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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 253 records · Page 14
All sourcesNASA NTRSDOE OSTI
DOE OSTI2019

Enhancing materials property prediction by leveraging computational and experimental data using deep transfer learning

Abstract The current predictive modeling techniques applied to Density Functional Theory (DFT) computations have helped accelerate the process of materials discovery by providing significantly faster methods to scan materials candidates, thereby reducing the search space for future DFT computations and experiments. However, in addition to prediction error against DFT-computed properties, such predictive models also inherit the DFT-computation discrepancies against experimentally measured properties. To address this challenge, we demonstrate that using deep transfer learning, existing large DFT-computational data sets (such as the Open Quantum Materials Database (OQMD)) can be leveraged together with other smaller DFT-computed data sets as well as available experimental observations to build robust prediction models. We build a highly accurate model for predicting formation energy of materials from their compositions; using an experimental data set of $$1,643$$ 1 , 643 observations, the proposed approach yields a mean absolute error (MAE) of $$0.07$$ 0.07 eV/atom, which is significantly better than existing machine learning (ML) prediction modeling based on DFT computations and is comparable to the MAE of DFT-computation itself.

36 MATERIALS SCIENCE↗
NASA NTRS1980

Evolution of a standard microprocessor-based space computer

An existing in inventory computer hardware/software package (B-1 RFS/ECM) was repackaged and applied to multiple missile/space programs. Concurrent with the application efforts, low risk modifications were made to the computer from program to program to take advantage of newer, advanced technology and to meet increasingly more demanding requirements (computational and memory capabilities, longer life, and fault tolerant autonomy). It is concluded that microprocessors hold promise in a number of critical areas for future space computer applications. However, the benefits of the DoD VHSIC Program are required and the old proliferation problem must be revised.

Fernandez, M.↗
DOE OSTI2019

Quantum Computing and Cryptography: Analysis, Risks, and Recommendations for Decisionmakers

Some influential American policymakers, scholars, and analysts are extremely concerned with the effects that quantum computing will have on national security. Similar to the way space technology was viewed in the context of the US-Soviet rivalry in the Cold War, they view scientific advancement in quantum computing as a race with significant national security consequences and a part of the emerging US-China rivalry. It is claimed that the winner of this race will be able to thwart all the cryptographic efforts of the loser and gain unfettered access to any state secret of the losing government. Additionally, it is suggested that the winner will be able to protect their secrets with a higher level of security than contemporary cryptography guarantees at the moment. This paper argues that these three claims are considerably overstated, and that policymakers and scholars should shift focus to a different national security problem that quantum computing will create. Maintaining the long-term security of secret information secured by contemporary cryptographic protections, which will fail against an attack by a future quantum computer, is the predominant challenge needing attention. This paper takes a technically-informed approach to this issue. It first lays out the national security problems that are envisioned in much of the current discourse surrounding quantum computing. Then, it will assess the technical advantages that quantum computers will have over classical computers in the field of cryptography. Next, it will provide an explanation of the specific ways that the technical realities of quantum computing are inconsistent with the predominant areas of concern. Following, it will highlight the more pressing national security problem posed by quantum computing that the public discussion has, for the most part, missed. The piece will conclude with recommendations for how to mitigate this issue.

97 MATHEMATICS AND COMPUTING↗
NASA NTRS1985

Computational fluid dynamics at NASA Ames and the numerical aerodynamic simulation program

Computers are playing an increasingly important role in the field of aerodynamics such as that they now serve as a major complement to wind tunnels in aerospace research and development. Factors pacing advances in computational aerodynamics are identified, including the amount of computational power required to take the next major step in the discipline. The four main areas of computational aerodynamics research at NASA Ames Research Center which are directed toward extending the state of the art are identified and discussed. Example results obtained from approximate forms of the governing equations are presented and discussed, both in the context of levels of computer power required and the degree to which they either further the frontiers of research or apply to programs of practical importance. Finally, the Numerical Aerodynamic Simulation Program--with its 1988 target of achieving a sustained computational rate of 1 billion floating-point operations per second--is discussed in terms of its goals, status, and its projected effect on the future of computational aerodynamics.

Peterson, V. L.↗
DOE OSTI2021

Benchmarking Quantum Chemistry Computations with Variational, Imaginary Time Evolution, and Krylov Space Solver Algorithms

Quantum chemistry is a key application area for noisy-intermediate scale quantum (NISQ) devices, and therefore serves as an important benchmark for current and future quantum computer performance. Previous benchmarks in this field have focused on variational methods for computing ground and excited states of various molecules, including a benchmarking suite focused on the performance of computing ground states for alkali-hydrides under an array of error mitigation methods. State-of-the-art methods to reach chemical accuracy in hybrid quantum-classical electronic structure calculations of alkali hydride molecules on NISQ devices from IBM are outlined here. Here it is demonstrated how to extend the reach of variational eigensolvers with symmetry preserving Ansätze. Next, it is outlined how to use quantum imaginary time evolution and Lanczos as a complementary method to variational techniques, highlighting the advantages of each approach. Finally, a new error mitigation method is demonstrated which uses systematic error cancellation via hidden inverse gate constructions, improving the performance of typical variational algorithms. These results show that electronic structure calculations have advanced rapidly, to routine chemical accuracy for simple molecules, from their inception on quantum computers a few short years ago, and they point to further rapid progress to larger molecules as the power of NISQ devices grows.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2025

Quantum computing universal thermalization dynamics in a (2 + 1)D Lattice Gauge Theory

Simulating non-equilibrium phenomena in strongly-interacting quantum many-body systems, including thermalization, is a promising application of near-term and future quantum computation. By performing experiments on a digital quantum computer consisting of fully-connected optically-controlled trapped ions, we study the role of entanglement in the thermalization dynamics of a Z 2 lattice gauge theory in 2+1 spacetime dimensions. Using randomized-measurement protocols, we efficiently learn a classical approximation of non-equilibrium states that yields the gap-ratio distribution and the spectral form factor of the entanglement Hamiltonian. These observables exhibit universal early-time signals for quantum chaos, a prerequisite for thermalization. Our work, therefore, establishes quantum computers as robust tools for studying universal features of thermalization in complex many-body systems, including in gauge theories.

97 MATHEMATICS AND COMPUTING↗
DOE OSTI2022

Charaterization of Emerging Computing Architectures for Dynamic Simulation of Future Power Grids with Large-Scale Power Electronics

The increasing penetration of power electronics in power grids significantly raises the computing requirements in a real-time (and/or fast) simulation of the power grid. The real-time simulation is an enabler for evaluating controllers, protection systems, new equipment, and twinning. In this paper, emerging computing architectures such as tensor processing units (TPU), neural/neuromorphic processing units (NPU), and quantum processing units (QPU) are introduced and characterized for the real-time (and/or fast) simulation of power electronics-dominated power grids. The metrics and the process to characterize emerging computing architectures to perform real-time (and/or fast) simulations of future power grids with power electronics are discussed. Three of the emerging computing units are characterized based on these metrics and the process developed. This characterization will enable identification and comparison of emerging computing architectures that can perform real-time (and/or fast) simulation of future power grids.

Choi, Jongchan↗
NASA NTRS1983

A perspective of theoretical and applied computational fluid dynamics

The present effectiveness and future promise of computational fluid dynamics (CFD) are discussed. The CFD ideal of computer-designed flight vehicles and the progress that has been made toward its achievement, expressed in terms of primary and secondary pacing items, are also addressed. The primary pacing items listed by Chapman - grid generation, turbulence modeling, solution methodology development, and mainframe computer methods and architecture - are modified and reviewed. Important secondary pacing items in CFD development are also examined: algorithm development, complex geometry definition, and predata and postata processing. In addition, user requirements placed on CFD computer codes are defined and some problems associated with the dissemination of CFD technology are identified.

Kutler, P.↗
NASA NTRS1996

Computational Intelligence and Its Impact on Future High-Performance Engineering Systems

This document contains presentations from the joint UVA/NASA Workshop on Computational Intelligence held at the Virginia Consortium of Engineering and Science Universities, Hampton, Virginia, June 27-28, 1995. The presentations addressed activities in the areas of fuzzy logic, neural networks, and evolutionary computations. Workshop attendees represented NASA, the National Science Foundation, the Department of Energy, National Institute of Standards and Technology (NIST), the Jet Propulsion Laboratory, industry, and academia. The workshop objectives were to assess the state of technology in the Computational intelligence area and to provide guidelines for future research.

Noor, Ahmed K.↗
DOE OSTI2017

Extension of the Advanced Test Reactor Operating Envelope Via Enhanced Reactor Physics Validation Techniques

The Korea Atomic Energy Research Institute is currently in the process of qualifying a low-enriched-uranium fuel element design for the new Ki-Jang Research Reactor (KJRR). As part of this effort, a prototype KJRR fuel element was irradiated in this paper for several operating cycles in the northeast flux trap of the Advanced Test Reactor (ATR) at the Idaho National Laboratory. The KJRR fuel element contained a very large quantity of fissile material (618 g 235 U) in comparison with historical ATR experiment standards (<1 g 235 U), and its presence in the ATR flux trap was expected to create a neutronic configuration that would be well outside of the approved validation envelope for the reactor physics analysis methods used to support ATR operations. Accordingly, it was necessary to conduct an extensive set of new low-power physics measurements in the ATR Critical Facility (ATRC), a companion facility to the ATR, located in an immediately adjacent building and sharing the same fuel storage canal. The new measurements included fission power distributions, reactivity, and measurements related to the calibration of the in-core online instrumentation. The effort was focused on the objective of expanding the validation envelope for the computational reactor physics tools used to support ATR operations and safety analysis to include the planned KJRR irradiation in the ATR and similar experiments that are anticipated in the future. The computational and experimental results have demonstrated that the neutronic behavior of the KJRR fuel element in the ATRC is well understood in terms of its general effects on ATRC core reactivity and fission power distributions and its effects on the calibration of the ATR Lobe Power Calculation and Indication System, as well as in terms of its own internal fission rate distribution and total fission power per unit ATRC core power. Finally, taken as a whole, these results have significantly extended the ATR physics validation envelope, thereby enabling an entire new class of irradiation experiments.

22 GENERAL STUDIES OF NUCLEAR REACTORS↗
DOE OSTI2017

Validation of High-Fidelity Reactor Physics Models for Support of the KJRR Experimental Campaign in the Advanced Test Reactor

The Korea Atomic Energy Research Institute is currently in the process of qualifying a Low-Enriched Uranium fuel element design for the new Ki-Jang Research Reactor (KJRR). As part of this effort, a prototype KJRR fuel element was irradiated for several operating cycles in the Northeast Flux Trap of the Advanced Test Reactor (ATR) at the Idaho National Laboratory. The KJRR fuel element contained a very large quantity of fissile material (618g 235U) in comparison with historical ATR experiment standards (<1g 235U), and its presence in the ATR flux trap was expected to create a neutronic configuration that would be well outside of the approved validation envelope for the reactor physics analysis methods used to support ATR operations. Accordingly it was necessary, prior to high-power irradiation of the KJRR fuel element in the ATR, to conduct an extensive set of new low-power physics measurements with the KJRR fuel element installed in the ATR Critical Facility (ATRC), a companion facility to the ATR that is located in an immediately adjacent building, sharing the same fuel handling and storage canal. The new measurements had the objective of expanding the validation envelope for the computational reactor physics tools used to support ATR operations and safety analysis to include the planned KJRR irradiation in the ATR and similar experiments that are anticipated in the future. The computational and experimental results demonstrated that the neutronic behavior of the KJRR fuel element in the ATRC is well-understood, both in terms of its general effects on core excess reactivity and fission power distributions, its effects on the calibration of the core lobe power measurement system, as well as in terms of its own internal fission rate distribution and total fission power per unit ATRC core power. Taken as a whole, these results have significantly extended the ATR physics validation envelope, thereby enabling an entire new class of irradiation experiments.

22 GENERAL STUDIES OF NUCLEAR REACTORS↗
DOE OSTI2021

Whisper Use of Nuclear Data Covariances [Slides]

Whisper is statistical analysis code using sensitivity/uncertainty-based methods to determine baseline upper subcritical limit (USL) for nuclear criticality safety. Features of Whisper 1.1 include: GLLS method implemented to compute adjusted covariance based on current benchmark suite (1,100+ ICSBEP models), BLO “low-fidelity” covariance data used (44 energy groups), adjusted covariance is pre-computed and saved, and adjusted cross sections are NOT computed. Potential future efforts include: an extension to include angular distributions in benchmark selection and in GLLS adjustment, a move toward more modern covariance data (ENDF/B-VIII.0) and different group structure, and compute and store adjusted cross sections (trivial).

73 NUCLEAR PHYSICS AND RADIATION PHYSICS↗
DOE OSTI2019

Establishment of computational biology in Greece and Cyprus: Past, present, and future

We review the establishment of computational biology in Greece and Cyprus from its inception to date and issue recommendations for future development. We compare output to other countries of similar geography, economy, and size—based on publication counts recorded in the literature—and predict future growth based on those counts as well as national priority areas. Our analysis may be pertinent to wider national or regional communities with challenges and opportunities emerging from the rapid expansion of the field and related industries. Our recommendations suggest a 2-fold growth margin for the 2 countries, as a realistic expectation for further expansion of the field and the development of a credible roadmap of national priorities, both in terms of research and infrastructure funding.

59 BASIC BIOLOGICAL SCIENCES↗
DOE OSTI2017

Basic Energy Sciences Roundtable: Opportunities for Quantum Computing in Chemical and Materials Sciences

Fundamental transformations in the basic logic of computing are few and far between. Since the invention of digital computers in the early 1940s, the logic underlying computation has remained the same, even as computing hardware evolved from vacuum tubes to silicon transistors. With the advent of quantum computation, a fundamental transformation is near. Quantum computation is based on a different type of logic: rather than being in one of the two states of a classical bit, a quantum bit or qubit can be in a superposition of two states simultaneously. Operations and measurements on these qubits obey the constraints of quantum mechanics. It is now understood that quantum computers have great power in principle to go beyond classical computers, but that not every application is well suited to implementation on quantum computers. For reasons explained in more detail in the Introduction, scientific problems in chemical and materials sciences are uniquely suited to take advantage of quantum computing in the relatively near future. Indeed, quantum computing offers the best hope to solve many of the most important and difficult problems in this field. For example, quantum materials, such as superconductors and complex magnetic materials, show novel kinds of ordered phases that are natural from the point of view of quantum mechanics but difficult to access via computation on classical computers. Quantum sensors based on solid materials are already widely used but could be greatly improved with insight from quantum computations, as could materials for information technologies. Quantum chemical dynamics is another example of a problem that is intrinsically well suited to studies on quantum computers. Applications of quantum chemical dynamics include catalysis, artificial photosynthesis, and other industrially important processes. Quantum computers exist in the laboratory and are beginning to exceed 50 qubits, which is roughly the size beyond which their behavior cannot be predicted or emulated on present-day classical supercomputers. While a quantum computer of 50 qubits is almost certainly not powerful enough to tackle the major scientific challenges in chemical and materials sciences, some of these major challenges start to become accessible with a few hundred qubits if error rates can be kept small. This roundtable was convened to ask how emerging quantum computers can be applied to major scientific problems in chemical and materials sciences, in light of Basic Energy Sciences’s leading role in these fields and the Department of Energy’s leading role in high-performance scientific computation more generally. The main outcome of the roundtable was a consensus that there are scientific problems of great importance on which emerging quantum computers have the potential for disruptive impact, and where comparable progress is unlikely to occur by other means.

36 MATERIALS SCIENCE↗
NASA NTRS1984

Impact of computers on aerodynamics research and development

Factors motivating the development of computational aerodynamics as a discipline are traced back to the limitations of the tools available to the aerodynamicist before the development of digital computers. Governing equations in exact and approximate forms are discussed together with approaches to their numerical solution. Example results obtained from the successively refined forms of the equations are presented and discussed, both in the context of levels of computer power required and the degree of the effect that their solution has on aerodynamic research and development. Factors pacing advances in computational aerodynamics are identified, including the amount of computational power required to take the next major step in the discipline. Finally, the Numerical Aerodynamic Simulation (NAS) Program - with its 1987 target of achieving a sustained computational rate of 1 billion floating-point operations per second operating on a memory of 240 million words - is briefly discussed in terms of its projected effect on the future of computational aerodynamics.

Peterson, V. L.↗
NASA NTRS2001

The Need for Optical Means as an Alternative for Electronic Computing

An increasing demand for faster computers is rapidly growing to encounter the fast growing rate of Internet, space communication, and robotic industry. Unfortunately, the Very Large Scale Integration technology is approaching its fundamental limits beyond which the device will be unreliable. Optical interconnections and optical integrated circuits are strongly believed to provide the way out of the extreme limitations imposed on the growth of speed and complexity of nowadays computations by conventional electronics. This paper demonstrates two ultra-fast, all-optical logic gates and a high-density storage medium, which are essential components in building the future optical computer.

Adbeldayem, Hossin↗
DOE OSTI2023

Experiences Readying Applications for Exascale

The advent of Exascale computing invites an assessment of existing best practices for developing application readiness on the world's largest supercomputers. This work details observations from the last four years in preparing scientific applications to run on the Oak Ridge Leadership Computing Facility's (OLCF) Frontier system. This paper addresses a range of topics in software including programmability, tuning, and portability considerations that are key to moving applications from existing systems to future installations. A set of representative workloads provides case studies for general system and software testing. We evaluate the use of early access systems for development across several generations of hardware. Finally, we discuss how best practices were identified and disseminated to the community through a wide range of activities including user-guides and trainings. We conclude with recommendations for ensuring application readiness on future leadership computing systems.

exascale↗