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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 1,693 records · Page 94

Memristors for the Curious Outsiders

We present both an overview and a perspective of recent experimental advances and new methods to performing computation using memristors. A memristor is a 2-terminal passive component with a dynamic resistance depending on an internal parameter. We provide an brief historical introduction, as well as an overview over the physical mechanism that lead to memristive behavior. This work is meant to guide nonpractitioners in the field of memristive circuits and their connection to machine learning and neural computation.

97 MATHEMATICS AND COMPUTING↗

Constructing a logical, regular axis topology from an irregular topology

Constructing a logical regular topology from an irregular topology including, for each axial dimension and recursively, for each compute node in a subcommunicator until returning to a first node: adding to a logical line of the axial dimension a neighbor specified in a nearest neighbor list; calling the added compute node; determining, by the called node, whether any neighbor in the node's nearest neighbor list is available to add to the logical line; if a neighbor in the called compute node's nearest neighbor list is available to add to the logical line, adding, by the called compute node to the logical line, any neighbor in the called compute node's nearest neighbor list for the axial dimension not already added to the logical line; and, if no neighbor in the called compute node's nearest neighbor list is available to add to the logical line, returning to the calling compute node.

97 MATHEMATICS AND COMPUTING↗

Constructing a logical, regular axis topology from an irregular topology

Constructing a logical regular topology from an irregular topology including, for each axial dimension and recursively, for each compute node in a subcommunicator until returning to a first node: adding to a logical line of the axial dimension a neighbor specified in a nearest neighbor list; calling the added compute node; determining, by the called node, whether any neighbor in the node's nearest neighbor list is available to add to the logical line; if a neighbor in the called compute node's nearest neighbor list is available to add to the logical line, adding, by the called compute node to the logical line, any neighbor in the called compute node's nearest neighbor list for the axial dimension not already added to the logical line; and, if no neighbor in the called compute node's nearest neighbor list is available to add to the logical line, returning to the calling compute node.

97 MATHEMATICS AND COMPUTING↗

Los Alamos works on a biologically realistic computer network

Brain neuroscientists and computer scientists call this field neuromimetic computing—building computers inspired by how the cerebral cortex of the brain works. Its cortical processes rely on billions of small biological “switches,” called neurons. To learn, they store and process information. Using an approach called neural networks, researchers are developing computers that simulate neurons and their interconnections. Then computers can learn about their surroundings, interpret data, and make predictions based on it. In practice, however, researchers attempting to simulate neural processing at anything close to the scale and complexity of the brain’s cortical circuits have been stymied by limitations on computer memory and computational power. All that has changed with the new Trinity supercomputer at Los Alamos, which became fully operational in mid-2017. Trinity has unique capabilities designed for the stockpile stewardship mission, which includes highly complex nuclear simulations that have replaced the testing of nuclear weapons. All this capability means Trinity allows a fundamentally different approach to large-scale cortical simulations, enabling an unprecedented leap in the ability to model neural processing. To test that capability on a limited-scale problem, computer scientists and neuroscientists at Los Alamos created a “sparse prediction machine” that runs on a neural network on Trinity. A sparse prediction machine is designed to work like the brain: researchers expose it to data—in this case, various videos of a car driving down a road—without labeling the data in any way. Then the program sorts through that data frame by frame, focuses on the important information, and develops a prediction about the car’s motion. With Trinity’s power, the Los Alamos team simulates the way a brain handles information in its neurons but uses the fewest neurons at any given moment to explain the information at hand. That’s the “sparse” part, and it makes the brain very efficient—and, hopefully, a computer more efficient, too.

97 MATHEMATICS AND COMPUTING↗

The Evolution of Artificial Intelligence

Artificial intelligence is playing a significant role in defining new research methods that bring us to resolution or discovery more quickly than ever before. Yet decades ago, computers mainly helped us with calculations, storing and editing information. Today, Argonne is using or developing many of these technologies as AI extends to new branches of science and technology, sprouting new buds that represent various facets of human function and cognition — from learning to language processing to visual recognition. Read the story here www.anl.gov/article/welcome-to-the-machine ENIAC footage provided by the Computer History Museum.

97 MATHEMATICS AND COMPUTING↗

Using IBM-Q to Study and Visualize the Ground State Properties of the Su-Schrieffer-Heeger Model

Quantum computing takes advantage of quantum mechanical properties such as superposition and entanglement in order to perform calculations that are too intensive for a classical computer. Richard Feynmann came up with the idea of quantum computers in 1982, where it was only theoretically motivated until the creation of Shor’s algorithm. This algorithm involves the factorization of large numbers, which in turn makes it possible to break encryption keys. Quantum computers would be capable of using Shor’s algorithm to crack encryptions at a significantly faster speed than a classical computer, which provided the motivation to start developing quantum computers to run Shor’s algorithm and discover other uses. In the present day, companies such as Google, Microsoft, D-Wave Systems, Rigetti Computing, and IBM are building quantum computers using different techniques and racing to achieve quantum supremacy. The purpose of quantum computing is to perform calculations that are too difficult to be executed on classical computers. But before we are able to use these computers, we must first prove that they are able to use quantum mechanics that will in turn be used to perform the calculations. As a proof of principle we use algorithms that can be done classically and compare those results to that of the quantum computer. In theory, if the quantum computer works for small qubit systems, larger qubit systems can be implemented and run on quantum computers.

97 MATHEMATICS AND COMPUTING↗

"Science First" - the best path to quantum supremacy

The potential of quantum computing seems limitless. It promises faster internet searches, lightning-quick financial data analysis, shorter commutes, more effective cancer drugs, revolutionary new materials, and much more. New work at Los Alamos National Laboratory is finding ways to develop algorithms that get the most out of today’s very limited quantum computers.

97 MATHEMATICS AND COMPUTING↗

Computational Science at the National Laboratory of the Rockies

Computational methods underpin advancing the science and engineering of energy technologies and developing a knowledge base to optimize energy systems. NLR's Computational Science Center (CSC) proudly focuses on providing the service of computing, advancing the science of computing, and enabling DOE missions.

97 MATHEMATICS AND COMPUTING↗

Numerically Solving the Heat Equation

This lecture was presented at the 2017 LANL Parallel Computing Summer Research lecture and it describes the heat equation.

97 MATHEMATICS AND COMPUTING↗

Physics constrained unsupervised deep learning for rapid, high resolution scanning coherent diffraction reconstruction

By circumventing the resolution limitations of optics, coherent diffractive imaging (CDI) and ptychography are making their way into scientific fields ranging from X-ray imaging to astronomy. Yet, the need for time consuming iterative phase recovery hampers real-time imaging. While supervised deep learning strategies have increased reconstruction speed, they sacrifice image quality. Furthermore, these methods’ demand for extensive labeled training data is experimentally burdensome. Here, we propose an unsupervised physics-informed neural network reconstruction method, PtychoPINN, that retains the factor of 100-to-1000 speedup of deep learning-based reconstruction while improving reconstruction quality by combining the diffraction forward map with real-space constraints from overlapping measurements. In particular, PtychoPINN gains a factor of 4 in linear resolution and an 8 dB improvement in PSNR while also accruing improvements in generalizability and robustness. This blend of performance and computational efficiency offers exciting prospects for high-resolution real-time imaging in high-throughput environments such as X-ray free electron lasers (XFELs) and diffraction-limited light sources.

97 MATHEMATICS AND COMPUTING↗

Reliability model derivation of a fault-tolerant, dual, spare-switching, digital computer system

A computer based reliability projection aid, tailored specifically for application in the design of fault-tolerant computer systems, is described. Its more pronounced characteristics include the facility for modeling systems with two distinct operational modes, measuring the effect of both permanent and transient faults, and calculating conditional system coverage factors. The underlying conceptual principles, mathematical models, and computer program implementation are presented.

Source record↗

End-to-End Optimization for Battery Materials and Molecules by Combining Graph Neural Networks and Reinforcement Learning

The National Renewable Energy Laboratory (NREL), together with the Colorado School of Mines (CSM) and Colorado State University (CSU), has developed a machine learning-enhanced approach to the design of new battery materials. Currently, such materials are designed in part via numerous expensive high-fidelity computational simulations that predict the performance of a given composition. Even with computational screening tools, the vast landscape of possible molecular or crystal structures exceeds current and future computational capacity. Improving the efficiency by which new materials can be optimized will therefore disrupt the cost, risk, and time required to bring new energy solutions to the marketplace. Predicting the properties of an organic molecule or periodic crystalline material given its structure has grown increasingly common. These approaches leverage large-scale computational and experimental databases and ML approaches such as graph neural networks. The inverse design problem of finding a material that possesses desired properties is substantially more challenging, since enumerating all valid material structures is not feasible. In this project, we leveraged recent success in reinforcement learning to efficiently navigate this high-dimensional search space. Just as algorithms can find the optimal chess moves from nearly limitless options, we train an approach to evolve a simple starting structure into a complex structure that possess the desired properties. Our solution has been demonstrated by applying it to two related design application tasks for short- and long-term energy storage, respectively: (1) the design of solid-state ion conductors and (2) the design of organic redox-active materials. The project has resulted an open-source software library for material design, documented examples of applying the library to both organic and inorganic material optimization, and peer-reviewed publications detailing the data, computational models, and resulting candidate materials.

25 ENERGY STORAGE↗

Demystifying Cyberattacks: Potential for Securing Energy Systems With Explainable AI : Preprint

Modernization of energy systems has led to in- creased interactions among multiple critical infrastructures and diverse stakeholders making the challenge of operational decision making more complex and at times beyond cognitive capabilities of human operators. The state-of-the-art machine learning and deep learning approaches show promise of supporting users with complex decision-making challenges, such as those occurring in our rapidly transforming cyber-physical energy systems. However, successful adoption of data-driven decision support technology for critical infrastructure will be dependent on the ability of these technologies to be trustworthy and contextually interpretable. In this paper, we investigate the feasibility of implementing XAI for interpretable detection of cyberattacks in the energy system. Leveraging a proof-of-concept simulation use case of detection of a data falsification attack on a photovoltaic system using XGBoost algorithm, we demonstrate how Local Interpretable Model-Agnostic Explanations (LIME), a flavor XAI approach, can help provide contextual and actionable interpretation of cyberattack detection.

artificial intelligence↗

Similarity solution for a two-phase one-dimensional Stefan problem with a convective boundary condition and a mushy zone model

A two-phase solidification process for a one-dimensional semi-infinite material is considered. It is assumed that it is ensued from a constant bulk temperature present in the vicinity of the fixed boundary, which it is modelled through a convective condition (Robin condition). The interface between the two phases is idealized as a mushy region and it is represented following the model of Solomon, Wilson, and Alexiades. An exact similarity solution is obtained when a restriction on data is verified, and it is analysed the relation between the problem considered here and the problem with a temperature condition at the fixed boundary. Moreover, it is proved that the solution to the problem with the convective boundary condition converges to the solution to a problem with a temperature condition when the heat transfer coefficient at the fixed boundary goes to infinity, and it is given an estimation of the difference between these two solutions. Results in this article complete and improve the ones obtained in Tarzia (Comput Appl Math 9:201–211, 1990).

97 MATHEMATICS AND COMPUTING↗

A Beginner's Guide to Power and Energy Measurement and Estimation for Computing and Machine Learning

Concerns about the environmental footprint of machine learning are increasing. While studies of energy use and emissions of ML models are a growing subfield, most ML researchers and developers still do not incorporate energy measurement as part of their work practices. While measuring energy is a crucial step towards reducing carbon footprint, it is also not straightforward. This paper introduces the main considerations necessary for making sound use of energy measurement tools and interpreting energy estimates, including the use of at-the-wall versus on-device measurements, sampling strategies and best practices, common sources of error, and proxy measures. It also contains practical tips and real-world scenarios that illustrate how these considerations come into play. It concludes with a call to action for improving the state of the art of measurement methods and standards for facilitating robust comparisons between diverse hardware and software environments.

32 ENERGY CONSERVATION, CONSUMPTION, AND UTILIZATI↗

Frost formation on an airfoil: A mathematical model 1

A computer model to predict the frost formation process on a flat plate was developed for application to most environmental conditions under which frost occurs. The model was analytically based on a generalized frost thermal conductivity expression, on frost density and thickness rate equations, and on modified heat and mass transfer coefficients designed to fit the available experimental data. The broad experimental ranges reflected by the extremes in ambient humidities, wall temperatures, and convective flow properties in the various publications which were examined served to severely test the flexibility of the model. An efficient numerical integration scheme was developed to solve for the frost surface temperature, density, and thickness under the changing environmental conditions. The comparison of results with experimental data was very encouraging.

Dietenberger, M.↗