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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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DOE OSTI2024

Justice Underpinning Science and Technology Research (JUST-R) Offline Tool: A Tool for Guiding Researchers in Addressing Energy Justice Considerations in Early-Stage Research

The Justice Underpinning Science and Technology Research (JUST-R) Metrics Framework is a set of metrics for assessing the energy justice implications of technologies that are currently under research and development (R&D). The JUST-R Metrics Framework guides researchers through an analysis of the many facets of their research processes, from material inputs to knowledge sources, that may contribute to energy injustice both during the research period and when the technology is scaled. This JUST-R Offline Tool consists of an Excel file and PDF guide to aid researchers, engineers, and project managers in their application of the JUST-R Metrics Framework. This tool enables researchers to 1) evaluate the baseline energy justice implications of their research; 2) develop justice-oriented changes to the research process; and 3) track the implementation of proposed changes. The metrics included in the framework are sorted into five aspects of research: Team Dynamics, Sources & Inputs, Processes & Protocols, Waste & Hazards, and Results & Dissemination. The JUST-R Tool can be found here: https://www.nrel.gov/analysis/just-r.html.

29 ENERGY PLANNING, POLICY, AND ECONOMY↗

DOE OSTI2024

Practical and Optimal Sequential Bayesian Experimental Design for Complex Systems Incorporating Human Experimenter Preferences (Final Scientific/Technical Report)

Experiments are indispensable for developing models of complex systems. Carefully designed experiments can provide substantial savings for these expensive data-acquisition opportunities. However, designs based on heuristics are often suboptimal for systems with multiphysics, nonlinear dynamics, and uncertain and noisy environments. Optimal experimental design, while leveraging predictive models, seeks to systematically quantify and maximize the value of experiments. In this project, we focused on the design of multiple experiments, where current approaches are largely suboptimal: batch-design does not adapt to new data acquired during the experiment campaign (no feedback), and greedy/myopic design ignores future dynamics and consequences (no lookahead). We developed the mathematical framework and computational methods for sequential optimal experimental design (sOED) for complex systems. We enabled tractable model-based sOED in a rigorous manner through novel algorithms based on reinforcement learning, and investigated the effects of human experimenters on the design process. Our methods are fully Bayesian, able to quantify and update uncertainty in a principled manner. The traits aimed by our approach—mathematical rigor and optimality, human effects and uncertainty quantification, computational practicality—are crucial for elevating the standards of artificial intelligence (AI) to support decision-making in scientific domains, and contribute toward trust and realistic adoption of AI in experimental design practice.

97 MATHEMATICS AND COMPUTING↗

DOE OSTI2025

Coarse Graining Discrete Element Method Information in Particle-in-Cell Length Scales Using a Machine Learning Approach

This report details the development of a machine learning (ML)-driven framework to coarse-grain inter-particle collision dynamics from high-fidelity Discrete Element Method (DEM) simulations to Particle-in-Cell (PIC) scales for gas-solid systems. Traditional PIC models, while computationally efficient, rely on empirical granular stress formulations that fail to capture the full complexity of collision physics, particularly the heterogeneity in particle dynamics. This study adopts a bottom-up approach, integrating insights from DEM simulations to improve the physical fidelity and interpretability of PIC-scale models.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

NASA NTRS1985

Modeling the radiant transfers of sparse vegetation canopies

The scattering dynamics of sparse vegetation canopies were studied within the framework of the three-dimensional radiative transfer model of Kimes (1984). The model was upgraded by including an algorithm for the anisotropic scattering of a soil boundary. Validation of the model was carried out using measured directional reflectance data for two canopies exhibiting typical scattering behavior with low and intermediate vegetation density. The canopies were: an orchard grass canopy; and a hard wheat canopy. A number of factors were found contributing to the final reflectance distribution of the canopies, including: (1) the strong anisotropic scattering properties of the soil; (2) the geometric effect of the vegetation probability gap function on the soil anisotropy and solar irradiance; and (3) the anisotropic scattering of vegetation which is controlled by the phase function and the layering of leaves. The application of the theoretical results to the development of earth-observing sensor systems is discussed.

Kimes, D. S.↗

NASA NTRS1994

Array distribution in data-parallel programs

We consider distribution at compile time of the array data in a distributed-memory implementation of a data-parallel program written in a language like Fortran 90. We allow dynamic redistribution of data and define a heuristic algorithmic framework that chooses distribution parameters to minimize an estimate of program completion time. We represent the program as an alignment-distribution graph. We propose a divide-and-conquer algorithm for distribution that initially assigns a common distribution to each node of the graph and successively refines this assignment, taking computation, realignment, and redistribution costs into account. We explain how to estimate the effect of distribution on computation cost and how to choose a candidate set of distributions. We present the results of an implementation of our algorithms on several test problems.

Chatterjee, Siddhartha↗

NASA NTRS2009

Workflow Agents vs. Expert Systems: Problem Solving Methods in Work Systems Design

During the 1980s, a community of artificial intelligence researchers became interested in formalizing problem solving methods as part of an effort called "second generation expert systems" (2nd GES). How do the motivations and results of this research relate to building tools for the workplace today? We provide an historical review of how the theory of expertise has developed, a progress report on a tool for designing and implementing model-based automation (Brahms), and a concrete example how we apply 2nd GES concepts today in an agent-based system for space flight operations (OCAMS). Brahms incorporates an ontology for modeling work practices, what people are doing in the course of a day, characterized as "activities." OCAMS was developed using a simulation-to-implementation methodology, in which a prototype tool was embedded in a simulation of future work practices. OCAMS uses model-based methods to interactively plan its actions and keep track of the work to be done. The problem solving methods of practice are interactive, employing reasoning for and through action in the real world. Analogously, it is as if a medical expert system were charged not just with interpreting culture results, but actually interacting with a patient. Our perspective shifts from building a "problem solving" (expert) system to building an actor in the world. The reusable components in work system designs include entire "problem solvers" (e.g., a planning subsystem), interoperability frameworks, and workflow agents that use and revise models dynamically in a network of people and tools. Consequently, the research focus shifts so "problem solving methods" include ways of knowing that models do not fit the world, and ways of interacting with other agents and people to gain or verify information and (ultimately) adapt rules and procedures to resolve problematic situations.

Clancey, William J.↗

NASA NTRS2017

Computational and Experimental Fluid-Structure Interaction Analysis of a High-Lift Wing with a Slat-Cove Filler for Noise Reduction

Airframe noise is a significant component of overall noise produced by transport aircraft during landing and approach (low speed maneuvers). A significant source for this noise is the cove of the leading-edge slat. The slat-cove filler (SCF) has been shown to be effective at mitigating slat noise. The objective of this work is to understand the fluid-structure interaction (FSI) behavior of a superelastic shape memory alloy (SMA) SCF in flow using both computational and physical models of a high-lift wing. Initial understanding of flow around the SCF and wing is obtained using computational fluid dynamics (CFD) analysis at various angles of attack. A framework compatible with an SMA constitutive model (implemented as a user material subroutine) is used to perform FSI analysis for multiple flow and configuration cases. A scaled physical model of the high-lift wing is constructed and tested in the Texas A&M 3 ft-by-4-foot wind tunnel. Initial validation of both CFD and FSI analysis is conducted by comparing lift, drag and pressure distributions with experimental results.

Scholten, William D.↗

NASA NTRS2015

Integrated Vehicle and Trajectory Design of Small Spacecraft with Electric Propulsion for Earth and Interplanetary Missions

This paper investigates the feasibility of Earth-transfer and interplanetary mission architectures for miniaturized spacecraft using emerging small solar electric propulsion technologies. Emerging small SEP thrusters offer significant advantages relative to existing technologies and will enable U-class systems to perform trajectory maneuvers with significant Delta V requirements. The approach in this paper is unique because it integrates trajectory design with vehicle sizing and accounts for the system and operational constraints of small U-class missions. The modeling framework includes integrated propulsion, orbit, energy, and external environment dynamics and systems-level power, energy, mass, and volume constraints. The trajectory simulation environment models orbit boosts in Earth orbit and flyby and capture trajectories to interplanetary destinations. A family of small spacecraft mission architectures are studied, including altitude and inclination transfers in Earth orbit and trajectories that escape Earth orbit and travel to interplanetary destinations such as Mercury, Venus, and Mars. Results are presented visually to show the trade-offs between competing performance objectives such as maximizing available mass and volume for payloads and minimizing transfer time. The results demonstrate the feasibility of using small spacecraft to perform significant Earth and interplanetary orbit transfers in less than one year with reasonable U-class mass, power, volume, and mission durations.

Spangelo, Sara↗

NASA NTRS2018

Flight Demonstration of Novel Atmospheric Satellite Concept

The major focus of the Phase II effort described herein is to develop and demonstrate an aircraft capable of autonomously sailing (i.e., to cruise without propulsion or external assistance), and thereby prove that the dual-aircraft platform (DAP) atmospheric satellite concept is potentially viable. This sailing mode of flight was identified as the number-1 enabling technology required for the stratospheric DAP concept (also known as Stratosat) in the NIAC (NASA Innovative Advanced Concept) Phase I effort. No scientific demonstration of this technology has ever been done or documented to our knowledge. This report describes efforts to take a major step towards the sailing mode of flight capability using a single aircraft connected by cable to a moving ground vehicle which uses sufficient crosswind to cruise without propulsion while "pulling" the ground vehicle forward (i.e., without external assistance). The development of a prototype aircraft is described in terms of novel and key hardware and software elements. A specialized prototype aircraft is described, including a novel cable release mechanism, novel "lateron" control surfaces, and a highly-accurate onboard wind measurement system. Additionally, a novel means to safely connect the aircraft to the moving ground vehicle is described involving a fishing rod/reel and integrated load cell. All of these devices were designed and developed in-house and validated in flight testing. Software is developed to provide look-up tables that give the flight condition targets (i.e., 3-D position relative to ground vehicle, forward speed, aircraft orientation, etc.), based on current wind speed and direction. These tables are successfully validated in flight simulation and used onboard the aircraft. High fidelity analysis of the aircraft aerodynamics are described - required to produce accurate target sailing flight conditions. A novel wind tunnel measurement technique is developed to accurately assess the aerodynamics of the ultra-thin cable. A new specialized flight simulator is described which is utilized to develop and verify the flight software required onboard the aircraft, and to support training of pilots for flying the aircraft while tethered to a ground vehicle. The DAP flight simulator was developed within the Matlab-Simulink framework and included detailed treatment of aircraft/cable aerodynamics, cable dynamics, experimentally-derived propeller-motor thrust curves, actuator responsiveness, and realistic air turbulence. The specialized formation flight controller algorithm, developed using this flight simulator, and onboard the aircraft is described. Finally, a novel auto-tuning software is described and verified within the flight simulator that is shown to refine the sailing flight condition targets during flight using an optimization technique involving doublet maneuvers. Virtual flights using the auto-tuning software indicate that the prototype aircraft should be able to reach and hold sailing conditions despite moderate levels of turbulence provided there is sufficient mean wind available. An overview of the flight testing program is provided. Hundreds of short flights were conducted, primarily using a “dead” short runway at Deland Municipal Airport which permitted use of a moving ground vehicle. Additional flight tests at Space Florida’s Shuttle Landing Facility are also described. First year results from these tests in which the aircraft is controlled manually, demonstrated that excessive flight testing would be required for a pilot to learn to sail with visual cues. However, second year results from autonomous flight these tests included successful demonstration of the closed-loop autonomous formation flight capability (i.e., autonomously determine, reach, and hold the required 3-D location relative to the ground vehicle required for sailing). The next step of using the auto-tune software to autonomously refine the aircraft orientation targets to finally achieve sailing remains the primary goal of future work.

Flight↗

NASA NTRS2022

Deep Interacting Multiple Model Filtering

In this paper, a deep learning-based multiple model estimation framework is presented for the state estimation of hybrid dynamical systems from high dimensional observations such as camera images. A low dimensional vector which represents the measurement of the latent dynamical system and its corresponding variance are learned using a deep encoder neural network. An Interacting Multiple Model (IMM) filter is used to generate the latent state estimates and covariances using multiple dynamical models, which can be learned using backpropagation through time. The state estimates of the dynamical system and the corresponding covariance matrix are generated from the latent state estimates and covariance using a deep decoder neural network. The whole network is trained in an end-to-end manner using a loss function which minimizes the negative log-likelihood of the neural network parameters. Simulation results are presented using a 2D bouncing ball example and estimation error statistics are computed which demonstrates the accuracy and consistency of the estimation.

Ghananeel Rotithor↗

NASA NTRSDate not supplied

Exploring the Impact of Sideslip Angle on Acoustic Predictions of an Open Rotor System Using Scale-Resolving Simulations

The development of innovative open-rotor propulsion systems that meet performance, fuel efficiency, and noise standards for commercial use depends significantly on the availability of reliable and computationally efficient tools for aerodynamic performance and noise prediction.This investigation demonstrates the capability of the structured curvilinear overset gridComputational Fluid Dynamics solver within the Launch, Ascent, and Vehicle Aerodynamics framework to predict the aerodynamic and aeroacoustic characteristics of a Contra-RotatingOpen Rotor propulsion system under various sideslip angles. In this publication, results obtained using a Hybrid Reynolds-Averaged Navier-Stokes/Large Eddy Simulation-based scale-resolving turbulence closure approach are validated against existing experimental measurements including aerodynamic loads, moments, and tones.

AATT↗

DOE OSTI2022

SimNet: Accurate and High-Performance Computer Architecture Simulation using Deep Learning

While cycle-accurate simulators are essential tools for architecture research, design, and development, their practicality is limited by an extremely long time-to-solution for realistic applications under investigation. This work describes a concerted effort, where machine learning (ML) is used to accelerate microarchitecture simulation. First, an ML-based instruction latency prediction framework that accounts for both static instruction properties and dynamic processor states is constructed. Then, a GPU-accelerated parallel simulator is implemented based on the proposed instruction latency predictor, and its simulation accuracy and throughput are validated and evaluated against a state-of-the-art simulator. Leveraging modern GPUs, the ML-based simulator outperforms traditional CPU-based simulators significantly.

97 MATHEMATICS AND COMPUTING↗

DOE OSTI2023

Elucidating interprotein energy transfer dynamics within the antenna network from purple bacteria

In photosynthesis, absorbed light energy transfers through a network of antenna proteins with near-unity quantum efficiency to reach the reaction center, which initiates the downstream biochemical reactions. While the energy transfer dynamics within individual antenna proteins have been extensively studied over the past decades, the dynamics between the proteins are poorly understood due to the heterogeneous organization of the network. Previously reported timescales averaged over such heterogeneity, obscuring individual interprotein energy transfer steps. Here, we isolated and interrogated interprotein energy transfer by embedding two variants of the primary antenna protein from purple bacteria, light-harvesting complex 2 (LH2), together into a near-native membrane disc, known as a nanodisc. We integrated ultrafast transient absorption spectroscopy, quantum dynamics simulations, and cryogenic electron microscopy to determine interprotein energy transfer timescales. By varying the diameter of the nanodiscs, we replicated a range of distances between the proteins. The closest distance possible between neighboring LH2, which is the most common in native membranes, is 25 Å and resulted in a timescale of 5.7 ps. Larger distances of 28 to 31 Å resulted in timescales of 10 to 14 ps. Corresponding simulations showed that the fast energy transfer steps between closely spaced LH2 increase transport distances by ∼15%. Overall, our results introduce a framework for well-controlled studies of interprotein energy transfer dynamics and suggest that protein pairs serve as the primary pathway for the efficient transport of solar energy.

59 BASIC BIOLOGICAL SCIENCES↗

DOE OSTI2022

Framework for idealized climate simulations with spatiotemporal stochastic clouds and planetary-scale circulations

In climate predictions, clouds are the leading source of uncertainty. This is partly because, to simulate the fluid dynamics of climate over the entire globe, a large grid spacing must be used, so clouds are a subgrid-scale parametrization rather than a resolved feature. Here, a framework is investigated with finer grid spacing of O(1) or O(10)km so that some clouds are not subgrid-scale; instead, clouds evolve on the numerical grid. This cloud evolution is achieved using stochastic modeling. Hence, the framework is idealized in the sense that the full fluid dynamics of cloud circulations is still not resolved, and simplified vertical structures are used. Nevertheless, the fluid dynamics model includes evolving clouds that interactively adjust in size, shape, lifetime, and regional coverage. In addition, different cloud types are included with different roles in the climate system, including deep convective clouds and also boundary-layer clouds such as shallow cumulus and stratocumulus clouds. Other basic aspects of the idealized climate system are planetary-scale circulations (e.g., Walker circulation) and radiation. With these ingredients (evolving clouds, planetary-scale circulations, and radiation), the framework has the potential for idealized investigations of climate change with interactive cloud–radiative feedback of individual clouds. Here, the formulation of the model equations is presented, and numerical simulations are shown to illustrate the model dynamics and climate change.

72 PHYSICS OF ELEMENTARY PARTICLES AND FIELDS↗

DOE OSTI2021

Price equation captures the role of drug interactions and collateral effects in the evolution of multidrug resistance

Bacterial adaptation to antibiotic combinations depends on the joint inhibitory effects of the two drugs (drug interaction [DI]) and how resistance to one drug impacts resistance to the other (collateral effects [CE]). Here we model these evolutionary dynamics on two-dimensional phenotype spaces that leverage scaling relations between the drug-response surfaces of drug-sensitive (ancestral) and drug-resistant (mutant) populations. We show that evolved resistance to the component drugs – and in turn, the adaptation of growth rate – is governed by a Price equation whose covariance terms encode geometric features of both the two-drug-response surface (DI) in ancestral cells and the correlations between resistance levels to those drugs (CE). Within this framework, mean evolutionary trajectories reduce to a type of weighted gradient dynamics, with the drug interaction dictating the shape of the underlying landscape and the collateral effects constraining the motion on those landscapes. We also demonstrate how constraints on available mutational pathways can be incorporated into the framework, adding a third key driver of evolution. Our results clarify the complex relationship between drug interactions and collateral effects in multidrug environments and illustrate how specific dosage combinations can shift the weighting of these two effects, leading to different and temporally explicit selective outcomes.

Gjini, Erida↗

DOE OSTI2025

Dynamic Surface Restructuring in Cu(Au) Alloys Driven by Oxygen-Mediated Au Mobility

Alloying plays a crucial role in tuning the surface properties of metals, but the atomic-level mechanisms by which alloying elements influence surface structure dynamics under reactive conditions remain elusive. Using Cu(Au) in oxidizing environments as a model system, we reveal a dynamic oxygen-induced transformation of the topmost atomic layer into a periodically hill-and-valley morphology with reversible switching between undulated and flattened surface states. These interconversions are driven by the retreat of surface Au to the subsurface during oxygen adsorption and its resegregation to the surface upon oxygen desorption. This cyclical mobility establishes a feedback loop, allowing the surface to dynamically reconfigure in response to changes in the oxygen pressure. The results offer a broadly applicable framework for understanding atomic-scale surface restructuring in alloy systems, where differences in the chemical reactivity of alloying elements drive dynamic redistribution between surface and subsurface regions. As a result, this dynamic coupling has practical implications for designing corrosion-resistant coatings and metastable nanostructures with tunable catalytic properties.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗

DOE OSTI2026

Latent Twins

Over the past decade, scientific machine learning has transformed the development of mathematical and computational frameworks for analyzing, modeling, and predicting complex systems. From inverse problems to numerical partial differential equations (PDEs), dynamical systems, and model reduction, these advances have pushed the boundaries of what can be simulated. Yet they have often progressed in parallel, with representation learning and algorithmic solution methods evolving largely as separate pipelines. With Latent Twins, we propose a unifying mathematical framework that creates a hidden surrogate in latent space for the underlying equations. Whereas digital twins mirror physical systems in the digital world, Latent Twins mirror mathematical systems in a learned latent space governed by operators. Through this lens, classical modeling, inversion, model reduction, and operator approximation all emerge as special cases of a single principle. We establish the fundamental approximation properties of Latent Twins for both ordinary differential equations (ODEs) and PDEs and demonstrate the framework across three representative settings: (i) canonical ODEs, capturing diverse dynamical regimes; (ii) a PDE benchmark using the shallow-water equations, contrasting Latent Twin simulations with deep operator network and forecasts with a four-dimensional variational method baseline; and (iii) a challenging real-data geopotential reanalysis dataset, reconstructing and forecasting from sparse, noisy observations. Latent Twins provide a compact, interpretable surrogate for solution operators that evaluate across arbitrary time gaps in a single-shot, while remaining compatible with scientific pipelines such as assimilation, control, and uncertainty quantification. Looking forward, this framework offers scalable, theory-grounded surrogates that bridge data-driven representation learning and classical scientific modeling across disciplines.

Latent Twins↗

DOE OSTI2023

Online real-time learning of dynamical systems from noisy streaming data

Abstract Recent advancements in sensing and communication facilitate obtaining high-frequency real-time data from various physical systems like power networks, climate systems, biological networks, etc. However, since the data are recorded by physical sensors, it is natural that the obtained data is corrupted by measurement noise. In this paper, we present a novel algorithm for online real-time learning of dynamical systems from noisy time-series data, which employs the Robust Koopman operator framework to mitigate the effect of measurement noise. The proposed algorithm has three main advantages: (a) it allows for online real-time monitoring of a dynamical system; (b) it obtains a linear representation of the underlying dynamical system, thus enabling the user to use linear systems theory for analysis and control of the system; (c) it is computationally fast and less intensive than the popular extended dynamic mode decomposition (EDMD) algorithm. We illustrate the efficiency of the proposed algorithm by applying it to identify the Van der Pol oscillator, the chaotic attractor of the Henon map, the IEEE 68 bus system, and a ring network of Van der Pol oscillators.

97 MATHEMATICS AND COMPUTING↗