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At least 1,603 records · Page 89

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DOE OSTI2020

Hydrolytic Aging in Rubber-Like Materials: A Micro-Mechanical Approach to Modeling

Abstract The effect of hydrolytic aging on mechanical responses of Rubber likes materials, in particular, Mullins effect and the permanent set has been modeled. Hydrolytic aging is considered as the result of the competition between two phenomena (1) chain scission and (2) cross-link scission/reformation. Both phenomena were modeled and thus, the strain energy of the polymer matrix is written with respect to three independent mechanisms; i) the shrinking original matrix which has not been attacked by water, ii) conversion of the first network to a new network due to the reduction of the crosslinks, and iii) energy loss from network degradation due to water attacks to ester groups. The model is validated with respect to a set of experimental data. Besides accuracy, the simplicity and few numbers of fitting parameters make the model a good choice for further implementations.

Bahrololoumi, Amir↗

DOE OSTI2018

Optimizing Tensor Contractions in CCSD(T) for Efficient Execution on GPUs

Tensor contractions are higher dimensional analogs of matrix multiplications, used in many computational contexts such as high order models in quantum chemistry, deep learning, nite element methods etc. In contrast to the wide availability of high-performance libraries for matrix multiplication on GPUs, the same is not true for tensor contractions. In this paper, we address the optimization of a set of symmetrized tensor contractions that form the computational bottleneck in the CCSD(T) coupled-cluster method in computational chemistry suites like NWChem. Some of the challenges in optimizing tensor contractions that arise in practice from the variety of dimensionalities and shapes for tensors include effective mapping of the high-dimensional iteration space to threads, choice of data buffering in shared-memory and registers, and tile sizes for multi-level tiling. Furthermore, in the case of symmetrized tensor contractions in CCSD(T), it is also a challenge to fuse contractions to reduce data movement cost by exploiting reuse of intermediate tensors. In this paper, we developed an efficient GPU implementation of the tensor contractions in CCSD(T) using shared-memory buffering, register tiling, loop fusion and register transpose. Experimental results demonstrate significant improvement over the current state-of-the-art.

Kim, Jinsung↗

DOE OSTI2020

CoREC: Scalable and Resilient In-memory Data Staging for In-situ Workflows

The dramatic increase in the scale of current and planned high-end HPC systems is leading new challenges, such as the growing costs of data movement and IO, and the reduced mean time between failures (MTBF) of system components. In-situ workflows, i.e., executing the entire application workflows on the HPC system, have emerged as an attractive approach to address data-related challenges by moving computations closer to the data, and staging-based frameworks have been effectively used to support in-situ workflows at scale. However, the resilience of these staging-based solutions has not been addressed, and they remain susceptible to expensive data failures. Furthermore, naive use of data resilience techniques such as n-way replication and erasure codes can impact latency and/or result in significant storage overheads. In this article, we present CoREC, a scalable and resilient in-memory data staging runtime for large-scale in-situ workflows. CoREC uses a novel hybrid approach that combines dynamic replication with erasure coding based on data access patterns. It also leverages multiple levels of replications and erasure coding to support diverse data resiliency requirements. Furthermore, the article presents optimizations for load balancing and conflict-avoiding encoding, and a low overhead, lazy data recovery scheme. We have implemented the CoREC runtime and have deployed with the DataSpaces staging service on leadership class computing machines and present an experimental evaluation in the article. Here, the experiments demonstrate that CoREC can tolerate in-memory data failures while maintaining low latency and sustaining high overall storage efficiency at large scales.

97 MATHEMATICS AND COMPUTING↗

DOE OSTI2019

Delayed Gamma-ray Assay for Nuclear Materials Safeguards. Comprehensive Technology Readiness Assessment

Spectroscopic analysis of beta-delayed gamma-rays emitted from fission products following active interrogation was investigated as a non-destructive assay technique for detection and characterization of nuclear materials in shielded and complex configurations. This measurement technique is expected to be applicable to a variety of applications within the nuclear material safeguards, arms control, and emergency response areas, where active neutron interrogation is acceptable. Potential applications of the delayed gamma-ray assay in the nuclear material safeguards area include characterization of U and Pu isotopic content in spent and unirradiated nuclear fuel, enrichment measurements, verification of bulk material in containers, and the characterization of nuclear wastes. In the arms control area, this method can be used as a part of warhead dismantlement measurements to confirm separation of components, and may be applicable in warhead confirmation. In the context of emergency response, it can be used for detailed diagnostics of an unknown item. At present, the delayed gamma-ray assay technology reliably qualifies for the Technical Readiness Level 3 (TRL 3). The R&D work completed under this project has successfully demonstrated the empirical proof-of-concept for this active interrogation technology for a variety of measurement configurations, neutron sources, and nuclear material samples. A robust first-principles analytical signature modeling methodology was developed, experimentally validated, and can be easily extrapolated to a range of realistic measurement scenarios. Several response analysis methodologies have been implemented and deemed reliable for a variety of active interrogation applications in the areas of nuclear material safeguards, arms control, and emergency response. The initial readiness level before the start of this project was assessed at TRL 0, since only fragmentary records of the signature observations and speculative statements of the relevant non-destructive assay applications existed at that time. The delayed gamma-ray technology readiness can be easily advanced to TRL 4 in a short period, if a certain measurement application is specified and set for a demonstration in a laboratory environment. The critical hardware components of the delayed gamma-ray measurement technology (neutron generators, gamma-ray spectrometers) are readily available as COTS and can be configured for a specific deployment configuration. The primary risk of the delayed gamma-ray assay methodology is defined by the applicationspecific uncertainties. Evaluation of the system performance can be effectively completed once the expected measurement purpose, nuclear material characteristics, dimensions, and radiation exposure constraints are specified. A minor risk can be associated with the delayed gamma-ray response analysis techniques. Several approaches were proposed and demonstrated primarily using the modeled signatures. The observed performance may not be easily transferrable to the conditions of a real measurement setup, and some additional R&D may be required. Overall, the delayed gamma-ray assay technology can be recommended for follow-up demonstrations addressing relevant measurement applications in the areas of nuclear material safeguards, arms control, and emergency response.

73 NUCLEAR PHYSICS AND RADIATION PHYSICS↗

DOE OSTI2024

Density functional theory (DFT) study of UF 6 hydrolysis: reaction pathways, spectroscopy, and chemical kinetics

Depleted uranium hexafluoride (UF 6 ), a stockpiled byproduct of the nuclear fuel cycle, reacts readily with atmospheric humidity, but the gas-phase reaction mechanism and associated chemical kinetics are poorly understood. During the performance period we undertook development of a state-of-the-art ab initio gas-phase chemical kinetics simulation workflow to model the hydrolysis of uranium hexafluroride (UF 6 ). In doing so, we addressed several outstanding issues in the theoretical treatment of uranium-containing systems. At the outset it was unclear how to generate accurate estimates of kinetic and thermodynamic data for U-containing chemical reactions. Generation of such data has been made routine. Prior to our work, the literature associated with UF 6 hydrolysis were disparate and inaccurate. This body of work provides a modern and comprehensive theoretical assessment of the reaction mechanism, molecular clustering towards deposition, and chemical kinetics. New methodological implementations and software integrations resulting from this work are also highlighted. As much as possible, our predictions were validated against experimental data including particle morphologies, vibrational spectroscopy, atomization enthalpies, and kinetic rate constants. Nevertheless, we were unable to reconcile kinetic measurements with high-accuracy simulations.

11 NUCLEAR FUEL CYCLE AND FUEL MATERIALS↗

DOE OSTI2018

The Role of Dimensionality in Understanding Granuloma Formation

Within the first 2–3 months of a Mycobacterium tuberculosis (Mtb) infection, 2–4 mm spherical structures called granulomas develop in the lungs of the infected hosts. These are the hallmark of tuberculosis (TB) infection in humans and non-human primates. A cascade of immunological events occurs in the first 3 months of granuloma formation that likely shapes the outcome of the infection. Understanding the main mechanisms driving granuloma development and function is key to generating treatments and vaccines. In vitro, in vivo, and in silico studies have been performed in the past decades to address the complexity of granuloma dynamics. This study builds on our previous 2D spatio-temporal hybrid computational model of granuloma formation in TB (GranSim) and presents for the first time a more realistic 3D implementation. We use uncertainty and sensitivity analysis techniques to calibrate the new 3D resolution to non-human primate (NHP) experimental data on bacterial levels per granuloma during the first 100 days post infection. Due to the large computational cost associated with running a 3D agent-based model, our major goal is to assess to what extent 2D and 3D simulations differ in predictions for TB granulomas and what can be learned in the context of 3D that is missed in 2D. Our findings suggest that in terms of major mechanisms driving bacterial burden, 2D and 3D models return very similar results. For example, Mtb growth rates and molecular regulation mechanisms are very important both in 2D and 3D, as are cellular movement and modulation of cell recruitment. The main difference we found was that the 3D model is less affected by crowding when cellular recruitment and movement of cells are increased. Overall, we conclude that the use of a 2D resolution in GranSim is warranted when large scale pilot runs are to be performed and if the goal is to determine major mechanisms driving infection outcome (e.g., bacterial load). To comprehensively compare the roles of model dimensionality, further tests and experimental data will be needed to expand our conclusions to molecular scale dynamics and multi-scale resolutions.

2D vs. 3D↗

DOE OSTI2019

Boundary Layer Transition Models for Naval Applications: Capabilities and Limitations

We describe the implementation of several recently developed boundary layer transition models into the overset computational fluid dynamics code, REX, developed at the University of Iowa, together with an evaluation of its capabilities and limitations for naval hydrodynamics applications. Models based on correlations and on amplification factor transport were implemented in one- and two-equation Reynolds-averaged Navier-Stokes turbulence models, including modifications to operate in crossflow. Extensive validation of the transition models implemented in REX is performed for several 2- and 3-dimensional geometries of naval relevance. Standard tests with extensive available experimental data include flat plates in zero pressure gradient, an airfoil, and sickle wing. More complex test cases include the propeller, P4119, with some experimental data available, and the generic submersible, Joubert BB2, with no relevant experimental data available, to validate the transition models. Finally, simulations for these last two cases show that extensive regions of laminar flow can be present on the bodies at laboratory scale and field scale for small vessels, and the potential effects on resistance and propulsion can be significant.

42 ENGINEERING↗

NASA NTRS1984

Structural dynamic analysis on a parallel computer - The finite element machine

Recent and prospective advances in parallel multiple introduction multiple data (MIMD) computers offer significant improvements in the range of structural problems that can be solved, as well as the speed of solutions. These improvements have their basis in the effective selection and implementation of algorithms exploiting parallel computation. Attention is presently given to the solution of the transient response calculations of an experimental MIMD computer designated the 'Finite Element Machine', including its algorithm and its results for representative one- and two-dimensional dynamic response test problems. A factor of 6.5 is noted for the computational speed improvement.

Storaasli, O.↗

NASA NTRS1984

Validation of fault-free behavior of a reliable multiprocessor system - FTMP: A case study

A program of experiments has been conducted at NASA-Langley to test the fault-free performance of a Fault-Tolerant Multiprocessor (FTMP) avionics system for next-generation aircraft. Baseline measurements of an operating FTMP system were obtained with respect to the following parameters: instruction execution time, frame size, and the variation of clock ticks. The mechanisms of frame stretching were also investigated. The experimental results are summarized in a table. Areas of interest for future tests are identified, with emphasis given to the implementation of a synthetic workload generation mechanism on FTMP.

Clune, E.↗

NASA NTRS1987

Potential surfaces for O atom-polymer reactions

Ab initio quantum chemistry methods are used to study the energetics of interactions of O atoms with organic compounds. Polyethylene (CH2)n has been chosen as the model system to study the interactions of O(3P) and O(1D) atoms with polymers. In particular, H abstraction is investigated and polyethylene is represented by a C3 (propane) oligomeric model. The gradient method, as implemented in the GRADSCF package of programs, is used to determine the geometries and energies of products and reactants. The saddle point, barrier geometry is determined by minimizing the squares of the gradients of the potential with respect to the internal coordinates. To correctly describe the change in bonding during the reaction at least a two configuration MCSCF (multiconfiguration self consistent field) or GVB (generalized valence bond) wave function has to be used. Basis sets include standard Pople and Dunning sets, however, increased with polarization functions and diffuse p functions on both the C and O atoms. The latter is important due to the O(-) character of the wave function at the saddle point and products. Normal modes and vibrational energy levels are given for the reactants, saddle points and products. Finally, quantitative energetics are obtained by implementing a small CAS (complete active space) approach followed by limited configuration interaction (CI) calculations. Comparisons are made with available experimental data.

Laskowski, B. C.↗

NASA NTRS1987

Tools and technologies for expert systems: A human factors perspective

It is widely recognized that technologies based on artificial intelligence (AI), especially expert systems, can make significant contributions to the productivity and effectiveness of operations of information and knowledge intensive organizations such as NASA. At the same time, these being relatively new technologies, there is the problem of transfering technology to key personnel of such organizations. The problems of examining the potential of expert systems and of technology transfer is addressed in the context of human factors applications. One of the topics of interest was the investigation of the potential use of expert system building tools, particularly NEXPERT as a technology transfer medium. Two basic conclusions were reached in this regard. First, NEXPERT is an excellent tool for rapid prototyping of experimental expert systems, but not ideal as a delivery vehicle. Therefore, it is not a substitute for general purpose system implementation languages such a LISP or C. This assertion probably holds for nearly all such tools on the market today. Second, an effective technology transfer mechanism is to formulate and implement expert systems for problems which members of the organization in question can relate to. For this purpose, the LIghting EnGineering Expert (LIEGE) was implemented using NEXPERT as the tool for technology transfer and to illustrate the value of expert systems to the activities of the Man-System Division.

Rajaram, Navaratna S.↗

NASA NTRS1989

Low-speed flowfield characterization by infrared measurements of surface temperatures

An experimental program was aimed at identifying areas in low speed aerodynamic research where infrared imaging systems can make significant contributions. Implementing a new technique, a long electrically heated wire was placed across a laminar jet. By measuring the temperature distribution along the wire with the IR imaging camera, the flow behavior was identified. Furthermore, using Nusselt number correlations, the velocity distribution could be deduced. The same approach was used to survey wakes behind cylinders in a wind-tunnel. This method is suited to investigate flows with position dependent velocities, e.g., boundary layers, confined flows, jets, wakes, and shear layers. It was found that the IR imaging camera cannot accurately track high gradient temperature fields. A correlation procedure was devised to account for this limitation. Other wind-tunnel experiments included tracking the development of the laminar boundary layer over a warmed flat plate by measuring the chordwise temperature distribution. This technique was applied also to the flow downstream from a rearward facing step. Finally, the IR imaging system was used to study boundary layer behavior over an airfoil at angles of attack from zero up to separation. The results were confirmed with tufts observable both visually and with the IR imaging camera.

Gartenberg, E.↗

NASA NTRS1989

Compressible studies on dynamic stall

The purpose of this work is to investigate the effects of compressibility on the dynamic stall phenomenon by numerical simulation of the unsteady flow. The full two-dimensional unsteady compressible Navier-Stokes equations are solved for flows over oscillating airfoils and airfoils pitching rapidly to high angles of attack. The free-stream speeds vary from low subsonic with mild compressibility effects, to moderate subsonic where strong compressibility effects appear close to the leading edge at high angles of attack. An Alternating Direction Implicit scheme is implemented for the numerical solution with the viscous terms retained in both directions. The numerical results are compared with available experimental data for a Sikorsky airfoil for compressible high Reynolds number flows. There is good agreement between the computed and measured unsteady lift and pitching moment coefficient time histories. The computed high-speed subsonic unsteady results give a good picture of the entire flow field, and the dynamic stall progression in the compressible flow regime. It was observed that compressibility effects are more severe close to the leading edge at moderate angles of attack, and that the dynamic stall vortex appears at lower angles of attack as the free-stream speed increases.

Ekaterinaris, J. A.↗

NASA NTRS1991

Five degree-of-freedom control of an ultra-precision magnetically-suspended linear bearing

The authors constructed a high precision linear bearing. A 10.7 kg platen measuring 125 mm by 125 mm by 350 mm is suspended and controlled in five degrees of freedom by seven electromagnets. The position of the platen is measured by five capacitive probes which have nanometer resolution. The suspension acts as a linear bearing, allowing linear travel of 50 mm in the sixth degree of freedom. In the laboratory, this bearing system has demonstrated position stability of 5 nm peak-to-peak. This is believed to be the highest position stability yet demonstrated in a magnetic suspension system. Performance at this level confirms that magnetic suspensions can address motion control requirements at the nanometer level. The experimental effort associated with this linear bearing system is described. Major topics are the development of models for the suspension, implementation of control algorithms, and measurement of the actual bearing performance. Suggestions for the future improvement of the bearing system are given.

Trumper, David L.↗

NASA NTRS1992

Reduction of wing rock amplitudes using leading-edge vortex manipulations

A mechanically operated leading edge flap system was used to perturb leading edge vortex position on a free-to-roll double-delta wing. The motion of the flaps was synchronized with the wing rolling oscillations and the effect of the phase shift between the oscillations of the wing and the flaps was investigated. Experimental results indicated that this simple approach was effective in reducing the amplitude of the unintended rolling motion and its implementation to actual airplane configurations is rather simple.

Walton, James↗

NASA NTRS1993

A Navier-Stokes solver for turbomachinery applications

A computer code for solving the Reynolds-averaged full Navier-Stokes equations has been developed and applied using H- and C-type grids. The Baldwin-Lomax eddy-viscosity model is used for turbulence closure. The integration in time is based on an explicit four-stage Runge-Kutta scheme. Local time stepping, variable coefficient implicit residual smoothing, and a full multigrid method have been implemented to accelerate steady-state calculations. A grid independence analysis is presented for a transonic rotor blade. Comparisons with experimental data show that the code is an accurate viscous solver and can give very good blade-to-blade predictions for engineering applications.

Arnone, A.↗

NASA NTRS1995

Two Unipolar Terminal-Attractor-Based Associative Memories

Two unipolar mathematical models of electronic neural network functioning as terminal-attractor-based associative memory (TABAM) developed. Models comprise sets of equations describing interactions between time-varying inputs and outputs of neural-network memory, regarded as dynamical system. Simplifies design and operation of optoelectronic processor to implement TABAM performing associative recall of images. TABAM concept described in "Optoelectronic Terminal-Attractor-Based Associative Memory" (NPO-18790). Experimental optoelectronic apparatus that performed associative recall of binary images described in "Optoelectronic Inner-Product Neural Associative Memory" (NPO-18491).

Liu, Hua-Kuang↗

NASA NTRS2002

Simplified Analysis of Pulse Detonation Rocket Engine Blowdown Gasdynamics and Performance

Pulse detonation rocket engines (PDREs) offer potential performance improvements over conventional designs, but represent a challenging modellng task. A simplified model for an idealized, straight-tube, single-shot PDRE blowdown process and thrust determination is described and implemented. In order to form an assessment of the accuracy of the model, the flowfield time history is compared to experimental data from Stanford University. Parametric Studies of the effect of mixture stoichiometry, initial fill temperature, and blowdown pressure ratio on the performance of a PDRE are performed using the model. PDRE performance is also compared with a conventional steady-state rocket engine over a range of pressure ratios using similar gasdynamic assumptions.

Morris, C. I.↗