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Search indexed NASA NTRS and DOE OSTI research on propulsion, heat transfer, battery materials and energy systems. Follow report and document links to the original sources.

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At least 1,747 records · Page 97
All sourcesNASA NTRSDOE OSTI
DOE OSTI2023

Tris(carbene)borates; alternatives to cyclopentadienyls in organolanthanide chemistry

The chemistry of the tris-carbene anion phenyltris(3-alkyl-imidazoline-2-yliden-1-yl)borate, [C3 Me ] - ligand, is initiated for f-block metal cations. Neutral, molecular complexes of the form Ln(C3) 2 I are formed for cerium(III), while a separated ion pair [Ln(C3) 2 ]I forms for ytterbium(III). DFT/QTAIM computational analyses of the complexes and related tridentate tris(pyrazolyl)borate (Tp) – supported analogs demonstrates the anticipated strength of the σ donation and confirms greater covalency in the metal–carbon bonds of the [C3 Me ] - complexes in comparison with those in the Tp Me,Me complexes. The DFT calculations demonstrate the crucial role of THF solvent in accurately reproducing the contrasting molecular and ion-pair geometries observed experimentally for the Ce and Yb complexes.

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

Regional heritability advanced complex trait analysis for GPU and traditional parallel architectures

Motivation: Quantification of the contribution of genetic variation to phenotypic variation for complex traits becomes increasingly computationally demanding with increasing numbers of single-nucleotide polymorphisms and individuals. To meet the challenges in making feasible large-scale studies, we present the REgional heritability advanced complex trait analysis software. Adapted from advanced complex trait analysis (and, in turn, genome-wide complex trait analysis), it is tailored to exploit the parallelism present in modern traditional and graphics processing unit (GPU)-accelerated machines, from workstations to supercomputers. Results: We adapt the genetic relationship matrix estimation algorithm to remove limitations on memory, allowing the analysis of large datasets. Further, we build on this to develop a version of the code able to efficiently exploit GPU-accelerated systems for both the genetic relationship matrix and REstricted maximum likelihood (REML) parts of the analysis, offering substantial speedup over the traditional central processing unit version. We develop the ability to analyze multiple small regions of the genome across multiple compute nodes in parallel, following the ‘regional heritability’ approach. We demonstrate the new software using 1024 GPUs in parallel on one of the world’s fastest supercomputers. Availability: The code is freely available at http://www.epcc.ed.ac.uk/software-products

59 BASIC BIOLOGICAL SCIENCES↗
DOE OSTI2022

A Mountaintop View Requires Minimal Sorting: A Faster Contour Tree Algorithm

Consider a scalar field f : M → R, where M is a triangulated simplicial mesh in R d . A level set, or contour, at value v is a connected component of f –1 (v). As v is changed, these contours change topology, merge into each other, or split. Contour trees are concise representations of f that track this contour behavior. The vertices of these trees are the critical points of f, where the gradient is zero. The edges represent changes in the topology of contours. It is a fundamental data structure in data analysis and visualization, and there is significant previous work (both theoretical and practical) on algorithms for constructing contour trees. Suppose M has n vertices, N facets, and t critical points. A classic result of Carr, Snoeyink, and Axen (2000) gives an algorithm that takes O(n log n+Nα(N)) time (where α(·) is the inverse Ackermann function). A further improvement to O(t log t + N) time was given by Chiang et al. All these algorithms involve a global sort of the critical points, a significant computational bottleneck. Unfortunately, lower bounds of Ω(t log t) also exist. We present the first algorithm that can avoid the global sort and has a refined time complexity that depends on the contour tree structure. Intuitively, if the tree is short and fat, we get significant improvements in running time. For a partition of the contour tree into a set of descending paths, P, our algorithm runs in O($\Sigma$ pϵP |p| log |p| + tα(t) + N). This is at most O(t log D + N), where D is the diameter of the contour tree. Moreover, it is O(tα(t) + N) for balanced trees, a significant improvement over the previous complexity. Our algorithm requires numerous ideas: partitioning the contour tree into join and split trees, a local growing procedure to iteratively build contour trees, and the use of heavy path decompositions for the time complexity analysis. There is a crucial use of a family of binomial heaps to maintain priorities, ensuring that any comparison made is between comparable nodes of the contour tree. We also prove lower bounds showing that the $\Sigma$ pϵP |p| log |p| complexity is inherent to computing contour trees.

97 MATHEMATICS AND COMPUTING↗
NASA NTRS1976

An algorithm for automatic reduction of complex signal flow graphs

A computer algorithm is developed that provides efficient means to compute transmittances directly from a signal flow graph or a block diagram. Signal flow graphs are cast as directed graphs described by adjacency matrices. Nonsearch computation, designed for compilers without symbolic capability, is used to identify all arcs that are members of simple cycles for use with Mason's gain formula. The routine does not require the visual acumen of an interpreter to reduce the topology of the graph, and it is particularly useful for analyzing control systems described for computer analyses by means of interactive graphics.

Young, K. R.↗
NASA NTRS1989

The role of the host in a cooperating mainframe and workstation environment, volumes 1 and 2

In recent years, advancements made in computer systems have prompted a move from centralized computing based on timesharing a large mainframe computer to distributed computing based on a connected set of engineering workstations. A major factor in this advancement is the increased performance and lower cost of engineering workstations. The shift to distributed computing from centralized computing has led to challenges associated with the residency of application programs within the system. In a combined system of multiple engineering workstations attached to a mainframe host, the question arises as to how does a system designer assign applications between the larger mainframe host and the smaller, yet powerful, workstation. The concepts related to real time data processing are analyzed and systems are displayed which use a host mainframe and a number of engineering workstations interconnected by a local area network. In most cases, distributed systems can be classified as having a single function or multiple functions and as executing programs in real time or nonreal time. In a system of multiple computers, the degree of autonomy of the computers is important; a system with one master control computer generally differs in reliability, performance, and complexity from a system in which all computers share the control. This research is concerned with generating general criteria principles for software residency decisions (host or workstation) for a diverse yet coupled group of users (the clustered workstations) which may need the use of a shared resource (the mainframe) to perform their functions.

Kusmanoff, Antone↗
NASA NTRS1989

A parallel algorithm for the eigenvalues and eigenvectors for a general complex matrix

A new parallel Jacobi-like algorithm is developed for computing the eigenvalues of a general complex matrix. Most parallel methods for this parallel typically display only linear convergence. Sequential norm-reducing algorithms also exit and they display quadratic convergence in most cases. The new algorithm is a parallel form of the norm-reducing algorithm due to Eberlein. It is proven that the asymptotic convergence rate of this algorithm is quadratic. Numerical experiments are presented which demonstrate the quadratic convergence of the algorithm and certain situations where the convergence is slow are also identified. The algorithm promises to be very competitive on a variety of parallel architectures.

Shroff, Gautam↗
NASA NTRS2001

Validation of a High-Order Compact Code for Nonlinear Flows About Complex Geometric

The slides review computational requirements for nozzle exhaust flow and noise calculations and the current numerical method, validation of prefactored compact scheme on CAA benchmark problems, a curvilinear grid performance test of gust response of a Joukowski airfoil, airfoil surface RMS pressure distribution and far field noise radiation results for Joukowski airfoil in a vortical gust, boundary distance study for Joukowski airfoil problem, and performance of ICOMP parallel Macintosh cluster.

Hixon, Ray↗
NASA NTRS1981

An evaluation of a simplified near field noise model for supersonic helical tip speed propellers

Existing propeller noise models are versatile and complex but require large computational times, therefore a simplified noise model that could be used to obtain quick noise estimates for these propellers was evaluated. This simplified noise model compared favorably with a complex model for a straight blade propeller and for swept propeller blades when the propeller sweep was properly considered. The simplified model can thus be used as an approximation to the complex model. Comparisons of either the complex or simplified noise models with the available noise data are not good for supersonic propeller helical tip speeds. By adjusting various constants in the simplified model, the noise estimates can be brought into the same range as the data at the propeller design point but the variation of the model with helical tip Mach number remains different than the data.

Dittmar, J. H.↗
DOE OSTI2014

Computer-Aided Construction of Chemical Kinetic Models

The combustion chemistry of even simple fuels can be extremely complex, involving hundreds or thousands of kinetically significant species. The most reasonable way to deal with this complexity is to use a computer not only to numerically solve the kinetic model, but also to construct the kinetic model in the first place. Because these large models contain so many numerical parameters (e.g. rate coefficients, thermochemistry) one never has sufficient data to uniquely determine them all experimentally. Instead one must work in “predictive” mode, using theoretical rather than experimental values for many of the numbers in the model, and as appropriate refining the most sensitive numbers through experiments. Predictive chemical kinetics is exactly what is needed for computer-aided design of combustion systems based on proposed alternative fuels, particularly for early assessment of the value and viability of proposed new fuels before those fuels are commercially available. This project was aimed at making accurate predictive chemical kinetics practical; this is a challenging goal which requires a range of science advances. The project spanned a wide range from quantum chemical calculations on individual molecules and elementary-step reactions, through the development of improved rate/thermo calculation procedures, the creation of algorithms and software for constructing and solving kinetic simulations, the invention of methods for model-reduction while maintaining error control, and finally comparisons with experiment. Many of the parameters in the models were derived from quantum chemistry calculations, and the models were compared with experimental data measured in our lab or in collaboration with others.

97 MATHEMATICS AND COMPUTING↗
NASA NTRSDate not supplied

Comparison of Artemis 2 and Artemis 5 Model Outcomes Using the Impact Probabilistic Risk Assessment Tool

BACKGROUND The Artemis campaign is a Moon exploration program with a series of six planned missions, five of which will be crewed. These five crewed missions will contain a single mission segment (space flight), or multiple mission segments involving space flight (Orion), lunar landing (LTV) and/or space habitat (Gateway). Each crewed segment faces the risk of unique medical conditions, necessitating medical sets/kits tailored to those specificities. To support and enable a data-driven and evidence-based decision-making process through out a mission’s life cycle, a software tool called IMPACT was developed. Using probabilistic risk assessment (PRA) methodologies, IMPACT (Informing Mission Planning via Analysis of Complex Tradespaces) is a novel tool built for analyzing the possibility of encountering complex medical risks during space flight, and for identifying the medical resources and capabilities needed to treat those potential at-risk medical conditions. This presentation will seek to compare IMPACT’s computational results upon potential complex space medical conditions (e.g., sprain/strain back or sleep disturbance) using IMPACT’s risk metrics and the associated optimized medical sets/kits between two Artemis missions: single segment Artemis 2 and multi-segmented Artemis 5. OVERVIEW By identifying potential medical conditions in space using input criteria such as crew quantity and composition, certain crew physical characteristics, mission duration and mission activities, IMPACT can produce analyses on the type of medical resources and capabilities needed to produce an optimized medical set/kit to address those medical conditions. IMPACT achieves this by performing hundreds of thousands of Monte Carlo simulations of missions to build aggregate pictures of medical risk. IMPACT’s risk metrics include loss of crew life (LOCL) – a measure of crew mortality due to medical conditions in space, return to definitive care (RTDC) – the need to perform crew evacuation, and task time lost (TTL) – a measure of the inability to perform activities due to crew disability. These risk metrics are applied to every medical condition identified by IMPACT’s computation analyses for every segment of the mission. Medical sets/kits are optimized to address these medical conditions but must fit within the stated Artemis Design Reference Mission (DRM) request for mass and volume physical size constraints. ANTICIPATED ANALYSIS AND CONCLUSION Using two Artemis missions, Artemis 2 and Artemis 5, IMPACT will provide the analyses for comparison of medical set/kit contents based upon mass and/or volume requirements and identify the at-risk medical conditions within both missions. This paper serves as an initial exploration of probabilistic risk assessment (PRA) medical risk calculations between two crewed Artemis missions and is not intended to be deemed the official medical response for the Artemis campaign.

probabilistic risk assessment↗
DOE OSTI2023

Compute in‐Memory with Non‐Volatile Elements for Neural Networks: A Review from a Co‐Design Perspective

Abstract Deep learning has become ubiquitous, touching daily lives across the globe. Today, traditional computer architectures are stressed to their limits in efficiently executing the growing complexity of data and models. Compute‐in‐memory (CIM) can potentially play an important role in developing efficient hardware solutions that reduce data movement from compute‐unit to memory, known as the von Neumann bottleneck. At its heart is a cross‐bar architecture with nodal non‐volatile‐memory elements that performs an analog multiply‐and‐accumulate operation, enabling the matrix‐vector‐multiplications repeatedly used in all neural network workloads. The memory materials can significantly influence final system‐level characteristics and chip performance, including speed, power, and classification accuracy. With an over‐arching co‐design viewpoint, this review assesses the use of cross‐bar based CIM for neural networks, connecting the material properties and the associated design constraints and demands to application, architecture, and performance. Both digital and analog memory are considered, assessing the status for training and inference, and providing metrics for the collective set of properties non‐volatile memory materials will need to demonstrate for a successful CIM technology.

36 MATERIALS SCIENCE↗
DOE OSTI2014

Reducing Communication in Algebraic Multigrid Using Additive Variants

Algebraic multigrid (AMG) has proven to be an effective scalable solver on many high performance computers. However, its increasing communication complexity on coarser levels has shown to seriously impact its performance on computers with high communication cost. Moreover, additive AMG variants provide not only increased parallelism as well as decreased numbers of messages per cycle but also generally exhibit slower convergence. Here we present various new additive variants with convergence rates that are significantly improved compared to the classical additive algebraic multigrid method and investigate their potential for decreased communication, and improved communication-computation overlap, features that are essential for good performance on future exascale architectures.

97 MATHEMATICS AND COMPUTING↗
NASA NTRS2009

Planning Complex Sequences Using Compressed Representations

A method that notably includes the use of compressed representations interleaved with non-compressed (time-line) representations of a general scheduling problem has been conceived as a means of increasing, by orders of magnitude, the speeds of computations needed for scheduling complex sequences of activities that include cycles wherein subsets of the activities and/or sequences are repeated. The method was originally intended to be used in scheduling large campaigns of scientific observations by instruments aboard a spacecraft. A typical such campaign could include observations of millions of targets, many observations to be made during long repeated passes. The method would also be useful on Earth for scheduling complex sequences of activities that include cycles.

Chien, Steve↗
DOE OSTI2025

Learning quantum computers' errors using interpretable neural networks

Learning and reducing the errors and noise in quantum computing systems is necessary for achieving quantum computation’s promise. However, rapid advances in experimental quantum computing are making this task increasingly difficult, because state-of-the-art systems now contain hundreds of qubits and many characterization techniques are hard to apply at this scale. Furthermore, complex kinds of errors in these systems, such as crosstalk and non-Markovian effects, must be understood and decreased, but these errors are challenging to study with most existing methods. In this project, we explored using neural networks for scalable characterization of complex errors in quantum computers. We proposed and demonstrated characterizing a quantum computer’s errors with neural networks that have interpretable parameters corresponding to the rates of different kinds of errors, within a sparse Lindbladian parameterization for errors. To enable scaling to many qubit systems, these networks then predict how these errors combine within quantum circuits and impact their outcomes using an efficient approximations. We demonstrated these networks ability to learn coherent crosstalk errors and context-dependent errors in a simulated 4-qubit system.

97 MATHEMATICS AND COMPUTING↗
DOE OSTI2013

High-Performance Computing for Real-Time Grid Analysis and Operation

Power grids worldwide are undergoing an unprecedented transition as a result of grid evolution meeting information revolution. The grid evolution is largely driven by the desire for green energy. Emerging grid technologies such as renewable generation, smart loads, plug-in hybrid vehicles, and distributed generation provide opportunities to generate energy from green sources and to manage energy use for better system efficiency. With utility companies actively deploying these technologies, a high level of penetration of these new technologies is expected in the next 5-10 years, bringing in a level of intermittency, uncertainties, and complexity that the grid did not see nor design for. On the other hand, the information infrastructure in the power grid is being revolutionized with large-scale deployment of sensors and meters in both the transmission and distribution networks. The future grid will have two-way flows of both electrons and information. The challenge is how to take advantage of the information revolution: pull the large amount of data in, process it in real time, and put information out to manage grid evolution. Without addressing this challenge, the opportunities in grid evolution will remain unfulfilled. This transition poses grand challenges in grid modeling, simulation, and information presentation. The computational complexity of underlying power grid modeling and simulation will significantly increase in the next decade due to an increased model size and a decreased time window allowed to compute model solutions. High-performance computing is essential to enable this transition. The essential technical barrier is to vastly increase the computational speed so operation response time can be reduced from minutes to seconds and sub-seconds. The speed at which key functions such as state estimation and contingency analysis are conducted (typically every 3-5 minutes) needs to be dramatically increased so that the analysis of contingencies is both comprehensive and real time. An even bigger challenge is how to incorporate dynamic information into real-time grid operation. Today’s online grid operation is based on a static grid model and can only provide a static snapshot of current system operation status, while dynamic analysis is conducted offline because of low computational efficiency. The offline analysis uses a worst-case scenario to determine transmission limits, resulting in under-utilization of grid assets. This conservative approach does not necessarily lead to reliability. Many times, actual power grid scenarios are not studied, and they will push the grid over the edge and resulting in outages and blackouts. This chapter addresses the HPC needs in power grid analysis and operations. Example applications such as state estimation and contingency analysis are given to demonstrate the value of HPC in power grid applications. Future research directions are suggested for high performance computing applications in power grids to improve the transparency, efficiency, and reliability of power grids.

Contingency Analysis↗
DOE OSTI2023

Near-wall model for compressible turbulent boundary layers based on an inverse velocity transformation

In this work, a near-wall model, which couples the inverse of a recently developed compressible velocity transformation (Griffin et al., Proc. Natl Acad. Sci., vol. 118, 2021, p. 34) and an algebraic temperature–velocity relation, is developed for high-speed turbulent boundary layers. As input, the model requires the mean flow state at one wall-normal height in the inner layer of the boundary layer and at the boundary-layer edge. As output, the model can predict mean temperature and velocity profiles across the entire inner layer, as well as the wall shear stress and heat flux. The model is tested in an a priori sense using a wide database of direct numerical simulation high-Mach-number turbulent channel flows, pipe flows and boundary layers (48 cases, with edge Mach numbers in the range 0.77–11, and semi-local friction Reynolds numbers in the range 170–5700). The present model is significantly more accurate than the classical ordinary differential equation (ODE) model for all cases tested. The model is deployed as a wall model for large-eddy simulations in channel flows with bulk Mach numbers in the range 0.7–4 and friction Reynolds numbers in the range 320–1800. When compared to the classical framework, in the a posteriori sense, the present method greatly improves the predicted heat flux, wall stress, and temperature and velocity profiles, especially in cases with strong heat transfer. In addition, the present model solves one ODE instead of two, and has a computational cost and implementation complexity similar to that of the commonly used ODE model.

42 ENGINEERING↗