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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 55 records · Page 3
All sourcesNASA NTRSDOE OSTI
DOE OSTI2022

Nonvolatile Memories in Spiking Neural Network Architectures: Current and Emerging Trends

A sustainable computing scenario demands more energy-efficient processors. Neuromorphic systems mimic biological functions by employing spiking neural networks for achieving brain-like efficiency, speed, adaptability, and intelligence. Current trends in neuromorphic technologies address the challenges of investigating novel materials, systems, and architectures for enabling high-integration and extreme low-power brain-inspired computing. This review collects the most recent trends in exploiting the physical properties of nonvolatile memory technologies for implementing efficient in-memory and in-device computing with spike-based neuromorphic architectures.

42 ENGINEERING↗
DOE OSTI2026

PDE-constrained high-order mesh optimization

Here, we present a novel framework for PDE-constrained r-adaptivity of high-order meshes. The proposed method formulates mesh movement as an optimization problem, with an objective function defined as a convex combination of a mesh quality metric and a measure of the accuracy of the PDE solution obtained via finite element discretization. The proposed formulation achieves optimized, well-defined high-order meshes by integrating mesh quality control, PDE solution accuracy, and robust gradient regularization. We adopt the Target-Matrix Optimization Paradigm to control geometric properties across the mesh, independent of the PDE of interest. To incorporate the accuracy of the PDE solution, we introduce error measures that control the finite element discretization error. The implicit dependence of these error measures on the mesh nodal positions is accurately captured by adjoint sensitivity analysis. Additionally, a convolution-based gradient regularization strategy is used to ensure stable and effective adaptation of high-order meshes. We demonstrate that the proposed framework can improve mesh quality and reduce the error by up to 10 times for the solution of Poisson and linear elasto-static problems. The approach is general with respect to the dimensionality, the order of the mesh, the types of mesh elements, and can be applied to any PDE that admits well-defined adjoint operators.

Computer science↗
DOE OSTI2023

FIND: A Synthetic weather generator to control drought Frequency, Intensity, and Duration

Water systems worldwide are experiencing climate change-induced shifts in drought properties like frequency, intensity, and duration, affecting water security and reliability. To develop and test effective drought preparedness plans, researchers often use synthetic weather generators to create hydrological scenarios that explore drought variability beyond historical records. Existing weather generators typically allow users to adjust streamflow statistics like percentiles or temporal correlation but do not directly control drought properties of frequency, intensity, and duration. To fill this gap, we propose FIND (Frequency, INtensity, and Duration) synthetic weather generator. FIND incorporates a standardized drought index to directly and in dependently control drought frequency, intensity, and duration in generated streamflow time series while preserving observed hydrological variability. Use cases for FIND include i) water systems analysis applications that seek to train and test drought strategies under historical and plausible future drought conditions, and ii) bottom-up vulnerability studies relating system vulnerability outcomes to specific changes in drought properties of frequency, intensity, and duration. Here, we demonstrate FIND’s versatility through three experiments: replicating historically observed drought properties, generating streamflow scenarios for multiple sites preserving correlation between their drought conditions, and generating a set of scenarios with direct and independent changes in drought properties. FIND source code is openly available for applications beyond the scope of this paper.

42 ENGINEERING↗
DOE OSTI2023

Machine learning for modern power distribution systems: Progress and perspectives

The application of machine learning (ML) to power and energy systems (PES) is being researched at an astounding rate, resulting in a significant number of recent additions to the literature. As the infrastructure of electric power systems evolves, so does interest in deploying ML techniques to PES. However, despite growing interest, the limited number of reported real-world applications suggests that the gap between research and practice is yet to be fully bridged. To help highlight areas where this gap could be narrowed, this article discusses the challenges and opportunities in developing and adapting ML techniques for modern electric power systems, with a particular focus on power distribution systems. These systems play a crucial role in transforming the electric power sector and accommodating emerging distributed technologies to mitigate the impacts of climate change and accelerate the transition to a sustainable energy future. The objective of this article is not to provide an exhaustive overview of the state-of-the-art in the literature, but rather to make the topic accessible to readers with an engineering or computer science background and an interest in the field of ML for PES, thereby encouraging cross-disciplinary research in this rapidly developing field. To this end, the article discusses the ways in which ML can contribute to addressing the evolving operational challenges facing power distribution systems and identifies relevant application areas that exemplify the potential for ML to make near-term contributions. At the same time, key considerations for the practical implementation of ML in power distribution systems are discussed, along with suggestions for several potential future directions.

Marković, Marija (ORCID:0000000247839837)↗
DOE OSTI2021

Editorial: Quantum Information and Quantum Computing for Chemical Systems

Quantum computing has emerged as an exciting inter-disciplinary research topic that cuts across the traditional fields of physics, computer science, and engineering. It is a revolutionary model of computation that has offered new insights into methods for modeling and simulation of chemical systems. Applications of quantum computing to chemistry have demonstrated rapid progress on both theoretical and experimental fronts. Past theoretical efforts have shown how to adapt quantum computation to a variety of problems including electronic structure and molecular dynamics. In addition, the development of quantum algorithms for quantum chemistry has been stimulated by the greater availability of more capable quantum computing devices. Advances in the number and quality of qubits continues to enable remarkable proof-of-concept demonstrations working towards a milestone of quantum computational advantage.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2023

An finite element analysis surrogate model with boundary oriented graph embedding approach for rapid design

Abstract In this work, we present a boundary oriented graph embedding (BOGE) approach for the graph neural network to assist in rapid design and digital prototyping. The cantilever beam problem has been solved as an example to validate its potential of providing physical field results and optimized designs using only 10 ms. Providing shortcuts for both boundary elements and local neighbor elements, the BOGE approach can embed unstructured mesh elements into the graph and performs an efficient regression on large-scale triangular-mesh-based finite element analysis (FEA) results, which cannot be realized by other machine-learning-based surrogate methods. It has the potential to serve as a surrogate model for other boundary value problems. Focusing on the cantilever beam problem, the BOGE approach with 3-layer DeepGCN model achieves the regression with mean square error (MSE) of 0.011 706 (2.41% mean absolute percentage error) for stress field prediction and 0.002 735 MSE (with 1.58% elements having error larger than 0.01) for topological optimization. The overall concept of the BOGE approach paves the way for a general and efficient deep-learning-based FEA simulator that will benefit both industry and Computer Aided Design (CAD) design-related areas.

42 ENGINEERING↗
DOE OSTI2022

Systemic racial disparities in funding rates at the National Science Foundation

Concerns about systemic racism at academic and research institutions have increased over the past decade. Here, we investigate data from the National Science Foundation (NSF), a major funder of research in the United States, and find evidence for pervasive racial disparities. In particular, white principal investigators (PIs) are consistently funded at higher rates than most non-white PIs. Funding rates for white PIs have also been increasing relative to annual overall rates with time. Moreover, disparities occur across all disciplinary directorates within the NSF and are greater for research proposals. The distributions of average external review scores also exhibit systematic offsets based on PI race. Similar patterns have been described in other research funding bodies, suggesting that racial disparities are widespread. The prevalence and persistence of these racial disparities in funding have cascading impacts that perpetuate a cumulative advantage to white PIs across all of science, technology, engineering, and mathematics.

99 GENERAL AND MISCELLANEOUS↗
DOE OSTI2023

DevOps Pragmatic Practices and Potential Perils in Scientific Software Development

The DevOps movement, which aims to accelerate the continuous delivery of high-quality software, has taken a leading role in reshaping the software industry. Likewise, there is growing interest in applying DevOps tools and practices in the domains of computational science and engineering (CSE) to meet the ever-growing demand for scalable simulation and analysis. Translating insights from industry to research computing, however, remains an ongoing challenge; DevOps for science and engineering demands adaptation and innovation in those tools and practices. There is a need to better understand the challenges faced by DevOps practitioners in CSE contexts in bridging this divide. To that end, we conducted a participatory action research study to collect and analyze the experiences of DevOps practitioners at a major US national laboratory through the use of storytelling techniques. We share lessons learned and present opportunities for future investigation into DevOps practice in the CSE domain.

97 MATHEMATICS AND COMPUTING↗
DOE OSTI2020

Better together: Elements of successful scientific software development in a distributed collaborative community

Many scientific disciplines rely on computational methods for data analysis, model generation, and prediction. Implementing these methods is often accomplished by researchers with domain expertise but without formal training in software engineering or computer science. This arrangement has led to underappreciation of sustainability and maintainability of scientific software tools developed in academic environments. Some software tools have avoided this fate, including the scientific library Rosetta. We use this software and its community as a case study to show how modern software development can be accomplished successfully, irrespective of subject area. Rosetta is one of the largest software suites for macromolecular modeling, with 3.1 million lines of code and many state-of-the-art applications. Since the mid 1990s, the software has been developed collaboratively by the RosettaCommons, a community of academics from over 60 institutions worldwide with diverse backgrounds including chemistry, biology, physiology, physics, engineering, mathematics, and computer science. Developing this software suite has provided us with more than two decades of experience in how to effectively develop advanced scientific software in a global community with hundreds of contributors. Here we illustrate the functioning of this development community by addressing technical aspects (like version control, testing, and maintenance), community-building strategies, diversity efforts, software dissemination, and user support. We demonstrate how modern computational research can thrive in a distributed collaborative community. The practices described here are independent of subject area and can be readily adopted by other software development communities

97 MATHEMATICS AND COMPUTING↗
DOE OSTI2021

A simple and practical process modeling methodology for pressure swing adsorption

Although many dynamic models exist for the design and simulation of pressure swing adsorption (PSA) processes, these models involve the solution of a complex system of coupled partial differential equations. Process engineers need a simple, practical, and yet robust short-cut model that helps decide whether to implement a PSA system in a process flowsheet. This work presents a “virtual” moving bed modeling methodology that considers only mass and energy balances and adsorption isotherms to describe the cyclic steady state behavior of PSA systems. Similar to tray efficiencies in distillation calculations, adsorption efficiencies are further introduced to account for system “non-ideality.” Finally, a lab-scale air separation system is used to illustrate the application of this modeling methodology.

42 ENGINEERING↗
DOE OSTI2023

Bayesian, Multifidelity Operator Learning for Complex Engineering Systems–A Position Paper

Abstract Deep learning has significantly improved the state-of-the-art in computer vision and natural language processing, and holds great potential to design effective tools for predicting and simulating complex engineering systems. In particular, scientific machine learning seeks to apply the power of deep learning to scientific and engineering tasks, with operator learning (OL) emerging as a particularly effective tool. OL can approximate nonlinear operators arising in complex engineering systems, making it useful for simulating, designing, and controlling those systems. In this position paper, we provide a comprehensive overview of OL, including its potential applications to complex engineering domains. We cover three variations of OL approaches: deterministic OL for modeling nonautonomous systems, OL with uncertainty quantification (UQ) capabilities, and multifidelity OL. For each variation, we discuss drawbacks and potential applications to engineering, in addition to providing a detailed explanation. We also highlight how multifidelity OL approaches with UQ capabilities can be used to design, optimize, and control engineering systems. Finally, we outline some potential challenges for OL within the engineering domain.

Computer Science↗
DOE OSTI2020

Training Efforts in the Exascale Computing Project

This article delineates the training activities carried out under the auspices of the U.S. Department of Energy’s (DOE) Exascale Computing Project (ECP). While some of these activities are specific to members of ECP, others can be beneficial to the community at large. Additionally, we report on training opportunities and resources that the broad Computer Science and Engineering (CS&E) community can tap into; we seek to increase awareness about these resources, which we expect to go beyond ECP’s scope and life cycle.

97 MATHEMATICS AND COMPUTING↗
DOE OSTI2021

Differentiating densities on smooth manifolds

Lebesgue integration of derivatives of strongly-oscillatory functions is a recurring challenge in computational science and engineering. Integration by parts is an effective remedy for huge computational costs associated with Monte Carlo integration schemes. In case of Lebesgue integrals over a smooth manifold, however, integration by parts gives rise to a derivative of the density implied by charts describing the domain manifold. This paper focuses on the computation of that derivative, which we call the density gradient function, on general smooth manifolds. We analytically derive formulas for the density gradient and present examples of manifolds determined by popular differential equation-driven systems. Furthermore, we highlight the significance of the density gradient by demonstrating a numerical example of Monte Carlo integration involving oscillatory integrands.

97 MATHEMATICS AND COMPUTING↗