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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 721 records · Page 40
All sourcesNASA NTRSDOE OSTI
DOE OSTI2023

Federated IRI Science Testbed (FIRST): A Concept Note

The Department of Energy’s (DOE’s) vision for an Integrated Research Infrastructure (IRI) is to empower researchers to smoothly and securely meld the DOE’s world-class user facilities and research infrastructure in novel ways in order to radically accelerate discovery and innovation. Performant IRI arises through the continuous interoperability of research workflows with compute, storage, and networking infrastructure, fulfilling researchers’ quests to gain insight from observational and experimental data. Decades of successful research, pilot projects, and demonstrations point to the extraordinary promise of IRI but also indicate the intertwined technological, policy, and sociological hurdles it presents. Creating, developing, and stewarding the conditions for seamless interoperability of DOE research infrastructure, with clear value propositions to stakeholders to opt into an IRI ecosystem, will be the next big step. Governance, funding, and resource allocation are beyond the scope of this document: it seeks to provide a high-level view of potential benefits, focus areas, and the working groups whose formation would further define the testbed’s design, activities, and goals.

97 MATHEMATICS AND COMPUTING↗
DOE OSTI2022

Effects-Based Monitoring of Geomagnetically-Induced Current Using a Convolutional Neural Network

Geomagnetically-induced current (GIC) due to space weather can flow in the power grid causing undesirable effects such as transformer overheating, misoperation of protection devices, and potential blackouts. It is therefore important to monitor GIC in the power grid to improve online situational awareness and decision-making of system operators during a geomagnetic disturbance. To avoid the costly installation of GIC monitors at transformers’ neutrals, it is desirable to find correlations between GIC and already-monitored parameters. Hence, this work proposed the use of a convolutional neural network (CNN) to compute GIC amplitudes from learned patterns in the time-series data of transformer even harmonic currents. Using an electromagnetic transient program, GIC injection simulations were performed for a modeled Dominion Energy Virginia (DEV) substation with two 504 MVA, 500/230 kV transformers. Data collected from these offline simulations were used to train the CNN to provide online GIC monitoring. Testing the CNN performance involved using real GIC measurements from published literature and from a physical GIC monitor in the DEV area. Finally, the results showed that the proposed method was able to provide GIC readings with a root mean squared error of 1.56 A/phase (equivalent to an average accuracy of 94%) for these real GIC waveforms.

42 ENGINEERING↗
DOE OSTI2014

Building Simulation Modelers are we big-data ready?

Recent advances in computing and sensor technologies have pushed the amount of data we collect or generate to limits previously unheard of. Sub-minute resolution data from dozens of channels is becoming increasingly common and is expected to increase with the prevalence of non-intrusive load monitoring. Experts are running larger building simulation experiments and are faced with an increasingly complex data set to analyze and derive meaningful insight. This paper focuses on the data management challenges that building modeling experts may face in data collected from a large array of sensors, or generated from running a large number of building energy/performance simulations. The paper highlights the technical difficulties that were encountered and overcome in order to run 3.5 million EnergyPlus simulations on supercomputers and generating over 200 TBs of simulation output. This extreme case involved development of technologies and insights that will be beneficial to modelers in the immediate future. The paper discusses different database technologies (including relational databases, columnar storage, and schema-less Hadoop) in order to contrast the advantages and disadvantages of employing each for storage of EnergyPlus output. Scalability, analysis requirements, and the adaptability of these database technologies are discussed. Additionally, unique attributes of EnergyPlus output are highlighted which make data-entry non-trivial for multiple simulations. Practical experience regarding cost-effective strategies for big-data storage is provided. The paper also discusses network performance issues when transferring large amounts of data across a network to different computing devices. Practical issues involving lag, bandwidth, and methods for synchronizing or transferring logical portions of the data are presented. A cornerstone of big-data is its use for analytics; data is useless unless information can be meaningfully derived from it. In addition to technical aspects of managing big data, the paper details design of experiments in anticipation of large volumes of data. The cost of re-reading output into an analysis program is elaborated and analysis techniques that perform analysis in-situ with the simulations as they are run are discussed. The paper concludes with an example and elaboration of the tipping point where it becomes more expensive to store the output than re-running a set of simulations.

Sanyal, Jibonananda↗
DOE OSTI2011

Large-Scale Continuous Subgraph Queries on Streams

Graph pattern matching involves finding exact or approximate matches for a query subgraph in a larger graph. It has been studied extensively and has strong applications in domains such as computer vision, computational biology, social networks, security and finance. The problem of exact graph pattern matching is often described in terms of subgraph isomorphism which is NP-complete. The exponential growth in streaming data from online social networks, news and video streams and the continual need for situational awareness motivates a solution for finding patterns in streaming updates. This is also the prime driver for the real-time analytics market. Development of incremental algorithms for graph pattern matching on streaming inputs to a continually evolving graph is a nascent area of research. Some of the challenges associated with this problem are the same as found in continuous query (CQ) evaluation on streaming databases. This paper reviews some of the representative work from the exhaustively researched field of CQ systems and identifies important semantics, constraints and architectural features that are also appropriate for HPC systems performing real-time graph analytics. For each of these features we present a brief discussion of the challenge encountered in the database realm, the approach to the solution and state their relevance in a high-performance, streaming graph processing framework.

99 GENERAL AND MISCELLANEOUS↗
DOE OSTI2024

Inclusive reactions from finite Minkowski spacetime correlation functions

The need to determine scattering amplitudes of few-hadron systems for arbitrary kinematics expands a broad set of subfields of modern-day nuclear and hadronic physics. In this work, we expand upon previous explorations on the use of real-time methods, like quantum computing or tensor networks, to determine few-body scattering amplitudes. Such calculations must be performed in a finite Minkowski spacetime, where scattering amplitudes are not well defined. Our previous work presented a conjecture of a systematically improvable estimator for scattering amplitudes constructed from finite-volume correlation functions. Here we provide further evidence that the prescription works for larger kinematic regions than previously explored as well as a broader class of scattering amplitudes. Finally, we devise a new method for estimating the order of magnitude of the error associated with finite time separations needed for such calculations. In units of the lightest mass of the theory, we find that to constrain amplitudes using real-time methods within O ( 10 % ) , the spacetime volumes must satisfy m L ∼ O ( 10 – 10 2 ) ) and m T ∼ O ( 10 2 – 10 4 ) . Published by the American Physical Society 2024

73 NUCLEAR PHYSICS AND RADIATION PHYSICS↗
DOE OSTI2022

Hybrid Quantum-Classical Neural Networks

Deep learning is one of the most successful and far-reaching strategies used in machine learning today. However, the scale and utility of neural networks is still greatly limited by the current hardware used to train them. These concerns have become increasingly pressing as conventional computers are soon expected to approach the physical limitations that will slow their performance improvements in the near future. For these reasons, scientists have begun to explore alternative computing platforms, like quantum computers, for training neural networks. In recent years, variational quantum circuits have emerged as one of the most successful approaches to quantum deep learning on noisy intermediate scale quantum devices. We propose a hybrid quantum-classical neural network architecture where each neuron is a variational quantum circuit. We empirically analyze the performance of this hybrid neural network on a series of binary classification data sets using a simulated IBM universal quantum computer and a state-of-the-art IBM universal quantum computer. On the simulated hardware, we observe that the hybrid neural network achieves around 10% higher classification accuracy and 20% better minimization of the cost function than an individual variational quantum circuit. On the quantum hardware, we observe that each model only performs well when the qubit and gate count is sufficiently small.

Arthur, Davis↗
DOE OSTI2024

A Deep Learning Based Framework to Identify Undocumented Orphaned Oil and Gas Wells from Historical Maps: A Case Study for California and Oklahoma

Undocumented Orphaned Wells (UOWs) are wells without an operator that have limited or no documentation with regulatory authorities. An estimated 310,000 to 800,000 UOWs exist in the United States (US), whose locations are largely unknown. These wells can potentially leak methane and other volatile organic compounds to the atmosphere, and contaminate groundwater. In this study, we developed a novel framework utilizing a state-of-the-art computer vision neural network model to identify the precise locations of potential UOWs. The U-Net model is trained to detect oil and gas well symbols in georeferenced historical topographic maps, and potential UOWs are identified as symbols that are further than 100 m from any documented well. A custom tool was developed to rapidly validate the potential UOW locations. We applied this framework to four counties in California and Oklahoma, leading to the discovery of 1301 potential UOWs across >40,000 km 2 . We confirmed the presence of 29 UOWs from satellite images and 15 UOWs from magnetic surveys in the field with a spatial accuracy on the order of 10 m. This framework can be scaled to identify potential UOWs across the US since the historical maps are available for the entire nation.

54 ENVIRONMENTAL SCIENCES↗
DOE OSTI2024

Phase Identification in Synchrotron X-ray Diffraction Patterns of Ti–6Al–4V Using Computer Vision and Deep Learning

X-ray diffraction patterns contain information about the atomistic structure and microstructure (defect population) of materials, extracting detailed information from diffraction patterns is complex, demanding and relies on prior knowledge. Here, we hypothesize that deep-learning techniques can help to perform an effective and accurate analysis with high throughput rates. To demonstrate this concept, we applied a novel deep learning framework to determine the evolution of the β-phase volume fraction in a Ti–6Al–4V alloy during heat-treatment from video sequences of 2D diffraction patterns recorded in transmission and with highly monochromatic radiation in a synchrotron beamline. In particular, we studied the impact of network design on prediction reliability and computational performance. Networks of different architectures were trained using 3008 experimental 2D patterns. A well-tuned model was found to reproduce the phase fractions of another experimental data set, consisting of 1100 diffraction patterns, with a mean-square error as small as 2.6 x 10 -4 . The average prediction error of β-phase volume fraction was within 1.6 x 10 -2 (in each diffraction pattern) of the values obtained by conventional methods. Our work demonstrates that convolutional neural networks can evaluate high energy X-ray diffraction patterns with a remarkable level of reliability. Furthermore, it demonstrates the significance of network design on the reliability of predictions and computational performance. The most complex models do not necessarily result in highest accuracy and may even fail to learn from the data.

36 MATERIALS SCIENCE↗
DOE OSTI2015

Genetic algorithm based task reordering to improve the performance of batch scheduled massively parallel scientific applications

The growth in size of networked high performance computers along with novel accelerator-based node architectures has further emphasized the importance of communication efficiency in high performance computing. The world's largest high performance computers are usually operated as shared user facilities due to the costs of acquisition and operation. Applications are scheduled for execution in a shared environment and are placed on nodes that are not necessarily contiguous on the interconnect. Furthermore, the placement of tasks on the nodes allocated by the scheduler is sub-optimal, leading to performance loss and variability. Here, we investigate the impact of task placement on the performance of two massively parallel application codes on the Titan supercomputer, a turbulent combustion flow solver (S3D) and a molecular dynamics code (LAMMPS). Benchmark studies show a significant deviation from ideal weak scaling and variability in performance. The inter-task communication distance was determined to be one of the significant contributors to the performance degradation and variability. A genetic algorithm-based parallel optimization technique was used to optimize the task ordering. This technique provides an improved placement of the tasks on the nodes, taking into account the application's communication topology and the system interconnect topology. As a result, application benchmarks after task reordering through genetic algorithm show a significant improvement in performance and reduction in variability, therefore enabling the applications to achieve better time to solution and scalability on Titan during production.

97 MATHEMATICS AND COMPUTING↗
DOE OSTI2023

Automated reaction kinetics and network exploration (Arkane): A statistical mechanics, thermodynamics, transition state theory, and master equation software

The open-source statistical mechanics software described here, Arkane–Automated Reaction Kinetics and Network Exploration–facilitates computations of thermodynamic properties of chemical species, high-pressure limit reaction rate coefficients, and pressure-dependent rate coefficient over multi-well molecular potential energy surfaces (PES) including the effects of collisional energy transfer on phenomenological kinetics. Arkane can use estimates to fill in information for molecules or reactions where quantum chemistry information is missing. The software solves the internal energy master equation for complex unimolecular reaction systems. Inputs to the software include converged electronic structure computations performed by the user using a variety of supported software packages (Gaussian, Molpro, Orca, TeraChem, Q-Chem, Psi4). The software outputs high-pressure limit rate coefficients and pressure-dependent phenomenological rate coefficients, as well as computed thermodynamic properties (enthalpy, entropy, and constant pressure heat capacity) with added energy corrections. Some of the key features of Arkane include treatment of 1D, 2D or ND hindered internal rotation modes, treatment of free internal rotation modes, quantum tunneling effect consideration, transition state theory (TST) and Rice-Ramsperger-Kassel-Marcus (RRKM) rate coefficient computations, master equation solution with four implemented methods, inverse-Laplace transform of high-pressure limit rate coefficients into the energy domain, energy corrections based on bond-additivity or isodesmic reactions, automated and efficient PES exploration, and PES sensitivity analysis. The present work describes the design of Arkane, how it should be used, and refers to the theory that it employs. Arkane is distributed via the RMG-Py software suite (https://github.com/ReactionMechanismGenerator/RMG-Py).

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2024

Shortest path network interdiction with asymmetric uncertainty

Abstract This paper considers an extension of the shortest path network interdiction problem that incorporates robustness to account for parameter uncertainty. The shortest path interdiction problem is a game of two players with conflicting agendas and capabilities: an evader, who traverses the arcs of a network from a source node to a sink node using a path of shortest length, and an interdictor, who maximizes the length of the evader's shortest path by interdicting arcs on the network. It is usually assumed that the parameters defining the network are known exactly by both players. We consider the situation where the evader assumes the nominal parameter values while the interdictor uses robust optimization techniques to account for parameter uncertainty or sensor degradation. We formulate this problem as a nonlinear mixed‐integer semi‐infinite bilevel program and show that it can be converted into a mixed‐integer linear program with a second order cone constraint. We use random geometric networks and transportation networks to perform computational studies and demonstrate the unique decision strategies that our variant produces. Solving the shortest path interdiction problem with asymmetric uncertainty protects the interdictor from investing in a strategy that hinges on key interdictions performing as promised. It also provides an alternate strategy that mitigates the risk of these worst‐case possibilities.

Punla‐Green, She'ifa Z.↗
DOE OSTI2021

A two-equation soot-in-flamelet modeling approach applied under Spray A conditions

Soot production (including formation and oxidation) is studied in the transient, high-pressure and turbulent n-dodecane Spray A flames from the Engine Combustion Network (ECN) using computational fluid dynamics (CFD) simulations. A two-equation soot-in-flamelet modeling approach is applied within the framework of the Unsteady Flamelet Progress Variable (UFPV) model and results are validated against experimental data. Equations for soot mass fraction and soot number density derived in the mixture fraction space are solved in the context of detailed flamelet calculations. Source terms for the different steps in the soot chemistry are tabulated and incorporated in the flamelet manifold. For the reference condition, the modeling approach based on the tabulated flamelet manifold reduces the computational cost of a CFD calculation by approximately 40 times compared to a non-tabulated well-mixed (WM) modeling approach. The soot-in-flamelet approach is then extended to study the effect of ambient oxygen concentration, ambient mixture composition and ambient temperature on soot production. Results show that the modeling approach is able to capture the experimental trends for the soot volume fraction (SVF) with good quantitative agreement, especially in the soot ramp-up region.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2021

Adversarial sampling of unknown and high-dimensional conditional distributions

Many engineering problems require the prediction of realization-to-realization variability or a refined description of modeled quantities. In that case, it is necessary to sample elements from unknown high-dimensional spaces with possibly millions of degrees of freedom. While there exist methods able to sample elements from probability density functions (PDF) with known shapes, several approximations need to be made when the distribution is unknown. In this paper the sampling method, as well as the inference of the underlying distribution, are both handled with a data-driven method known as generative adversarial networks (GAN), which trains two competing neural networks to produce a network that can effectively generate samples from the training set distribution. In practice, it is often necessary to draw samples from conditional distributions. When the conditional variables are continuous, only one (if any) data point corresponding to a particular value of a conditioning variable may be available, which is not sufficient to estimate the conditional distribution. This work handles this problem using an a priori estimation of the conditional moments of a PDF. Herein, two approaches, stochastic estimation, and an external neural network are compared for computing these moments; however, any preferred method can be used. The algorithm is demonstrated in the case of the deconvolution of a filtered turbulent flow field. It is shown that all the versions of the proposed algorithm effectively sample the target conditional distribution with minimal impact on the quality of the samples compared to state-of-the-art methods. Additionally, the procedure can be used as a metric for the diversity of samples generated by a conditional GAN (cGAN) conditioned with continuous variables.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2021

Graphene Electric Field Sensor Enables Single Shot Label-Free Imaging of Bioelectric Potentials

The measurement of electrical activity across systems of excitable cells underlies current progress in neuroscience, cardiac pharmacology, and neurotechnology. However, bioelectricity spans orders of magnitude in intensity, space, and time, posing substantial technological challenges. The development of methods permitting network-scale recordings with high spatial resolution remains key to studies of electrogenic cells, emergent networks, and bioelectric computation. Here, for this work, we demonstrate single-shot and label-free imaging of extracellular potentials with high resolution across a wide field-of-view. The critically coupled waveguide-amplified graphene electric field (CAGE) sensor leverages the field-sensitive optical transitions in graphene to convert electric potentials into the optical regime. As a proof-of-concept, we use the CAGE sensor to detect native electrical activity from cardiac action potentials with tens-of-microns resolution, simultaneously map the propagation of these potentials at tissue-scale, and monitor their modification by pharmacological agents. This platform is robust, scalable, and compatible with existing microscopy techniques for multimodal correlative imaging.

47 OTHER INSTRUMENTATION↗
DOE OSTI2024

Controlled Spalling of 4H Silicon Carbide with Investigated Spin Coherence for Quantum Engineering Integration

We detail scientific and engineering advances which enable the controlled spalling and layer transfer of single crystal 4H silicon carbide (4H-SiC) from bulk substrates. 4HSiC’s properties, including high thermal conductivity and a wide bandgap, make it an ideal semiconductor for power electronics. Moreover, 4H-SiC is an excellent host of solid-state atomic defect qubits for quantum computing and quantum networking. Because 4H-SiC substrates are expensive (due to long growth times and limited yield), techniques for removal and transfer of bulk-quality films are desirable for substrate reuse and integration of the separated films. In this work, we utilize updated approaches for stressor layer thickness control and spalling crack initiation to demonstrate controlled spalling of 4H-SiC, the highest fracture toughness crystal spalled to date. We achieve coherent spin control of neutral divacancy (VV 0 ) qubit ensembles and measure a quasi-bulk spin T 2 of 79.7 μs in the spalled films.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2015

Parallel scalability of Hartree–Fock calculations

Quantum chemistry is increasingly performed using large cluster computers consisting of multiple interconnected nodes. For a fixed molecular problem, the efficiency of a calculation usually decreases as more nodes are used, due to the cost of communication between the nodes. This paper empirically investigates the parallel scalability of Hartree–Fock calculations. The construction of the Fock matrix and the density matrix calculation are analyzed separately. For the former, we use a parallelization of Fock matrix construction based on a static partitioning of work followed by a work stealing phase. For the latter, we use density matrix purification from the linear scaling methods literature, but without using sparsity. When using large numbers of nodes for moderately sized problems, density matrix computations are network-bandwidth bound, making purification methods potentially faster than eigendecomposition methods.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2016

Accelerating rejection-based simulation of biochemical reactions with bounded acceptance probability

Stochastic simulation of large biochemical reaction networks is often computationally expensive due to the disparate reaction rates and high variability of population of chemical species. An approach to accelerate the simulation is to allow multiple reaction firings before performing update by assuming that reaction propensities are changing of a negligible amount during a time interval. Species with small population in the firings of fast reactions significantly affect both performance and accuracy of this simulation approach. It is even worse when these small population species are involved in a large number of reactions. We present in this paper a new approximate algorithm to cope with this problem. It is based on bounding the acceptance probability of a reaction selected by the exact rejection-based simulation algorithm, which employs propensity bounds of reactions and the rejection-based mechanism to select next reaction firings. The reaction is ensured to be selected to fire with an acceptance rate greater than a predefined probability in which the selection becomes exact if the probability is set to one. Our new algorithm improves the computational cost for selecting the next reaction firing and reduces the updating the propensities of reactions.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2012

LiHe{sup +} IN THE EARLY UNIVERSE: A FULL ASSESSMENT OF ITS REACTION NETWORK AND FINAL ABUNDANCES

We present the results of quantum calculations based on entirely ab initio methods for a variety of molecular processes and chemical reactions involving the LiHe{sup +} ionic polar molecule. With the aid of these calculations, we derive accurate reaction rates and fitting expressions valid over a range of gas temperatures representative of the typical conditions of the pregalactic gas. With the help of a full chemical network, we then compute the evolution of the abundance of LiHe{sup +} as function of redshift in the early universe. Finally, we compare the relative abundance of LiHe{sup +} with that of other polar cations formed in the same redshift interval.

79 ASTRONOMY AND ASTROPHYSICS↗