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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 775 records · Page 43
All sourcesNASA NTRSDOE OSTI
NASA NTRS1994

Aeroacoustic computation of gust-blade interaction

To better understand and address the challenges faced in computing the acoustics of flow fields, test problems must be considered. In the present study, the sound radiated by the interaction of a flat plate with an oncoming gust containing a two component, mean velocity is computed. The gust has a uniform mean flow in x with Mach number M(infinity) equal to 0.5. The gust's mean velocity in y is of smaller amplitude and is given by: v = 0.1 sin(pi/8(x/M(sub infinity) - t)). This problem has been posed for an upcoming ICASE/LaRC workshop on benchmark problems in computational aeroacoustics. A plate with a length of 30 units in x is used. The plate is assumed to be infinitesimally thin and is centered at the origin. All variables are made dimensionless using the scales specified. Acoustic quantities are obtained by numerically integrating the linearized Euler equations. Integration is performed on the computational domain -100.0 less than or equal to x less than or equal to 100.0, -100.0 less than or equal to y less than or equal to 100.0, using unit length grid spacing in x and in y. An integration scheme is sought which will provide accurate solution to the small quantities of interest at a minimal computational expense. Results indicate that with the given discretization a scheme of minimal fourth order accuracy might be adequate to approximate the waves within the given flow. Thus, a variation of the MacCormack scheme with fourth order accuracy in space and second order accuracy in time was chosen. A scheme with sixth order accuracy in space has also been implemented and results compared with those of the fourth order accurate scheme. To ensure no mass flux, zero normal velocity is assigned at the plate. This condition will induce a discontinuity in the pressure across the plate location. Values for the perturbation pressure p' along the surface of the plate are obtained using a one-sided, third order Taylor expansion, such that p'(sub y) = O. In accordance with the Kutta condition, perturbation pressure at the trailing edge is assigned to zero. In the far field, radiation boundary conditions have been implemented. The effectiveness of the far field conditions are validated by computing in a larger computational domain and comparing the results. Early in time, sound waves begin to radiate from the plate. A Doppler effect is observed. After the initial transients disappear, the strongest waves leave the trailing edge at an approximate 45 degree angle. The intensity pattern of pressure fluctuations shows five lobes (of increasing magnitude with increasing downstream direction) emerging from the plate. Undesirable short wave contaminants are observed in the computed pressure distribution along the plate surface. For a more accurate solution at small scales, a more refined discretization will be required.

Martin, James E.↗
DOE OSTI2024

Tunable stochastic memristors for energy-efficient encryption and computing

Information security and computing, two critical technological challenges for post-digital computation, pose opposing requirements – security (encryption) requires a source of unpredictability, while computing generally requires predictability. Each of these contrasting requirements presently necessitates distinct conventional Si-based hardware units with power-hungry overheads. This work demonstrates Cu 0.3 Te 0.7 /HfO 2 (‘CuTeHO’) ion-migration-driven memristors that satisfy the contrasting requirements. Under specific operating biases, CuTeHO memristors generate truly random and physically unclonable functions, while under other biases, they perform universal Boolean logic. Using these computing primitives, this work experimentally demonstrates a single system that performs cryptographic key generation, universal Boolean logic operations, and encryption/decryption. Circuit-based calculations reveal the energy and latency advantages of the CuTeHO memristors in these operations. This work illustrates the functional flexibility of memristors in implementing operations with varying component-level requirements.

97 MATHEMATICS AND COMPUTING↗
DOE OSTI2025

UltraLiM: In-Memory Boolean Logic Architecture Using UltraRAM

Conventional computing architectures encounter ‘von Neumann’ and ‘memory wall’ bottlenecks which arise due to the back-and-forth data movement between the physically separate memory and processing units and the speed mismatch between them, respectively. These bottlenecks hurt both energy efficiency and the throughput of computing systems. To address these challenges, in-memory computing architectures have emerged as a promising alternative. They reduce the need for frequent data movement by executing different computing tasks inside the memory system. Here, we present UltraLiM, a logic-in-memory architecture using the UltraRAM-based memory system. UltraRAM holds the promise of developing a ‘universal memory’, overcoming the limitations of charge-based memories thanks to their non-volatile behavior with lower operating voltage. This work presents an in-memory computing architecture that integrates an UltraRAM-based memory array with a custom-designed peripheral circuitry. With this architecture, we can perform various in-memory Boolean logic operations (such as NOT, NAND, NOR, and XOR) in a single cycle. Leveraging the separate read-write paths in the UltraRAM-based memory array, we optimize read operations without encountering design conflicts. This optimization enhances the sense margin, enabling the use of simpler peripheral circuitry for in-memory logic operations.

Alam, Shamiul [University of Tennessee, Knoxville ↗
DOE OSTI2024

Scalable Circuits for Preparing Ground States on Digital Quantum Computers: The Schwinger Model Vacuum on 100 Qubits

The vacuum of the lattice Schwinger model is prepared on up to 100 qubits of IBM’s Eagle-processor quantum computers. A new algorithm to prepare the ground state of a gapped translationally invariant system on a quantum computer is presented, which we call “scalable circuits ADAPT-VQE” (SC-ADAPT-VQE). This algorithm uses the exponential decay of correlations between distant regions of the ground state, together with ADAPT-VQE, to construct quantum circuits for state preparation that can be scaled to arbitrarily large systems. These scalable circuits can be determined with use of classical computers, avoiding the challenging task of optimizing parameterized circuits on a quantum computer. SC-ADAPT-VQE is applied to the Schwinger model, and is shown to be systematically improvable, with an accuracy that converges exponentially with circuit depth. Both the structure of the circuits and the deviations of prepared wave functions are found to become independent of the number of spatial sites, L . This allows a controlled extrapolation of the circuits, determined with use of small or modest-sized systems, to arbitrarily large L . The circuits for the Schwinger model are determined on lattices up to L = 14 (28 qubits) with the Qiskit classical simulator, and are subsequently scaled up to prepare the L = 50 (100 qubits) vacuum on IBM’s 127-superconducting-qubit quantum computers ibm_brisbane and ibm_cusco. After introduction of an improved error-mitigation technique, which we call “operator decoherence renormalization”, the chiral condensate and charge-charge correlators obtained from the quantum computers are found to be in good agreement with classical matrix product state simulations. Published by the American Physical Society 2024

72 PHYSICS OF ELEMENTARY PARTICLES AND FIELDS↗
DOE OSTI2015

Final Report: Sublinear Algorithms for In-situ and In-transit Data Analysis at Exascale.

Post-Moore's law scaling is creating a disruptive shift in simulation workflows, as saving the entirety of raw data to persistent storage becomes expensive. We are moving away from a post-process centric data analysis paradigm towards a concurrent analysis framework, in which raw simulation data is processed as it is computed. Algorithms must adapt to machines with extreme concurrency, low communication bandwidth, and high memory latency, while operating within the time constraints prescribed by the simulation. Furthermore, in- put parameters are often data dependent and cannot always be prescribed. The study of sublinear algorithms is a recent development in theoretical computer science and discrete mathematics that has significant potential to provide solutions for these challenges. The approaches of sublinear algorithms address the fundamental mathematical problem of understanding global features of a data set using limited resources. These theoretical ideas align with practical challenges of in-situ and in-transit computation where vast amounts of data must be processed under severe communication and memory constraints. This report details key advancements made in applying sublinear algorithms in-situ to identify features of interest and to enable adaptive workflows over the course of a three year LDRD. Prior to this LDRD, there was no precedent in applying sublinear techniques to large-scale, physics based simulations. This project has definitively demonstrated their efficacy at mitigating high performance computing challenges and highlighted the rich potential for follow-on re- search opportunities in this space.

97 MATHEMATICS AND COMPUTING↗
DOE OSTI2018

A Comprehensive Informative Metric for Analyzing HPC System Status Using the LogSCAN Platform

Log processing by Spark and Cassandra-based ANalytics (LogSCAN) is a newly developed analytical platform that provides flexible and scalable data gathering, transformation and computation. One major challenge is to effectively summarize the status of a complex computer system, such as the Titan supercomputer at the Oak Ridge Leadership Computing Facility (OLCF). Although there is plenty of operational and maintenance information collected and stored in real time, which may yield insights about short- and long-term system status, it is difficult to present this information in a comprehensive form. In this work, we present system information entropy (SIE), a newly developed metric that leverages the powers of traditional machine learning techniques and information theory. By compressing the multivariant multi-dimensional event information recorded during the operation of the targeted system into a single time series of SIE, we demonstrate that the historical system status can be sensitively represented concisely and comprehensively. Given a sharp indicator as SIE, we argue that follow-up analytics based on SIE will reveal in-depth knowledge about system status using other sophisticated approaches, such as pattern recognition in the temporal domain or causality analysis incorporating extra independent metrics of the system.

Hui, Yawei↗
DOE OSTI2018

The High-Stakes Race in High-Performance Computing

Very fast computers are increasingly critical to maintain national security and for many areas of science and industry to model chemical processes or predict material properties. U.S. leadership in high-performance computing is now challenged by China, as each country seeks to build faster computers by increasing the number of processing units that operate in parallel. It turns out, however, that raw computing speed is not the only thing that counts. Specialized software that can make effective use of these massively parallel computers—by dividing up problems among all those processing units and reassembling the results—is equally important. And here the U.S. holds a substantial lead, thanks to decades of research supported initially by the Basic Energy Sciences (BES) office of DOE (and now by many agencies).

97 MATHEMATICS AND COMPUTING↗
DOE OSTI2021

Overcoming the Challenges to Enhancing Experimental Plant Biology With Computational Modeling

The study of complex biological systems necessitates computational modeling approaches that are currently underutilized in plant biology. Many plant biologists have trouble identifying or adopting modeling methods to their research, particularly mechanistic mathematical modeling. Here we address challenges that limit the use of computational modeling methods, particularly mechanistic mathematical modeling. We divide computational modeling techniques into either pattern models (e.g., bioinformatics, machine learning, or morphology) or mechanistic mathematical models (e.g., biochemical reactions, biophysics, or population models), which both contribute to plant biology research at different scales to answer different research questions. We present arguments and recommendations for the increased adoption of modeling by plant biologists interested in incorporating more modeling into their research programs. As some researchers find math and quantitative methods to be an obstacle to modeling, we provide suggestions for easy-to-use tools for non-specialists and for collaboration with specialists. This may especially be the case for mechanistic mathematical modeling, and we spend some extra time discussing this. Through a more thorough appreciation and awareness of the power of different kinds of modeling in plant biology, we hope to facilitate interdisciplinary, transformative research.

58 GEOSCIENCES↗
DOE OSTI2013

Parallel multiscale simulations of a brain aneurysm

Cardiovascular pathologies, such as a brain aneurysm, are affected by the global blood circulation as well as by the local microrheology. Hence, developing computational models for such cases requires the coupling of disparate spatial and temporal scales often governed by diverse mathematical descriptions, e.g., by partial differential equations (continuum) and ordinary differential equations for discrete particles (atomistic). However, interfacing atomistic-based with continuum-based domain discretizations is a challenging problem that requires both mathematical and computational advances. We present here a hybrid methodology that enabled us to perform the first multiscale simulations of platelet depositions on the wall of a brain aneurysm. The large scale flow features in the intracranial network are accurately resolved by using the high-order spectral element Navier–Stokes solver NεκTαr. The blood rheology inside the aneurysm is modeled using a coarse-grained stochastic molecular dynamics approach (the dissipative particle dynamics method) implemented in the parallel code LAMMPS. The continuum and atomistic domains overlap with interface conditions provided by effective forces computed adaptively to ensure continuity of states across the interface boundary. A two-way interaction is allowed with the time-evolving boundary of the (deposited) platelet clusters tracked by an immersed boundary method. The corresponding heterogeneous solvers (NεκTαr and LAMMPS) are linked together by a computational multilevel message passing interface that facilitates modularity and high parallel efficiency. Results of multiscale simulations of clot formation inside the aneurysm in a patient-specific arterial tree are presented. We also discuss the computational challenges involved and present scalability results of our coupled solver on up to 300 K computer processors. Validation of such coupled atomistic-continuum models is a main open issue that has to be addressed in future work.

60 APPLIED LIFE SCIENCES↗
DOE OSTI2011

Open Problems in Network-aware Data Management in Exa-scale Computing and Terabit Networking Era

Accessing and managing large amounts of data is a great challenge in collaborative computing environments where resources and users are geographically distributed. Recent advances in network technology led to next-generation high-performance networks, allowing high-bandwidth connectivity. Efficient use of the network infrastructure is necessary in order to address the increasing data and compute requirements of large-scale applications. We discuss several open problems, evaluate emerging trends, and articulate our perspectives in network-aware data management.

97 MATHEMATICS AND COMPUTING↗
DOE OSTI2012

High-Performance Computing for Advanced Smart Grid Applications

The power grid is becoming far more complex as a result of the grid evolution meeting an information revolution. Due to the penetration of smart grid technologies, the grid is evolving as an unprecedented speed and the information infrastructure is fundamentally improved with a large number of smart meters and sensors that produce several orders of magnitude larger amounts of data. How to pull data in, perform analysis, and put information out in a real-time manner is a fundamental challenge in smart grid operation and planning. The future power grid requires high performance computing to be one of the foundational technologies in developing the algorithms and tools for the significantly increased complexity. New techniques and computational capabilities are required to meet the demands for higher reliability and better asset utilization, including advanced algorithms and computing hardware for large-scale modeling, simulation, and analysis. This chapter summarizes the computational challenges in smart grid and the need for high performance computing, and present examples of how high performance computing might be used for future smart grid operation and planning.

computational challenges↗
DOE OSTI2021

Ring Model Development and Validation for Prismatic HTGR Core Thermal-hydraulics and Safety Analysis

Because of the complex core geometry, prismatic high temperature gas-cooled reactors (prismatic HTGRs) often exhibit complex thermal fluid behaviors during both normal operating and transient conditions. Most HTGR designs rely on passive safety system for decay heat removal, such as the reactor cavity cooling system (RCCS). During postulated accidents like Pressurized Conduction Cooldown (PCC) event, the decay heat is first radially transferred from the core region to the reactor vessel outer surface, then to the RCCS cooling panels. The peak fuel temperature is controlled by heat transfer mechanisms with two distinctive characteristic length scales, i.e., the core-wise effective heat conduction and local heat conduction in the fuel pellet scale. As both length scales are essential to determine the fuel temperature, from the modeling perspective, computer codes must be able to capture heat transfer in both scales. This is challenging for both computational fluid dynamics (CFD) tools because of extremely large amount of computation resources required, and for system analysis codes because of the challenge to model the complex core geometry. Under the support of DOE-NE’s Nuclear Energy Advanced Modeling and Simulation (NEAMS) program, efforts have been pursued to support HTGR technology development and its modeling and simulation needs. There is a particular need for advanced modeling and simulation tools to predict thermal-fluid behavior during safety-related transients. In our previous studies, the ring model was adopted in SAM and further developed to simulate the normal operating condition and a PCC event using the MHTGR-350 design of General Atomics as the reference design. This current work represents a continuation of these previous efforts, and the focus is to critically review and examine simplifications and assumptions made to develop the ring model, and to perform code validation using experimental data from an integral-effect test facility, the High Temperature Test Facility (HTTF) at the Oregon State University. In this study, the test PG-27 from the HTTF test suite was selected for code validation purpose. The test PG-27 is a transient test designed to simulate the PCC event of the MHTGR design. Very good agreements between SAM prediction and experimental measurements were found in both coolant and solid structure temperatures during the transient.

21 SPECIFIC NUCLEAR REACTORS AND ASSOCIATED PLANTS↗
NASA NTRS1998

Challenges of Future High-End Computing

The next major milestone in high performance computing is a sustained rate of one Pflop/s (also written one petaflops, or 10(circumflex)15 floating-point operations per second). In addition to prodigiously high computational performance, such systems must of necessity feature very large main memories, as well as comparably high I/O bandwidth and huge mass storage facilities. The current consensus of scientists who have studied these issues is that "affordable" petaflops systems may be feasible by the year 2010, assuming that certain key technologies continue to progress at current rates. One important question is whether applications can be structured to perform efficiently on such systems, which are expected to incorporate many thousands of processors and deeply hierarchical memory systems. To answer these questions, advanced performance modeling techniques, including simulation of future architectures and applications, may be required. It may also be necessary to formulate "latency tolerant algorithms" and other completely new algorithmic approaches for certain applications. This talk will give an overview of these challenges.

Bailey, David↗
DOE OSTI2025

A physics-constrained neural ordinary differential equations approach for robust learning of stiff chemical kinetics

The high computational cost associated with solving for detailed chemistry poses a significant challenge for predictive computational fluid dynamics (CFD) simulations of turbulent reacting flows. While deep learning techniques have been explored to develop faster surrogate models, they often fail to integrate reliably with CFD solvers. This instability arises because traditional deep learning approaches optimize for training error without ensuring compatibility with ordinary differential equation (ODE) solvers, resulting in accumulation of errors over time. Recently, neuralODE (NODE) based approaches have been shown to be a promising technique to emulate and accelerate detailed chemistry computations. Here, in the present work, we extend this NODE framework for stiff chemical kinetics by incorporating mass conservation constraints directly into the loss function during training. This ensures that the total mass as well as the individual elemental species masses are conserved in an a-posteriori manner. Proof-of-concept studies are performed with the novel physics-constrained NODE (PC-NODE) approach for homogeneous autoignition of hydrogen-air mixture over a range of composition and thermodynamic conditions. It is demonstrated that the PC-NODE framework not only improves the physical consistency of the resulting data-driven model with respect to mass conservation criteria, but also improves training efficiency. PC-NODE is shown to achieve 2–100× speedup relative to the hydrogen-air detailed chemical mechanism depending on the type of the ODE solver (implicit or explicit) used during autoregressive inference tests. Lastly, a-posteriori studies are performed wherein the trained PC-NODE model is coupled with a CFD solver. It is shown that higher accuracy is achieved with PC-NODE relative to the purely data-driven NODE approach. Moreover, PC-NODE also exhibits robustness and generalizability to unseen initial conditions from within (interpolative capability) as well as outside (extrapolative capability) the training regime.

computational combustion↗
DOE OSTI2020

DOE National Laboratories' Computational Facilities - Research Workshop Report

DOE-ASCR researchers and computational facilities staff convened at Argonne National Laboratory for a two-day workshop on April 17–18, 2019. The intent of the workshop was to understand the requirements and challenges of the DOE computational facilities and to discuss and brainstorm research directions that can have an impact on DOE computational facilities. This report documents the background information on the workshop, its purpose and structure, the challenges the computational facilities are facing, and the key research directions of interest.

97 MATHEMATICS AND COMPUTING↗
NASA NTRS1992

How should Fitts' Law be applied to human-computer interaction?

The paper challenges the notion that any Fitts' Law model can be applied generally to human-computer interaction, and proposes instead that applying Fitts' Law requires knowledge of the users' sequence of movements, direction of movement, and typical movement amplitudes as well as target sizes. Two experiments examined a text selection task with sequences of controlled movements (point-click and point-drag). For the point-click sequence, a Fitts' Law model that used the diagonal across the text object in the direction of pointing (rather than the horizontal extent of the text object) as the target size provided the best fit for the pointing time data, whereas for the point-drag sequence, a Fitts' Law model that used the vertical size of the text object as the target size gave the best fit. Dragging times were fitted well by Fitts' Law models that used either the vertical or horizontal size of the terminal character in the text object. Additional results of note were that pointing in the point-click sequence was consistently faster than in the point-drag sequence, and that pointing in either sequence was consistently faster than dragging. The discussion centres around the need to define task characteristics before applying Fitts' Law to an interface design or analysis, analyses of pointing and of dragging, and implications for interface design.

NASA Program Space Human Factors↗
DOE OSTI2016

Performance Analysis Tool for HPC and Big Data Applications on Scientific Clusters

Big data is prevalent in HPC computing. Many HPC projects rely on complex workflows to analyze terabytes or petabytes of data. These workflows often require running over thousands of CPU cores and performing simultaneous data accesses, data movements, and computation. It is challenging to analyze the performance involving terabytes or petabytes of workflow data or measurement data of the executions, from complex workflows over a large number of nodes and multiple parallel task executions. To help identify performance bottlenecks or debug the performance issues in large-scale scientific applications and scientific clusters, we have developed a performance analysis framework, using state-ofthe- art open-source big data processing tools. Our tool can ingest system logs and application performance measurements to extract key performance features, and apply the most sophisticated statistical tools and data mining methods on the performance data. It utilizes an efficient data processing engine to allow users to interactively analyze a large amount of different types of logs and measurements. To illustrate the functionality of the big data analysis framework, we conduct case studies on the workflows from an astronomy project known as the Palomar Transient Factory (PTF) and the job logs from the genome analysis scientific cluster. Our study processed many terabytes of system logs and application performance measurements collected on the HPC systems at NERSC. The implementation of our tool is generic enough to be used for analyzing the performance of other HPC systems and Big Data workows.

97 MATHEMATICS AND COMPUTING↗
DOE OSTI2022

On the Rapid Calculation of Binding Affinities for Antigen and Antibody Design and Affinity Maturation Simulations

The accurate and efficient calculation of protein-protein binding affinities is an essential component in antibody and antigen design and optimization, and in computer modeling of antibody affinity maturation. Such calculations remain challenging despite advances in computer hardware and algorithms, primarily because proteins are flexible molecules, and thus, require explicit or implicit incorporation of multiple conformational states into the computational procedure. The astronomical size of the amino acid sequence space further compounds the challenge by requiring predictions to be computed within a short time so that many sequence variants can be tested. In this study, we compare three classes of methods for antibody/antigen (Ab/Ag) binding affinity calculations: (i) a method that relies on the physical separation of the Ab/Ag complex in equilibrium molecular dynamics (MD) simulations, (ii) a collection of 18 scoring functions that act on an ensemble of structures created using homology modeling software, and (iii) methods based on the molecular mechanics-generalized Born surface area (MM-GBSA) energy decomposition, in which the individual contributions of the energy terms are scaled to optimize agreement with the experiment. When applied to a set of 49 antibody mutations in two Ab/HIV gp120 complexes, all of the methods are found to have modest accuracy, with the highest Pearson correlations reaching about 0.6. In particular, the most computationally intensive method, i.e., MD simulation, did not outperform several scoring functions. The optimized energy decomposition methods provided marginally higher accuracy, but at the expense of requiring experimental data for parametrization. Within each method class, we examined the effect of the number of independent computational replicates, i.e., modeled structures or reinitialized MD simulations, on the prediction accuracy. We suggest using about ten modeled structures for scoring methods, and about five simulation replicates for MD simulations as a rule of thumb for obtaining reasonable convergence. We anticipate that our study will be a useful resource for practitioners working to incorporate binding affinity calculations within their protein design and optimization process.

59 BASIC BIOLOGICAL SCIENCES↗