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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 1,189 records · Page 66
All sourcesNASA NTRSDOE OSTI
DOE OSTI2026

Harnessing the Second-Order Metal−Insulator Transition for Neuromorphic Computing

Vanadium oxides are widely studied phase change materials for brain-inspired computing architectures. Systems like VO 2 and V 2 O 3 exhibit first-order metal−insulator transitions (MITs) with hysteresis and percolative switching, increasing stochasticity and device variability. Here, we focus on the less explored Magnéli phase V 4 O 7 , which undergoes a continuous, non-hysteretic, second-order MIT. This surprisingly enables highly reproducible volatile resistive switching in spiking-neuron-type devices. We synthesize V 4 O 7 films, characterize their structural and transport properties, and demonstrate voltage and current-driven threshold switching with electrothermal feedback. In a Pearson–Anson oscillator, V 4 O 7 devices produce stable, tunable spiking across 20–200 kHz, with consistent operation among multiple devices. We introduce a numerical analog leaky-integrate-and-fire (aLIF) model that captures waveform shapes and their dependence on load resistance, temperature, and voltage. Furthermore, these findings suggest that second-order MIT materials like V 4 O 7 are promising for deterministic, scalable spiking neuron arrays for neuromorphic computing.

V4O7↗
DOE OSTI2026

Hierarchical Multi-agent Large Language Model Reasoning for Autonomous Heterogeneous Catalyst Discovery

Artificial intelligence is reshaping scientific exploration, but most methods automate procedural tasks without engaging in scientific reasoning, limiting autonomy in discovery. We demonstrate that hierarchical agentic large language model reasoning can efficiently drive simulation and scientific exploration. Across two chemical applications, CO adsorption on Cu surface transition metal adatoms and on M–N–C catalysts, reasoning-guided exploration reduces required atomistic simulations by up to 90% relative to heuristic or random selection. Comparisons across single-agent, multi-agent, and stochastic baselines show that hierarchical strategies yield more coherent and information-efficient search trajectories. Reasoning traces reveal chemically grounded decisions that cannot be explained by semantic bias or stochastic sampling. We realize these agentic reasoning strategies in Materials Agents for Simulation and Theory in Electronic-structure Reasoning (MASTER), a multimodal system that translates natural language into density functional theory workflows. Altogether, multi-agent collaboration accelerates heterogeneous catalyst discovery and marks a step toward more autonomous, reasoning-guided scientific exploration.

30 DIRECT ENERGY CONVERSION↗
DOE OSTI2020

Charging-driven coarsening and melting of a colloidal nanoparticle monolayer at an ionic liquid–vacuum interface

In this work, we induce and investigate the coarsening and melting dynamics of an initially static nanoparticle colloidal monolayer at an ionic liquid–vacuum interface, driven by a focused, scanning electron beam. Coarsening occurs through grain interface migration and larger-scale motions such as grain rotations, often facilitated by sliding dislocations. The progressive decrease in area fraction that drives melting of the monolayer is explained using an electrowetting model whereby particles at the interface are solvated once their accumulating charge recruits sufficient counterions to subsume the particle. Subject to stochastic particle removal from the monolayer, melting is recapitulated in simulations with a Lennard-Jones potential. This new driving mechanism for colloidal systems, whose dynamical timescales we show can be controlled with the accelerating voltage, opens the possibility to manipulate particle interactions dynamically without need to vary particle intrinsic properties or surface treatments. Furthermore, the decrease in particle size availed by electron imaging presents opportunities to observe force and time scales in a lesser-explored regime intermediate between typical colloidal and molecular systems.

36 MATERIALS SCIENCE↗
DOE OSTI2020

An investigation of Newton-Sketch and subsampled Newton methods

Sketching, a dimensionality reduction technique, has received much attention in the statistics community. In this paper, we study sketching in the context of Newton's method for solving finite-sum optimization problems in which the number of variables and data points are both large. In this work, we study two forms of sketching that perform dimensionality reduction in data space: Hessian subsampling and randomized Hadamard transformations. Each has its own advantages, and their relative tradeoffs have not been investigated in the optimization literature. Additionally, our study focuses on practical versions of the two methods in which the resulting linear systems of equations are solved approximately, at every iteration, using an iterative solver. The advantages of using the conjugate gradient method vs. a stochastic gradient iteration are revealed through a set of numerical experiments, and a complexity analysis of the Hessian subsampling method is presented.

97 MATHEMATICS AND COMPUTING↗
NASA NTRS1986

Design considerations for advanced battery concepts

A mathematical representation for the charge and discharge of a sodium-sulfur cell is developed. These equations are then used as the basis for a computerized model to examine the effects of cell arrangement in the design of a large multi-kilowatt battery from a group of hypothetical individual cells with known variations in their ampere hour capacity and internal resistance. The cycling characteristics of 216 individual cells arranged in six different configurations are evaluated with the view towards minimizing the adverse effects that are introduced due to the stochastic aspects of groupings of cells, as well as the possibility of cell failures in both the open and shorted mode. Although battery systems based on sodium-sulfur cells are described in this example, any of the newer electrochemical systems can be fitted into this framework by making appropriate modifications to the basic equations.

Leibecki, H. F.↗
NASA NTRS1991

Probabilistic evaluation of SSME structural components

The application is described of Composite Load Spectra (CLS) and Numerical Evaluation of Stochastic Structures Under Stress (NESSUS) family of computer codes to the probabilistic structural analysis of four Space Shuttle Main Engine (SSME) space propulsion system components. These components are subjected to environments that are influenced by many random variables. The applications consider a wide breadth of uncertainties encountered in practice, while simultaneously covering a wide area of structural mechanics. This has been done consistent with the primary design requirement for each component. The probabilistic application studies are discussed using finite element models that have been typically used in the past in deterministic analysis studies.

Rajagopal, K. R.↗
NASA NTRS1995

Stochastic charging of dust grains in planetary rings: Diffusion rates and their effects on Lorentz resonances

Dust grains in planetary rings acquire stochastically fluctuating electric charges as they orbit through any corotating magnetospheric plasma. Here we investigate the nature of this stochastic charging and calculate its effect on the Lorentz resonance (LR). First we model grain charging as a Markov process, where the transition probabilities are identified as the ensemble-averaged charging fluxes due to plasma pickup and photoemission. We determine the distribution function P(t;N), giving the probability that a grain has N excess charges at time t. The autocorrelation function tau(sub q) for the strochastic charge process can be approximated by a Fokker-Planck treatment of the evolution equations for P(t; N). We calculate the mean square response to the stochastic fluctuations in the Lorentz force. We find that transport in phase space is very small compared to the resonant increase in amplitudes due to the mean charge, over the timescale that the oscillator is resonantly pumped up. Therefore the stochastic charge variations cannot break the resonant interaction; locally, the Lorentz resonance is a robust mechanism for the shaping of etheral dust ring systems. Slightly stronger bounds on plasma parameters are required when we consider the longer transit times between Lorentz resonances.

Schaffer, L.↗
NASA NTRS1995

A UT positioning approach for dynamic satellite constellations

In this paper, we discuss a new positioning scheme which is thought to be applicable for dynamic satellite constellations. We begin with the introduction of our filter model which is based on stochastic process and filtering theory. Then, simulation results of the technique are presented based on a LEO constellation and some of the IRIDIUM system parameters. Performance of this algorithm is investigated under various noise conditions. Finally, several applications of this UT (user terminal) positioning algorithm are discussed.

Zhao, W.↗
NASA NTRS2016

Model-Based Fatigue Prognosis of Fiber-Reinforced Laminates Exhibiting Concurrent Damage Mechanisms

Prognostics of large composite structures is a topic of increasing interest in the field of structural health monitoring for aerospace, civil, and mechanical systems. Along with recent advancements in real-time structural health data acquisition and processing for damage detection and characterization, model-based stochastic methods for life prediction are showing promising results in the literature. Among various model-based approaches, particle-filtering algorithms are particularly capable in coping with uncertainties associated with the process. These include uncertainties about information on the damage extent and the inherent uncertainties of the damage propagation process. Some efforts have shown successful applications of particle filtering-based frameworks for predicting the matrix crack evolution and structural stiffness degradation caused by repetitive fatigue loads. Effects of other damage modes such as delamination, however, are not incorporated in these works. It is well established that delamination and matrix cracks not only co-exist in most laminate structures during the fatigue degradation process but also affect each other's progression. Furthermore, delamination significantly alters the stress-state in the laminates and accelerates the material degradation leading to catastrophic failure. Therefore, the work presented herein proposes a particle filtering-based framework for predicting a structure's remaining useful life with consideration of multiple co-existing damage-mechanisms. The framework uses an energy-based model from the composite modeling literature. The multiple damage-mode model has been shown to suitably estimate the energy release rate of cross-ply laminates as affected by matrix cracks and delamination modes. The model is also able to estimate the reduction in stiffness of the damaged laminate. This information is then used in the algorithms for life prediction capabilities. First, a brief summary of the energy-based damage model is provided. Then, the paper describes how the model is embedded within the prognostic framework and how the prognostics performance is assessed using observations from run-to-failure experiments

Prognostics↗
DOE OSTI2021

Patchy nuclear chain reactions

Stochastic fluctuations of the neutron population within a nuclear reactor are typically prevented by operating the core at a sufficient power, since a deterministic (i.e., exactly predictable) behavior of the neutron population is required by automatic safety systems to detect unwanted power excursions. In order to characterize the reactor operating conditions at which the fluctuations vanish, an experiment was designed and took place in 2017 at the Rensselaer Polytechnic Institute Reactor Critical Facility. This experiment however revealed persisting fluctuations and striking patchy spatial patterns in neutron spatial distributions. Here we report these experimental findings, interpret them by a stochastic modeling based on branching random walks, and extend them using a “numerical twin” of the reactor core. Consequences on nuclear safety will be discussed.

73 NUCLEAR PHYSICS AND RADIATION PHYSICS↗
DOE OSTI2024

A meshless stochastic method for Poisson–Nernst–Planck equations

A plethora of biological, physical, and chemical phenomena involve transport of charged particles (ions). Its continuum-scale description relies on the Poisson–Nernst–Planck (PNP) system, which encapsulates the conservation of mass and charge. The numerical solution of these coupled partial differential equations is challenging and suffers from both the curse of dimensionality and difficulty in efficiently parallelizing. We present a novel particle-based framework to solve the full PNP system by simulating a drift–diffusion process with time- and space-varying drift. We leverage Green’s functions, kernel-independent fast multipole methods, and kernel density estimation to solve the PNP system in a meshless manner, capable of handling discontinuous initial states. The method is embarrassingly parallel, and the computational cost scales linearly with the number of particles and dimension. We use a series of numerical experiments to demonstrate both the method’s convergence with respect to the number of particles and computational cost vis-à-vis a traditional partial differential equation solver.

Chemistry↗
DOE OSTI2026

Modeling frequency instability in high-quality resonant experiments

Modern resonant sensing tools can achieve increasingly high quality factors, which correspond to extremely narrow linewidths. In such systems, time variation of the resonator’s natural frequency can potentially impact its ability to accumulate power and its resulting sensitivity. One such example is the Dark SRF experiment, which utilizes superconducting radio frequency (SRF) cavities with quality factors of Q ∼ 10 10 . Microscopic deformations of the cavity lead to stochastic jittering of its resonant frequency with amplitude 20 times its linewidth. Naively, one may expect this to lead to a large suppression in accumulated power. In this work, we study in detail the effects of frequency instability on high-quality resonant systems, utilizing the Dark SRF experiment as a case study. We show that the timescale of jittering is crucial to determining its effect on power accumulation. Namely, when the resonant frequency varies sufficiently quickly, the system accumulates power as if there were no jittering at all. This implies that the sensitivity of a jittering resonator is comparable to that of a stable resonator. In the case of Dark SRF, we find that jittering only induces a ∼ 10 % loss in power. Our results allow the dark-photon exclusion bound from Dark SRF’s pathfinder run to be refined, leading to a constraint that is an order of magnitude stronger than previously reported (corresponding to a signal-to-noise ratio that is four orders of magnitude larger). This result represents the world-leading constraint on dark photons over a wide range of masses below 6 μ eV and translates to the best laboratory-based limits on the photon mass m γ < 2.9 × 10 - 48 g .

46 INSTRUMENTATION RELATED TO NUCLEAR SCIENCE AND ↗
NASA NTRS2002

Towards Comprehensive Variation Models for Designing Vehicle Monitoring Systems

When designing vehicle vibration monitoring systems for aerospace devices, it is common to use well-established models of vibration features to determine whether failures or defects exist. Most of the algorithms used for failure detection rely on these models to detect significant changes in a flight environment. In actual practice, however, most vehicle vibration monitoring systems are corrupted by high rates of false alarms and missed detections. This crucial roadblock makes their implementation in real vehicles (e.g., helicopter transmissions and aircraft engines) difficult, making their operation costly and unreliable. Research conducted at the NASA Ames Research Center has determined that a major reason for the high rates of false alarms and missed detections is the numerous sources of statistical variations that are not taken into account in the modeling assumptions. In this paper, we address one such source of variations, namely, those caused during the design and manufacturing of rotating machinery components that make up aerospace systems. We present a novel way of modeling the vibration response by including design variations via probabilistic methods. Using such models, we develop a methodology to account for design and manufacturing variations, and explore the changes in the vibration response to determine its stochastic nature. We explore the potential of the methodology using a nonlinear cam-follower model, where the spring stiffness values are assumed to follow a normal distribution. The results demonstrate initial feasibility of the method, showing great promise in developing a general methodology for designing more accurate aerospace vehicle monitoring systems.

McAdams, Daniel A.↗
NASA NTRS1973

A guidance and navigation system for continuous low thrust vehicles

A midcourse guidance and navigation system for continuous low thrust vehicles is described. A set of orbit elements, known as the equinoctial elements, are selected as the state variables. The uncertainties are modelled statistically by random vector and stochastic processes. The motion of the vehicle and the measurements are described by nonlinear stochastic differential and difference equations respectively. A minimum time nominal trajectory is defined and the equation of motion and the measurement equation are linearized about this nominal trajectory. An exponential cost criterion is constructed and a linear feedback guidance law is derived to control the thrusting direction of the engine. Using this guidance law, the vehicle will fly in a trajectory neighboring the nominal trajectory. The extended Kalman filter is used for state estimation. Finally a short mission using this system is simulated. The results indicate that this system is very efficient for short missions.

Tse, C. J. C.↗
NASA NTRS2001

Balanced Branching in Transcription Termination

The theory of stochastic transcription termination based on free-energy competition requires two or more reaction rates to be delicately balanced over a wide range of physical conditions. A large body of work on glasses and large molecules suggests that this should be impossible in such a large system in the absence of a new organizing principle of matter. We review the experimental literature of termination and find no evidence for such a principle but many troubling inconsistencies, most notably anomalous memory effects. These suggest that termination has a deterministic component and may conceivably be not stochastic at all. We find that a key experiment by Wilson and von Hippel allegedly refuting deterministic termination was an incorrectly analyzed regulatory effect of Mg(2+) binding.

Harrington, K. J.↗
NASA NTRS1999

Dynamical Signatures of Living Systems

One of the main challenges in modeling living systems is to distinguish a random walk of physical origin (for instance, Brownian motions) from those of biological origin and that will constitute the starting point of the proposed approach. As conjectured, the biological random walk must be nonlinear. Indeed, any stochastic Markov process can be described by linear Fokker-Planck equation (or its discretized version), only that type of process has been observed in the inanimate world. However, all such processes always converge to a stable (ergodic or periodic) state, i.e., to the states of a lower complexity and high entropy. At the same time, the evolution of living systems directed toward a higher level of complexity if complexity is associated with a number of structural variations. The simplest way to mimic such a tendency is to incorporate a nonlinearity into the random walk; then the probability evolution will attain the features of diffusion equation: the formation and dissipation of shock waves initiated by small shallow wave disturbances. As a result, the evolution never "dies:" it produces new different configurations which are accompanied by an increase or decrease of entropy (the decrease takes place during formation of shock waves, the increase-during their dissipation). In other words, the evolution can be directed "against the second law of thermodynamics" by forming patterns outside of equilibrium in the probability space. Due to that, a specie is not locked up in a certain pattern of behavior: it still can perform a variety of motions, and only the statistics of these motions is constrained by this pattern. It should be emphasized that such a "twist" is based upon the concept of reflection, i.e., the existence of the self-image (adopted from psychology). The model consists of a generator of stochastic processes which represents the motor dynamics in the form of nonlinear random walks, and a simulator of the nonlinear version of the diffusion equation which represents the mental dynamics. It has been demonstrated that coupled mental-motor dynamics can simulate emerging self-organization, prey-predator games, collaboration and competition, "collective brain," etc.

Zak, M.↗
NASA NTRS1989

Probalistic structural analysis methods for select space propulsion system structural components

A summary of the status of this five-year project which is now in its third year of research and development is presented. The goal of the project is the development of several methodologies for probabilistic structural modeling. Probabilistic structural modeling consists of stochastic models of material properties, part geometries, boundary conditions, as well as loading conditions. The current presentation focuses on one methodology - coupling of an advanced finite element structural analysis code with probabilistic modeling strategies. The essential algorithm developments for combining the finite element and probabilistic analysis methods are reported. The validity of the resulting probabilistic structural analysis method is confirmed through a series of test problems with exact results based on Monte Carlo simulations. Additionally, the applicability of the method to a Space Propulsion System (a turbine blade) is demonstrated for static stresses.

Cruse, T. A.↗