SEARCH · Search NASA

Results for “algorithm complexity analysis”

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.

SourceResearch connectionFrom yearThrough year

Quote a phrase for an exact phrase match. Source license links do not imply unrestricted reuse.

At least 361 records · Page 20

All sources NASA NTRS DOE OSTI

DOE OSTI2025

A Review of Quantum Computing Technologies in Power System Optimization

As modern power grids increasingly integrate variable renewable generation, distributed energy resources, and energy storage systems, classical optimization techniques are facing unprecedented challenges. This review examines the emerging application of quantum computing to overcome these challenges in power system optimization, including optimal power flow (OPF), unit commitment (UC), economic dispatch (ED), and intelligent switching and topology optimization (IS-TO). Recent research has introduced various quantum methodologies—such as gate-based, annealing-based, variational algorithms, and quantum-inspired algorithms—to address the combinatorial complexity inherent in grid reconfiguration and energy management. The review summaries the quantum algorithms, quantum devices and the power system test cases, highlighting hybrid quantum–classical strategies that leverage the complementary strengths of both paradigms. Some quantum advantages have been observed, including theoretical speedup, accurate simulation results, scalable qubit usage, efficient QUBO mapping. In particular, the review emphasizes the importance of integrating quantum optimization techniques with classical control frameworks, these hybrid approaches demonstrate the potential to improve real-time grid management and operational reliability. A significant portion of the analysis is devoted to the practical limitations of current quantum devices. Present-day quantum hardware, operating in the noisy intermediate-scale quantum (NISQ) era, remains highly sensitive to noise and limited in qubit connectivity, which constrains the scale and accuracy of implemented algorithms. The review delves into specific challenges such as the need for qubit-efficient encoding techniques and error mitigation strategies that are critical for handling real-world grid optimization problems. In addition, the work draws attention to the performance discrepancies between theoretical quantum speedups and experimental validations, underscoring the importance of rigorous benchmark studies using representative power grid test cases. In summary, this review highlights both the promise and limitations of quantum computing for power system optimization. It provides a comprehensive overview of the state-of-the-art technologies, categorizes recent advancements in algorithm design, and discusses practical considerations for implementation, and serves as an informative resource on current research. Future research directions include developing robust hybrid frameworks, advancing qubit-efficient formulations, and scaling up experimental demonstrations to confirm the theoretical advantages of quantum methods in large-scale power system operations.

24 POWER TRANSMISSION AND DISTRIBUTION↗

DOE OSTI2023

Evaluation of global teleconnections in CMIP6 climate projections using complex networks

In climatological research, the evaluation of climate models is one of the central research subjects. As an expression of large-scale dynamical processes, global teleconnections play a major role in interannual to decadal climate variability. Their realistic representation is an indispensable requirement for the simulation of climate change, both natural and anthropogenic. Therefore, the evaluation of global teleconnections is of utmost importance when assessing the physical plausibility of climate projections. We present an application of the graph-theoretical analysis tool δ-MAPS, which constructs complex networks on the basis of spatio-temporal gridded data sets, here sea surface temperature and geopotential height at 500 hPa. Complex networks complement more traditional methods in the analysis of climate variability, like the classification of circulation regimes or empirical orthogonal functions, assuming a new non-linear perspective. While doing so, a number of technical tools and metrics, borrowed from different fields of data science, are implemented into the δ-MAPS framework in order to overcome specific challenges posed by our target problem. Those are trend empirical orthogonal functions (EOFs), distance correlation and distance multicorrelation, and the structural similarity index. δ-MAPS is a two-stage algorithm. In the first place, it assembles grid cells with highly coherent temporal evolution into so-called domains. In a second step, the teleconnections between the domains are inferred by means of the non-linear distance correlation. We construct 2 unipartite and 1 bipartite network for 22 historical CMIP6 climate projections and 2 century-long coupled reanalyses (CERA-20C and 20CRv3). Potential non-stationarity is taken into account by the use of moving time windows. The networks derived from projection data are compared to those from reanalyses. Our results indicate that no single climate projection outperforms all others in every aspect of the evaluation. But there are indeed models which tend to perform better/worse in many aspects. Differences in model performance are generally low within the geopotential height unipartite networks but higher in sea surface temperature and most pronounced in the bipartite network representing the interaction between ocean and atmosphere.

58 GEOSCIENCES↗

DOE OSTI2025

Universal Nuclear Accident Dosimeter

The Lawrence Livermore National Laboratory (LLNL) Universal Nuclear Accident Dosimetry (UNAD) project is a four-year initiative aimed at advancing nuclear accident dosimetry methods. This article presents an overview of the research, key findings, and the progress made throughout the project. The primary goals included a background into the history of nuclear accident dosimetry, consolidating current dosimetry techniques within the NNSA/DOE complex, fostering collaboration among subject matter experts, and exploring novel technologies for potential implementation. The technical focus centered on investigating new and novel technologies, instrumentation methods, and analysis methods to develop recommendations for a potential nuclear accident dosimeter (NAD) to be universally deployed through the DOE complex. A multilaboratory and multinational Usergroup was established, conducting periodic meetings to facilitate knowledge exchange. The UNAD team has participated in two international nuclear accident dosimetry intercomparison exercises and one characterization exercise, where the existing LLNL NAD and a prototype alanine electron paramagnetic dosimeter NAD were deployed. Ongoing improvements are being made to the prototype NAD based on results from the exercises, laboratory studies, and collaboration with other laboratories. A machine learning algorithm to optimize the geometry and conversion factors of the current LLNL NAD is being implemented, and the resulting design will be tested in the next exercise. In conclusion, key lessons learned and future directions for the project are discussed.

Electron paramagnetic resonance spectroscopy↗

DOE OSTI2024

Fail-Safe Logic Design Strategies Within Modern FPGA Architectures

Fail-safe computing refers to computing systems that revert to a non-operational safe state when a fault occurs. In this paper, we investigate a circuit level technique as mitigation for single event upsets (SEUs) and fault injection attacks on field programmable gate arrays (FPGAs), and analyze the effectiveness of the technique as a fail-safe monitor for an encryption algorithm. The propagation of fault effects through FPGA primitives including lookup tables (LUTs) and programmable interconnect points (PIPs) is assessed within an FPGA architecture created using an open source tool, and validated using fault injection experiments on an FPGA. The analysis reveals additional vulnerabilities exist within reconfigurable architectures over those in equivalent fail-safe application specific integrated circuit (ASIC), thus requiring a more elaborate network of redundant circuits and checking logic. The configuration memory bits (CMBs), which configure routing and designate logic functions within the LUTs of the FPGA, add complexity to fail-safe design strategies by introducing additional fault conditions and fault propagation paths. A resource-efficient fail-safe circuit design technique called DEsign for Fail-safe in reCONfigurable systems (DEFCON) is proposed. The benefits and limitations associated with DEFCON are described in the context of fault injection experiments carried out as simulations and in FPGA hardware.

Bhakta, Priya A. [Univ. of New Mexico, Albuquerque↗

DOE OSTI2022

Distributed Hierarchical Contour Trees

Contour trees are a significant tool for data analysis as they capture both local and global variation. However, their utility has been limited by scalability, in particular for distributed computation and storage. We report a distributed data structure for storing the contour tree of a data set distributed on a cluster, based on a fan-in hierarchy, and an algorithm for computing it based on the boundary tree that represents only the superarcs of a contour tree that involve contours that cross boundaries between blocks. This allows us to limit the communication cost for contour tree computation to the complexity of the block boundaries rather than of the entire data set.

Carr, Hamish A↗

DOE OSTI2025

Tactical Analysis for Calculating Contextual Risk at Boundaries: Summary of Laboratory Directed Research & Development Effort

The Tactical Analysis for Calculating Contextual Risk at Boundaries (TACCRAB) tool is an innovative digital twin (DT) platform and automated risk algorithm designed to transform operational decision-making in structured screening environments, with an initial focus on Southern Border Land Ports of Entry (POEs). The invention provides integration points for advanced artificial intelligence, predictive modeling, and real-time data analysis to produce a comprehensive risk management tool that enables proactive, data-informed security strategies. The core inventive features of TACCRAB center on its unique risk algorithm, which dynamically calculates contextual risk by synthesizing historical data, near real-time streaming data from the checkpoints themselves, and AI-generated predictions. Unlike traditional risk assessment methods, TACCRAB utilizes a DT to provide comprehensive operational insights, allowing stakeholders to visualize, simulate, and optimize checkpoint configurations with unprecedented speed and contextual awareness. TACCRAB's key innovation lies in its ability to combine multiple complex inputs - including technology detection probabilities, resource availability, screening pathway characteristics, and threat actor behavioral patterns - into a unified risk calculation and update these inputs based on changing operational and environmental conditions. By leveraging a DT that continuously updates and learns from linked data, TACCRAB can suggest adaptive mitigation strategies that minimize risk while maintaining operational efficiency. Particularly novel is the platform's approach to decision support, which goes beyond static risk assessment. The DT provides dynamic metrics such as wait times, resource allocation effectiveness, and potential emerging threat scenarios, enabling users to view sophisticated, relevant what-if simulations and optimize checkpoint operations in near real-time. The system's architecture allows for generalized application across different screening environments, such as secure facilities, ports of entry, and soft targets, making it a versatile tool for security and operational management. The invention distinguishes itself through its comprehensive integration of predictive modeling, AI-driven pattern discovery, and user-friendly interface design. By combining these elements, TACCRAB transforms complex risk data into actionable insights, supporting decision-makers at various organizational levels - from booth agents making split-second screening decisions to checkpoint managers optimizing the day's resource allocation to strategic planners managing long-term investments.

45 MILITARY TECHNOLOGY, WEAPONRY, AND NATIONAL DEF↗

DOE OSTI2017

Clean Energy Innovation Ecosystems Discovery - Measuring Innovation Through Data Analytics (MIDAS)

As part of the Mission Innovation rollout at the Paris COP 21, 20 countries announced to double their R&D budgets over 5 years to accelerate lab-to-market clean energy innovations. These innovations must address technical urgency and navigate complex institutional, social and financial environments. To inform budget and program development, policymakers need to understand existing clean energy innovation ecosystems (IE) and their characteristics at the local, state, and regional levels within the US. Researchers at ORNL have implemented a ground-breaking application of natural language processing, link analysis, and other computational techniques to transform text and numerical data into metrics on clean energy innovation activity and geography. The 'Measuring Innovation through Data Analytics' (MIDAS) application uses data to determine where clean energy innovation ecosystems exist and the underlying scoring algorithm "ranks" the strength of the ecosystem for several clean energy technologies. The selection of the data sources is driven by the fact that a clean energy IE can be identified as an intersection of nascent clean technology efforts and financing mechanisms and related large companies located in a geographically concentrated area with an enabling environment to encourage commercialization and networking assets to facilitate communication. MIDAS is a machine-assisted methodology that provides the user with a replicable method to rapidly identify, quantify and characterize clean energy innovation ecosystems. This software application and the underlying datasets have the potential to address many important policy questions. The initial broad list of U.S. clean energy ecosystems, with geographic area, technology focus, and list and types of involved organizations can help describe regional tech activities and capabilities. Other potential applications include understanding the effect of private sector investments on ecosystem activity, and trends analysis.

Chinthavali, Supriya↗

DOE OSTI2024

Generation and validation of comprehensive synthetic weather histories using auto-regressive moving-average models

As energy system design moves to more complex methods of optimization including machine learning there is a significant need for more weather data than is available. One method to solve this is using synthetic data models such as the auto-regressive moving-average (ARMA) model which has been frequently utilized to create such data. This paper looks at extending the ARMA algorithm to generate solar components through the use of clearsky detrending, maintaining vector relationships and by leveraging physical relationships. The method for the creation of entirely synthetic weather data files including key weather variables for energy system analysis is presented. Furthermore, a detailed comparison of energy system simulations utilizing both real and synthetic data is made using NREL’s System Advisor Model. Whilst good agreement is made for the solar variables, and other weather variables, ARMA methods often fail to capture the standard deviation and skew of annual weather distributions. Vector-ARMA is shown to maintain correlations between variables and thus generate data sets that perform similarly in energy system design. Here, it is finally shown that the ARMA method fails to preserve day-today correlations in weather variables and thus over-predicts optimal energy storage by 21% for a residential solar application.

42 ENGINEERING↗

DOE OSTI2019

Gradient-Free Construction of Active Subspaces for Dimension Reduction in Complex Models with Applications to Neutronics

Recent developments in the field of reduced-order modeling---and, in particular, active subspace construction---have made it possible to efficiently approximate complex models by constructing low-order response surfaces based upon a small subspace of the original high-dimensional parameter space. These methods rely upon the fact that the response tends to vary more prominently in a few dominant directions defined by linear combinations of the original inputs, allowing for a rotation of the coordinate axis and a consequent transformation of the parameters. In this work, we discuss a gradient-free active subspace algorithm that is feasible for high-dimensional parameter spaces where finite-difference techniques are impractical. This analysis extends the gradient-free algorithm introduced in [A. Lewis, R. Smith, and B. Williams, Comput. Math. Appl., 72 (2016), pp. 1603--1615] in two significant ways: (i) we introduce an initialization algorithm to identify lower-dimensional subspaces of influential directions to seed the gradient-free algorithm for high-dimensional problems, and (ii) we analyze dimension selection criteria to verify the algorithms. Finally, we illustrate the initialized gradient-free active subspace algorithm for a neutronics example implemented with SCALE6.1 for input dimensions up to 7700.

97 MATHEMATICS AND COMPUTING↗

DOE OSTI2019

Workshop Report on Basic Research Needs for Scientific Machine Learning: Core Technologies for Artificial Intelligence

Scientific Machine Learning (SciML) and Artificial Intelligence (AI) will have broad use and transformative effects across the Department of Energy. Accordingly, the January 2018 Basic Research Needs workshop identified six Priority Research Directions (PRDs). The first three PRDs describe foundational research themes that correspond to the need for domain-awareness (PRD #1), interpretability (PRD #2), and robustness (PRD #3). The other three PRDs describe capability research themes and correspond to the three major use cases for massive scientific data analysis (PRD #4), machine learning-enhanced modeling and simulation (PRD #5), and intelligent automation and decision-support for complex systems (PRD #6). The Priority Research Directions provide a sound basis for a coherent, long-term research and development strategy in SciML and AI. Over the last decade, DOE investments in applied mathematics have laid the groundwork for the type of basic research that will underpin key advances in the six PRDs. Such advances will build on the work from leading researchers in optimization, linear algebra, high-performance solvers and algorithms, multiscale modeling and simulation, complex systems research, uncertainty quantification, and the new basic research areas that will emerge from the pursuit of transformative technologies.

97 MATHEMATICS AND COMPUTING↗

DOE OSTI2018

Brochure on Basic Research Needs for Scientific Machine Learning: Core Technologies for Artificial Intelligence [Slides]

97 MATHEMATICS AND COMPUTING↗

DOE OSTI2024

Elevated Temperature Effects on Protein Turnover Dynamics in Arabidopsis thaliana Seedlings Revealed by 15 N-Stable Isotope Labeling and ProteinTurnover Algorithm

Global warming poses a threat to plant survival, impacting growth and agricultural yield. Protein turnover, a critical regulatory mechanism balancing protein synthesis and degradation, is crucial for the cellular response to environmental changes. We investigated the effects of elevated temperature on proteome dynamics in Arabidopsis thaliana seedlings using 15 N-stable isotope labeling and ultra-performance liquid chromatography-high resolution mass spectrometry, coupled with the ProteinTurnover algorithm. Analyzing different cellular fractions from plants grown under 22 °C and 30 °C growth conditions, we found significant changes in the turnover rates of 571 proteins, with a median 1.4-fold increase, indicating accelerated protein dynamics under thermal stress. Notably, soluble root fraction proteins exhibited smaller turnover changes, suggesting tissue-specific adaptations. Significant turnover alterations occurred with redox signaling, stress response, protein folding, secondary metabolism, and photorespiration, indicating complex responses enhancing plant thermal resilience. Conversely, proteins involved in carbohydrate metabolism and mitochondrial ATP synthesis showed minimal changes, highlighting their stability. This analysis highlights the intricate balance between proteome stability and adaptability, advancing our understanding of plant responses to heat stress and supporting the development of improved thermotolerant crops.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

DOE OSTI2023

Structural characterization of an intrinsically disordered protein complex using integrated small-angle neutron scattering and computing

Characterizing structural ensembles of intrinsically disordered proteins (IDPs) and intrinsically disordered regions (IDRs) of proteins is essential for studying structure–function relationships. Due to the different neutron scattering lengths of hydrogen and deuterium, selective labeling and contrast matching in small-angle neutron scattering (SANS) becomes an effective tool to study dynamic structures of disordered systems. However, experimental timescales typically capture measurements averaged over multiple conformations, leaving complex SANS data for disentanglement. We hereby demonstrate an integrated method to elucidate the structural ensemble of a complex formed by two IDRs. We use data from both full contrast and contrast matching with residue-specific deuterium labeling SANS experiments, microsecond all-atom molecular dynamics (MD) simulations with four molecular mechanics force fields, and an autoencoder-based deep learning (DL) algorithm. From our combined approach, we show that selective deuteration provides additional information that helps characterize structural ensembles. We find that among the four force fields, a99SB-disp and CHARMM36m show the strongest agreement with SANS and NMR experiments. In addition, our DL algorithm not only complements conventional structural analysis methods but also successfully differentiates NMR and MD structures which are indistinguishable on the free energy surface. Finally, we present an ensemble that describes experimental SANS and NMR data better than MD ensembles generated by one single force field and reveal three clusters of distinct conformations. Our results demonstrate a new integrated approach for characterizing structural ensembles of IDPs.

59 BASIC BIOLOGICAL SCIENCES↗

DOE OSTI2018

Benchmarking ADMM in Nonconvex NLPs

Here, we study connections between the alternating direction method of multipliers (ADMM), the classical method of multipliers (MM), and progressive hedging (PH). The connections are used to derive benchmark metrics and strategies to monitor and accelerate convergence and to help explain why ADMM and PH are capable of solving complex nonconvex NLPs. Specifically, we observe that ADMM is an inexact version of MM and approaches its performance when multiple coordination steps are performed. In addition, we use the observation that PH is a specialization of ADMM and borrow Lyapunov function and primal-dual feasibility metrics used in ADMM to explain why PH is capable of solving nonconvex NLPs. This analysis also highlights that specialized PH schemes can be derived to tackle a wider range of stochastic programs and even other problem classes. Our exposition is tutorial in nature and seeks to to motivate algorithmic improvements and new decomposition strategies.

42 ENGINEERING↗

DOE OSTI2024

How Accurate Are Simulations and Experiments for the Lattice Energies of Molecular Crystals?

Molecular crystals play a central role in a wide range of scientific fields, including pharmaceuticals and organic semiconductor devices. However, they are challenging systems to model accurately with computational approaches because of a delicate interplay of intermolecular interactions such as hydrogen bonding and Van der Waals dispersion forces. Here, by exploiting recent algorithmic developments, we report the first set of diffusion Monte Carlo lattice energies for all 23 molecular crystals in the popular and widely used X23 dataset. Comparisons with previous state-of-the-art lattice energy predictions (on a subset of the dataset) and a careful analysis of experimental sublimation enthalpies reveals that high-accuracy computational methods are now at least as reliable as (computationally derived) experiments for the lattice energies of molecular crystals. Overall, this work demonstrates the feasibility of high-level explicitly correlated electronic structure methods for broad benchmarking studies in complex condensed phase systems, and signposts a route towards closer agreement between experiment and simulation. Published by the American Physical Society 2024

Physics↗

DOE OSTI2020

Seismology in the Cloud: A New Streaming Workflow

Data-intensive research in seismology is experiencing a recent boom, driven in part by large volumes of available data and advances in the growing field of data science. However, there are significant barriers to processing large data volumes, such as long retrieval times from data repositories, complex data management, and limited computational resources. New tools and platforms have reduced the barriers to entry for scientific cluster computing, including the maturation of the commercial cloud as an accessible instrument for research. Here, we build a customized research cluster in the cloud to test a new workflow for large-scale seismic analysis, in which data are processed as a stream (retrieved on-the-fly and acted upon without storing), with data from the Incorporated Research Institutions for Seismology Data Management Center. We use this workflow to deploy a spectral peak detection algorithm over 5.6 TB of compressed continuous seismic data from 2074 stations of the USArray Transportable Array EarthScope network. Using a 50-node cluster in the cloud, we completed the noise survey in 80 hr, with an average data throughput of 1.7 GB per minute. By varying cluster sizes, we find the scaling of our analysis to be sublinear, due to a combination of algorithmic limitations and data center response times. The cloud-based streaming workflow represents an order-of-magnitude increase in acquisition and processing speed compared to a traditional download-store-process workflow, and offers the additional benefits of employing a flexible, accessible, and widely used computing architecture. It is limited, however, due to its reliance on Internet transfer speeds and data center service capacity, and may not work well for repeated analyses or those for which even higher data throughputs are needed. These research applications will require a new class of cloud-native approaches in which both data and analysis are in the cloud.

58 GEOSCIENCES↗

DOE OSTI2017

NRC technical basis for evaluation of its position on protection against common cause failure in digital systems used in nuclear power plants - 378

Digital technology has advantages over analog systems, including automated monitoring and alerts for standby safety functions, and predictive algorithms to maintain critical safety systems. Additionally, digital technology generally has higher reliability and can be designed to reduce single point vulnerabilities. For these reasons many nuclear plants have applied digital technology to safety and non-safety related applications, including reactor protection system, feedwater and turbine controls, etc. with a corresponding significant improvement in trip reduction. Nonetheless, digital instrumentation and control (I and C) systems also present potential new vulnerabilities that need to be assessed, including potential failures due to increased complexity of digital systems, the introduction of unique failure modes due to software (including software common cause failure (CCF)), and limited operating history of digital systems in nuclear safety related applications compared to analog systems. The fact that software is intangible means that common methods, such as analysis or testing, used for detecting CCF may not be effective when applied to software. Consequently, digital technology is perceived to pose a potential risk from the introduction of undetected systematic faults that could result in CCF. Despite the I and C system upgrades and modifications performed to date, the U.S. Nuclear Regulatory Commission (NRC) and industry stakeholders have identified the need to modernize the regulatory infrastructure to efficiently address risks associated with the use of digital technology for nuclear safety applications and address regulatory uncertainties. The NRC's current position on CCF is guided by the staff requirements memorandum (SRM) on SECY 93-087. The SRM provides specific acceptance criteria for the evaluation of CCF, which the staff implemented in the Branch Technical Position (BTP) 7-19. However, industry stakeholders have proposed using methods to characterize the likelihood of software CCF and eliminate it from further consideration in a defense-in-depth and diversity analysis. The NRC's current position does not consider these alternatives, and thus corresponding acceptance criteria is not currently available. The work discussed in this paper assesses the underlying technical basis associated with CCF, provides technical support for updating the NRC position and considers proposed methods for addressing potential CCF in digital systems while enhancing efficiency, clarity, and confidence. (authors)

22 GENERAL STUDIES OF NUCLEAR REACTORS↗

DOE OSTI2024

DNS of ignition and flame stabilization in a simplified gas turbine premixer

With the increasing need for fuel flexibility, mitigation of auto-ignition (AI) inside gas turbine (GT) premixers becomes crucial. They must be designed to yield a sufficiently homogeneous fuel-air mixture to achieve low emissions while at the same time avoiding the occurrence of AI and subsequent flame stabilization. This challenge requires a detailed understanding of turbulent mixing and chemistry interactions. In the present work, a direct numerical simulation (DNS) of an array of jets in crossflow (JICF), representative of an industrial GT premixer, is reported to shed light on these complex phenomena. It is found that AI kernels form in the aft part of the premixer and coalesce into a flame front that then propagates upstream, mainly through the boundary layer, and successively engulfs the jets. This, therefore, suggests a significant role of the jet array pattern on the flame stabilization. It is noted that AI kernels continue to form independently during the whole time of the simulation. To clarify the contribution of AI and diffusion in the ignition kernels and the main flame, chemical explosive mode analysis (CEMA) is employed jointly with a kernel tracking algorithm. It is found that during the initial formation of the flame, many ignition kernels form in mixtures with low scalar dissipation rate and large contribution from AI mode. As they quickly grow, they merge into a single flame front that becomes increasingly more diffusion-assisted over time, balancing the AI mode. Turbulence is shown to have a significant enhancing effect in lean premixed flames, but further analysis is required to fully characterize it. These findings are relevant for the industrial premixer studied, and also for novel micromix concepts that may be used in the next generation of GT combustion systems.

ADVANCED PROPULSION SYSTEMS↗