expert system locates and classifies peaks in the power spectral density of each 0.4-sec window of steady-state data. Peaks representing the fundamental and harmonic frequencies of both shaft rotation and bearing cage rotation are identified by the expert system. Anomalies are then detected on the basis of sequential criteria and two threshold criteria set individually for the amplitude of each of these peaks: a prior threshold used during the first few windows of data in a test, and a posterior threshold used thereafter. In most cases the anomalies detected by the expert system agree with those reported by NASA. The two cases where there is significant disagreement will be further studied and the system design refined accordingly.

Lo, Ching F.↗