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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 1,099 records · Page 61
All sourcesNASA NTRSDOE OSTI
DOE OSTI2026

Shadow molecular dynamics for flexible multipole models

Shadow molecular dynamics provide an efficient and stable atomistic simulation framework for flexible charge models with long-range electrostatic interactions. Shadow molecular dynamics simulations are driven by approximate “shadow” Born–Oppenheimer potentials for which the exact charges and forces are directly accessible without relying on costly (and approximate) iterative solvers. While previous implementations have been limited to atomic monopole charge distributions, we extend this approach to flexible multipole models. We derive detailed expressions for the shadow energy functions, potentials, and force terms, explicitly incorporating monopole–monopole, dipole–monopole, and dipole–dipole interactions. In our formulation, both atomic monopoles and atomic dipoles are treated as extended dynamical variables alongside the propagation of the nuclear degrees of freedom. We demonstrate that introducing the additional dipole degrees of freedom preserves the stability and accuracy previously seen in monopole-only shadow molecular dynamics simulations. In addition, we present a shadow molecular dynamics scheme where the monopole charges are held fixed while the dipoles remain flexible. Our extended shadow dynamics provide a framework for stable, computationally efficient, and versatile molecular dynamics simulations involving long-range interactions between flexible multipoles. This is of particular current interest in combination with machine-learned interatomic potentials, including long-range electrostatic interactions.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2022

Sparsifying priors for Bayesian uncertainty quantification in model discovery

We propose a probabilistic model discovery method for identifying ordinary differential equations governing the dynamics of observed multivariate data. Our method is based on the sparse identification of nonlinear dynamics (SINDy) framework, where models are expressed as sparse linear combinations of pre-specified candidate functions. Promoting parsimony through sparsity leads to interpretable models that generalize to unknown data. Instead of targeting point estimates of the SINDy coefficients, we estimate these coefficients via sparse Bayesian inference. The resulting method, uncertainty quantification SINDy (UQ-SINDy), quantifies not only the uncertainty in the values of the SINDy coefficients due to observation errors and limited data, but also the probability of inclusion of each candidate function in the linear combination. UQ-SINDy promotes robustness against observation noise and limited data, interpretability (in terms of model selection and inclusion probabilities) and generalization capacity for out-of-sample forecast. Sparse inference for UQ-SINDy employs Markov chain Monte Carlo, and we explore two sparsifying priors: the spike and slab prior, and the regularized horseshoe prior. UQ-SINDy is shown to discover accurate models in the presence of noise and with orders-of-magnitude less data than current model discovery methods, thus providing a transformative method for real-world applications which have limited data.

97 MATHEMATICS AND COMPUTING↗
DOE OSTI2024

AI for Materials Design and Discovery Using Atomistic Scale Information [Industrial and Governmental Activities]

The design and discovery of materials with desired functional properties is pivotal to the scientific mission of the United States Department of Energy (US-DOE) [1], which includes within its portfolio several important applications for the national economy and security. Importantly, these applications range from: renewable energy (e.g., solar cells, organic photovoltaics, and organic light-emitting diodes), energy storage (e.g., batteries and supercapacitors), and carbon capture and sequestration, to synthesis of manufacturing of new materials (e.g., drugs, or materials with desired conductivity, thermal stability, and catalytic activity), and nuclear energy (e.g., highly performant nuclear fuels and materials with improved nuclear shielding properties).

97 MATHEMATICS AND COMPUTING↗
DOE OSTI2024

Early Exploration of a Flexible Framework for Efficient Quantum Linear Solvers in Power Systems

The rapid integration of renewable energy resources presents formidable challenges in managing power grids. While advanced computing and machine learning techniques offer some solutions for accelerating grid modeling and simulation, there remain complex problems that classical computers cannot effectively address. Quantum computing, a promising technology, has the potential to fundamentally transform how we manage power systems, especially in scenarios with a higher proportion of renewable energy sources. One critical aspect is solving linear systems of equations, crucial for power system applications like power flow analysis, for which the Harrow-Hassidim-Lloyd (HHL) algorithm is a well-known quantum solution. However, HHL quantum circuits often exhibit excessive depth, making them impractical for current Noisy-Intermediate-Scale-Quantum (NISQ) devices. In this paper, we introduce a versatile framework, powered by NWQSim, that bridges the gap between power system applications and quantum linear solvers available in Qiskit. This framework empowers researchers to efficiently explore power system applications using quantum linear solvers. Through innovative gate fusion strategies, reduced circuit depth, and GPU acceleration, our simulator significantly enhances resource efficiency. Power flow case studies have demonstrated up to a eight-fold speedup compared to Qiskit Aer, all while maintaining comparable levels of accuracy.

quantum computing, Harrow-Hassidim-Lloyd, high-per↗
DOE OSTI2021

bnl/pub-Maffettone_2020_08

The application of the XCA package as first demonstrated in aXiv:2008.00283. ABSTRACT: The discovery of new structural and functional materials is driven by phase identification, often using X-ray diffraction (XRD). Automation has accelerated the rate of XRD measurements, greatly outpacing XRD analysis techniques that remain manual, time consuming, error prone, and impossible to scale. With the advent of autonomous robotic scientists or self-driving labs, contemporary techniques prohibit the integration of XRD. Here, we describe a computer program for the autonomous characterization of XRD data, driven by artificial intelligence (AI), for the discovery of new materials. Starting from structural databases, we train an ensemble model using a physically accurate synthetic dataset, which output probabilistic classifications --- rather than absolutes --- to overcome the overconfidence in traditional neural networks. This AI agent behaves as a companion to the researcher, improving accuracy and offering unprecedented time savings, and is demonstrated on a diverse set of organic and inorganic materials challenges. This innovation is directly applicable to inverse design approaches, robotic discovery systems, and can be immediately considered for other forms of characterization such as spectroscopy and the pair distribution function.

Maffettone, PhillipM [Brookhaven National Lab. (BN↗
DOE OSTI2021

MindSynchro

This report presents the developments and results of MindSynchro project as part of DOE OE FOA 1861. DOE and Pacific Northwest National Laboratory (PNNL) have made available to FOA awardees datasets containing years of real historical data recorded from various phasor measurement units (PMUs) which are installed in three large US interconnections: Texas (IC A), Western (IC B), and Eastern (IC C). The main goal of the project, which was successfully achieved, was to develop methods for detection and identification of events which are relevant for power grid operation. Tasks performed for achieving the project goals included data exploration and pre-processing, the development and application of physics-based features, data analysis and labeling based on unsupervised learning approaches, training and testing of DSSL models for classification of events which are relevant for power grid operation, and deployment of solutions to cloud environments. The methods developed in the project can potentially provide relevant benefits to power grid asset owners/operators in general in terms of situational awareness. Two main types of outcomes can be provided by these tools: Identification of specific relevant power grid event types: Semi-supervised ML methods developed in the project can adequately employ not only the relatively scarce labeled data but also the large amount of available unlabeled data to train models for detection of specific event types. Such methods enable the application of trained models for the detection of events in a population of PMUs much larger than that associated to the labeled events. Support in data labeling / label validation: Labels are critical for training of models for identification of specific types of events. However, labeling large amounts of data is a manual and tedious process. This means that such process is error prone and is not scalable. Methods developed in the project, based on ensembles of clustering models, have been successfully employed for turning manual labeling into a scalable process. Accurate identification of specific relevant events can provide the operators with immediate situational awareness that could otherwise require hours or days of analysis from domain experts. We envision that such methods could be initially employed in support of post-mortem analysis of events and, as confidence is gained, they could be employed for online/real-time support, providing, among other benefits, insights for avoiding major events which could happen due to a combination of smaller ones. On the longer term, related methods could potentially be employed to improve protection and control.

24 POWER TRANSMISSION AND DISTRIBUTION↗
DOE OSTI2026

Accelerating Next-Generation Cybersecurity R&D Using AI Workflows: BADGER Project Development

The Broadband Automation for Distributed Grid Efficiency and Resilience (BADGER) project aligns with national strategic priorities for integrating emerging wireless technologies and advancing AI-driven security. As critical infrastructure modernizes toward increasingly software-defined and interconnected systems, the ability to leverage 5G/NextG networks and AI-enabled control becomes essential. This report outlines work at the National Laboratory of the Rockies (NLR) to develop a NextG-native security architecture powered by AI-RAN concepts and evaluate workflows that enable efficient and reliable architectures. Together, these efforts position the laboratory to accelerate innovation while directly supporting national security and resilience objectives.

5G/6G↗
DOE OSTI2023

Battery inverter experimental data

The increase in power electronic based generation sources require accurate modeling of inverters. Accurate modeling requires experimental data over wider operation range. We used 30 kW off-the-shelf grid following battery inverter in the experiments. We used controllable AC supply and controllable DC supply to emulate AC and DC side characteristics. The experiments were performed at NREL's Energy Systems Integration Facility. Inverter is tested under 100%, 75%, 50%, 25% load conditions. In the first dataset, for each operating condition, controllable AC source voltage is varied from 0.9 to 1.1 per unit (p.u) with a step value of 0.025 p.u while keeping the frequency at 60 Hz. In the second dataset, under similar load conditions (100%, 75%, 50%, 25% ), the frequency of the controllable AC source voltage was varied from 59 Hz to 61 Hz with a step value of 0.2 Hz. Voltage and frequency range is chosen based on inverter protection. Voltages and currents on DC and AC side are included in the dataset.

24 POWER TRANSMISSION AND DISTRIBUTION↗
NASA NTRS1979

Stresses from arbitrary loads on a circular crack

An inclusive theory is developed for stresses and displacements due to arbitrarily distributed normal and tangential loads acting on a circular crack in an infinite body. The representation chosen for the boundary conditions leads to solutions expressed as series of Bessel-function integrals of a class quite susceptible to further analysis and to rapid evaluation on modern computers. The load coefficients which appear in all the solution series bear intelligible interpretation, and stress intensity factors are related to them by simple formulas. The inclusiveness and tractability of the solutions qualify this theory to be a useful part of analyses for cracks in finite bodies in which the effective crack loads can assume many patterns.

Bell, J. C.↗
NASA NTRS1988

Heat exchanger expert system logic

The reduction is described of the operation and fault diagnostics of a Deep Space Network heat exchanger to a rule base by the application of propositional calculus to a set of logic statements. The value of this approach lies in the ease of converting the logic and subsequently implementing it on a computer as an expert system. The rule base was written in Process Intelligent Control software.

Cormier, R.↗
NASA NTRS1987

An approach to distributed execution of Ada programs

Intelligent control of the Space Station will require the coordinated execution of computer programs across a substantial number of computing elements. It will be important to develop large subsets of these programs in the form of a single program which executes in a distributed fashion across a number of processors. A translation strategy for distributed execution of Ada programs in which library packages and subprograms may be distributed is described. A preliminary version of the translator is operational. Simple data objects (no records or arrays as yet), subprograms, and static tasks may be referenced remotely.

Volz, R. A.↗
NASA NTRS1993

Improved Real-Time Monitoring Using Multiple Expert Systems

Monitor/Analyzer of Real-Time Voyager Engineering Link (MARVEL) computer program implements combination of techniques of both conventional automation and artificial intelligence to improve monitoring of complicated engineering system. Designed to support ground-based operations of Voyager spacecraft, also adapted to other systems. Enables more-accurate monitoring and analysis of telemetry, enhances productivity of monitoring personnel, reduces required number of such personnel by performing routine monitoring tasks, and helps ensure consistency in face of turnover of personnel. Programmed in C language and includes commercial expert-system software shell also written in C.

Schwuttke, Ursula M.↗
NASA NTRS1992

O-Plan2: The open planning architecture

The O-Plan2 Project at the Artificial Intelligence Applications Institute of the University of Edinburgh is exploring a practical computer based environment to provide for specification, generation, interaction with, and execution of activity plans. O-Plan2 is intended to be a domain-independent general planning and control framework with the ability to embed detailed knowledge of the domain. Various aspects of the project are presented.

Drabble, Brian↗
NASA NTRS2009

Complexity for Survival of Living Systems

A logical connection between the survivability of living systems and the complexity of their behavior (equivalently, mental complexity) has been established. This connection is an important intermediate result of continuing research on mathematical models that could constitute a unified representation of the evolution of both living and non-living systems. Earlier results of this research were reported in several prior NASA Tech Briefs articles, the two most relevant being Characteristics of Dynamics of Intelligent Systems (NPO- 21037), NASA Tech Briefs, Vol. 26, No. 12 (December 2002), page 48; and Self-Supervised Dynamical Systems (NPO- 30634) NASA Tech Briefs, Vol. 27, No. 3 (March 2003), page 72. As used here, living systems is synonymous with active systems and intelligent systems. The quoted terms can signify artificial agents (e.g., suitably programmed computers) or natural biological systems ranging from single-cell organisms at one extreme to the whole of human society at the other extreme. One of the requirements that must be satisfied in mathematical modeling of living systems is reconciliation of evolution of life with the second law of thermodynamics. In the approach followed in this research, this reconciliation is effected by means of a model, inspired partly by quantum mechanics, in which the quantum potential is replaced with an information potential. The model captures the most fundamental property of life - the ability to evolve from disorder to order without any external interference. The model incorporates the equations of classical dynamics, including Newton s equations of motion and equations for random components caused by uncertainties in initial conditions and by Langevin forces. The equations of classical dynamics are coupled with corresponding Liouville or Fokker-Planck equations that describe the evolutions of probability densities that represent the uncertainties. The coupling is effected by fictitious information-based forces that are gradients of the information potential, which, in turn, is a function of the probability densities. The probability densities are associated with mental images both self-image and nonself images (images of external objects that can include other agents). The evolution of the probability densities represents mental dynamics. Then the interaction between the physical and metal aspects of behavior is implemented by feedback from mental to motor dynamics, as represented by the aforementioned fictitious forces. The interaction of a system with its self and nonself images affords unlimited capacity for increase of complexity. There is a biological basis for this model of mental dynamics in the discovery of mirror neurons that learn by imitation. The levels of complexity attained by use of this model match those observed in living systems. To establish a mechanism for increasing the complexity of dynamics of an active system, the model enables exploitation of a chain of reflections exemplified by questions of the form, "What do you think that I think that you think...?" Mathematically, each level of reflection is represented in the form of an attractor performing the corresponding level of abstraction with more details removed from higher levels. The model can be used to describe the behaviors, not only of biological systems, but also of ecological, social, and economics ones.

Zak, Michail↗
DOE OSTI2015

Real time explosive hazard information sensing, processing, and communication for autonomous operation

Methods, computer readable media, and apparatuses provide robotic explosive hazard detection. A robot intelligence kernel (RIK) includes a dynamic autonomy structure with two or more autonomy levels between operator intervention and robot initiative A mine sensor and processing module (ESPM) operating separately from the RIK perceives environmental variables indicative of a mine using subsurface perceptors. The ESPM processes mine information to determine a likelihood of a presence of a mine. A robot can autonomously modify behavior responsive to an indication of a detected mine. The behavior is modified between detection of mines, detailed scanning and characterization of the mine, developing mine indication parameters, and resuming detection. Real time messages are passed between the RIK and the ESPM. A combination of ESPM bound messages and RIK bound messages cause the robot platform to switch between modes including a calibration mode, the mine detection mode, and the mine characterization mode.

45 MILITARY TECHNOLOGY, WEAPONRY, AND NATIONAL DEF↗
DOE OSTI2021

Domain knowledge-informed, process-mapping AI graph for designing Fe-based alloys

<span style="font-family: Calibri, sans-serif; font-size: 12pt;">Continuous improvement in efficiency of a power plant relies on designing materials for use at increasingly higher temperature and/or pressure, for 100,000s hours of operation. Due to complexity, non-linearity and high-dimensionality of the problem, traditional Machine Learning (ML) approaches require unreasonably large datasets for the data-driven model development. Science-based material and process engineering complements hard data with, sometimes soft and intuitive, empirical domain knowledge. Artificial Intelligence (AI) was used in this study to incorporate such knowledge into computational graph architecture (process-mimicking artificial neuron design, causal layer and graph structures, ensemble modeling of latent states) and learning procedures (variable transformation, fuzzy physics pre-training and freezing of deep layers, virtual microstructure representation, and adversarial multi-objective optimization). The first alloys design pathways suggested by the AI tool (pyroMind) passed a preliminary engineering review on soundness and transparency.</span>

Romanov, Vyacheslav↗
DOE OSTI2024

Revolutionizing Waste Management: AI-Powered Real-Time Characterization for Efficient Handling of Non-Recyclable Municipal Solid Waste

According to EPA, -300 MM tons of municipal solid waste (MSW) was available in the US as of 2018. Of that total material, nearly 50% was landfilled resulting in a significant loss for the potential to convert its energy value into cost effective and sustainable biofuels. Redirecting this material away from the landfill and into conversion ready feedstock for energy generation can directly address DOE's selling price < $2.50/GGE while securing the US national energy independence [1]. However, the paramount challenges in any rational fuel conversion strategy are understanding the chemical makeup, quality and associated calorific value of the MSW. Understanding these parameters is critical in achieving any acceptable fuel conversion and requires rapid characterization followed by accurate separation technologies. Therefore, we are proposing to address the rapid characterization by building a non-invasive, rapid, and highly accurate Artificial Intelligence (AI)-enabled spectrometric/optical approach augmented with multi-sensory information for advanced characterization of domestic heterogeneous MSW. North Carolina State University (NCSU) and the National Renewable Energy Laboratory (NREL), in partnership with strong support from the Town of Cary and IBM, Inc., will closely work together to implement this ground-breaking technology for the effective characterization of MSW for sustainable and affordable production of conversion-ready feedstocks, while solving the environment issue of planetary proportions.

artificial intelligence↗