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DOE OSTI2022

Data-driven Resilience Characterization of Control Dynamical Systems

In this paper, we define and quantify resiliency of a power network and propose data-driven algorithms for computing the same for the power grid. To do this, we use the Koopman operator framework to lift the controlled dynamical system to an abstract (possibly higher) dimensional space, where the evolution is linear. The linear system representation allows us to relate small time local controllability and observability of a general nonlinear control system to the controllability and observability of the lifted linear system. Finally, we define the resiliency of the underlying power grid in terms of the controllability and observability gramians of the lifted linear system. We illustrate the proposed approach to compute the resiliency metrics on time-series data obtained from a microgrid.

koopman operator, resilience, control↗

NASA NTRS2014

The Potassium-Argon Laser Experiment (KarLE): In Situ Geochronology for Mars and Beyond

The search for life in the solar system depends upon discovering the right moments in planetary evolution: when habitable environments existed, when they declined, and when geologic processes operated to preserve traces of life after death. However, an incomplete knowledge of absolute Martian geochronology limits our ability to understand the timing of Martian evolutionary milestones, major climate changes, and stratigraphic epochs [1, 2]. Absolute dating relates these habitability markers to planetarywide geologic, atmospheric, and climate history places, and ties their occurrence to the history of the solar system, especially the Earth-Moon system and the timescale of evolution of life on Earth. KArLE is being developed to anchor the relative timeline of geological events to an absolute chronology that puts Mars into a wider solar system context. KArLE makes its measurements on rock samples that can be obtained by landers or rovers and inserted into a small, mechanically simple chamber. KArLE interrogates the samples using laser-induced breakdown spectrocopy (LIBS), mass spectrometry, and optical imaging. The KArLE experiment is flexible enough to accommodate any partner providing these instrument components, a creative approach that extends the ability of mission payloads to accomplish an additional highly-desirable science measurement for low cost and risk and minimal extra hardware.

Cohen, Barbara A.↗

DOE OSTI2022

Scaling and adiabaticity in a rapidly expanding gluon plasma

In this work we aim to gain qualitative insight on the far-from-equilibrium behavior of the gluon plasma produced in the early stages of a heavy-ion collision. It was recently discovered [1] that the distribution functions of quarks and gluons in QCD effective kinetic theory (EKT) exhibit self-similar “scaling” evolution with time-dependent scaling exponents long before those exponents reach their pre-hydrodynamic fixed-point values. In this work we shed light on the origin of this time-dependent scaling phenomenon in the small-angle approximation to the Boltzmann equation. We first solve the Boltzmann equation numerically and find that time-dependent scaling is a feature of this kinetic theory, and that it captures key qualitative features of the scaling of hard gluons in QCD EKT. We then proceed to study scaling analytically and semi-analytically in this equation. We find that an appropriate momentum rescaling allows the scaling distribution to be identified as the instantaneous ground state of the operator describing the evolution of the distribution function, and the approach to the scaling function is described by the decay of the excited states. That is to say, there is a frame in which the system evolves adiabatically. Furthermore, from the conditions for adiabaticity we can derive evolution equations for the time-dependent scaling exponents. In addition to the known free-streaming and BMSS fixed points, we identify a new “dilute” fixed point when the number density becomes small before hydrodynamization. Corrections to the fixed point exponents in the small-angle approximation agree quantitatively with those found previously in QCD EKT and arise from the evolution of the ratio between hard and soft scales.

72 PHYSICS OF ELEMENTARY PARTICLES AND FIELDS↗

DOE OSTI2025

Analysis of anion exchange membrane water electrolyzer performance and its evolution over time

Understanding water, evolved gas, and ionic transport in membrane-electrode-assemblies (MEAs) is essential for the development of high performance and durable anion exchange membrane water electrolyzers (AEMWEs). This study evaluates the MEA conditioning process, operating conditions, and short-term stability in a 1 M potassium hydroxide (KOH) electrolyte, focusing on the underlying transport phenomena. We observe a significant initial voltage loss in continuous cell operation, which could be associated with gas bubble accumulation, transport layer or flow field passivation, and changes in the catalyst oxidation state. Further, we investigate the effects of materials and operational configurations, including the membrane type and thickness, and the electrolyte flow rate, including KOH being fed to both electrodes as well as to the anode only. Furthermore, the effect of membrane drying temperature on ex situ as well as in situ electrochemical performance is evaluated. Finally, we discuss 700 h of AEMWE operation at 1 A/cm 2 , highlighting the underlying degradation phenomena.

25 ENERGY STORAGE↗

NASA NTRS2003

Increasing the Operational Value of Event Messages

Assessing the health of a space mission has traditionally been performed using telemetry analysis tools. Parameter values are compared to known operational limits and are plotted over various time periods. This presentation begins with the notion that there is an incredible amount of untapped information contained within the mission s event message logs. Through creative advancements in message handling tools, the event message logs can be used to better assess spacecraft and ground system status and to highlight and report on conditions not readily apparent when messages are evaluated one-at-a-time during a real-time pass. Work in this area is being funded as part of a larger NASA effort at the Goddard Space Flight Center to create component-based, middleware-based, standards-based general purpose ground system architecture referred to as GMSEC - the GSFC Mission Services Evolution Center. The new capabilities and operational concepts for event display, event data analyses and data mining are being developed by Lockheed Martin and the new subsystem has been named GREAT - the GMSEC Reusable Event Analysis Toolkit. Planned for use on existing and future missions, GREAT has the potential to increase operational efficiency in areas of problem detection and analysis, general status reporting, and real-time situational awareness.

Li, Zhenping↗

DOE OSTI2025

Efficient Simulation of Open Quantum Systems on NISQ Trapped‐Ion Hardware

Abstract Simulating open quantum systems, which interact with external environments, presents significant challenges on noisy intermediate‐scale quantum (NISQ) devices due to limited qubit resources and noise. In this study, an efficient framework is proposed for simulating open quantum systems on NISQ hardware by leveraging a time‐perturbative Kraus operator representation of the system's dynamics. This approach avoids the computationally expensive Trotterization method and exploits the Lindblad master equation to represent time evolution in a compact form, particularly for systems satisfying specific commutation relations. The efficiency of this method is demonstrated by simulating quantum channels, such as the continuous‐time Pauli channel and damped harmonic oscillators, on NISQ trapped‐ion hardware, including IonQ Harmony and Quantinuum H1‐1. Additionally, hardware‐agnostic error mitigation techniques are introduced, including Pauli channel fitting and quantum depolarizing channel inversion, to enhance the fidelity of quantum simulations. These results show strong agreement between the simulations on real quantum hardware and exact solutions, highlighting the potential of Kraus‐based methods for scalable and accurate simulation of open quantum systems on NISQ devices. This framework opens pathways for simulating more complex systems under realistic conditions in the near term.

Burdine, Colin [Department of Electrical and Compu↗

DOE OSTI2024

Probabilistic machine learning for battery health diagnostics and prognostics—review and perspectives

Abstract Diagnosing lithium-ion battery health and predicting future degradation is essential for driving design improvements in the laboratory and ensuring safe and reliable operation over a product’s expected lifetime. However, accurate battery health diagnostics and prognostics is challenging due to the unavoidable influence of cell-to-cell manufacturing variability and time-varying operating circumstances experienced in the field. Machine learning approaches informed by simulation, experiment, and field data show enormous promise to predict the evolution of battery health with use; however, until recently, the research community has focused on deterministic modeling methods, largely ignoring the cell-to-cell performance and aging variability inherent to all batteries. To truly make informed decisions regarding battery design in the lab or control strategies for the field, it is critical to characterize the uncertainty in a model’s predictions. After providing an overview of lithium-ion battery degradation, this paper reviews the current state-of-the-art probabilistic machine learning models for health diagnostics and prognostics. Details of the various methods, their advantages, and limitations are discussed in detail with a primary focus on probabilistic machine learning and uncertainty quantification. Last, future trends and opportunities for research and development are discussed.

25 ENERGY STORAGE↗

NASA NTRS2018

A First Look at the Evolution of Flight Crew Requirements for Emerging Market Aircraft

This is an exciting time for aviation. New vehicle and airspace technologies promise large increases in the number of aircraft in operation. One critical technology for these emerging markets is the increased use of automated systems to reduce pilot skill, training, and proficiency requirements. While the use of these systems promises to reduce or eliminate pilot functions in the long-term, the technology development for the required functions will necessitate a phased transition. The transition to, and adoption of automated systems will generate new safety challenges. This paper is a first look at a model to help frame flight crew functions for evaluation of future operational requirements. The model is intended to provide required flight crew functions regardless of whether the functions are performed by human or artificial agent. It is hoped that the model will be useful in identifying safety challenges and enabling a safe transition for the new aviation markets. The paper presents some background for a model for framing the flight crew function model and some thoughts about next steps.

safety-critical automation↗

NASA NTRS1985

A model for the evolution of on-orbit manmade debris environment

Man-made debris in low-Earth orbit (LEO) and the conduct of operations/procedures which leave debris in orbit are discussed. With continued deposition and larger vehicles and longer times on orbit for LEO operations, the probability of collisions between such vehicles and some member of the debris population becomes large. Because the collisions will occur at very large relative speeds, a small object which would not normally be considered a hazard might pose a lethal threat to an operating spacecraft. Future debris states must be deduced from an evaluation of many models using a Monte Carlo method for future deposition events. A model for the population evolution is presented and results of model calculations are discussed. Contributions to the population which may be expected to arise from on-orbit collisions and explosions are examined. Results are presented as models for future space usage as an extrapolation of usage in the past, for an era of enhanced space usage, and for an era in which antisatellite tests provide a debris contribution.

Reynolds, R. C.↗

NASA NTRS2007

Impact of MODIS High-Resolution Sea-Surface Temperatures on WRF Forecasts at NWS Miami, FL

Over the past few years,studies at the Short-term Prediction Research and Transition (SPoRT) Center have suggested that the use of Moderate Resolution Imaging Spectroradiometer (MODIS) composite sea-surface temperature (SST) products in regional weather forecast models can have a significant positive impact on short-term numerical weather prediction in coastal regions. The recent paper by LaCasse et al. (2007, Monthly Weather Review) highlights lower atmospheric differences in regional numerical simulations over the Florida offshore waters using 2-km SST composites derived from the MODIS instrument aboard the polar-orbiting Aqua and Terra Earth Observing System satellites. To help quantify the value of this impact on NWS Weather Forecast Offices (WFOs), the SPoRT Center and the NWS WFO at Miami, FL (MIA) are collaborating on a project to investigate the impact of using the high-resolution MODIS SST fields within the Weather Research and Forecasting (WRF) prediction system. The scientific hypothesis being tested is: More accurate specification of the lower-boundary forcing within WRF will result in improved land/sea fluxes and hence, more accurate evolution of coastal mesoscale circulations and the associated sensible weather elements. The NWS MIA is currently running the WRF system in real-time to support daily forecast operations, using the National Centers for Environmental Prediction Nonhydrostatic Mesoscale Model dynamical core within the NWS Science and Training Resource Center's Environmental Modeling System (EMS) software; The EMS is a standalone modeling system capable of downloading the necessary daily datasets, and initializing, running and displaying WRF forecasts in the NWS Advanced Weather Interactive Processing System (AWIPS) with little intervention required by forecasters. Twenty-seven hour forecasts are run daily with start times of 0300,0900, 1500, and 2100 UTC on a domain with 4-km grid spacing covering the southern half of Florida and the far western portions of the Bahamas, the Florida Keys, the Straights of Florida, and adjacent waters of the Gulf of Mexico and Atlantic Ocean. Each model run is initialized using the Local Analysis and Prediction System (LAPS) analyses available in AWIPS, invoking the diabatic. "hot-start" capability. In this WRF model "hot-start", the LAPS-analyzed cloud and precipitation features are converted into model microphysics fields with enhanced vertical velocity profiles, effectively reducing the model spin-up time required to predict precipitation systems. The SSTs are initialized with the NCEP Real-Time Global (RTG) analyses at l/12 degree resolution (approx. 9 km); however, the RTG product does not exhibit fine-scale details consistent with its grid resolution. SPoRT is conducting parallel WRF EMS runs identical to the operational runs at NWS MIA in every respect except for the use of MODIS SST composites in place of the RTG product as the initial and boundary conditions over water. The MODIS SST composites for initializing the SPoRT WRF runs are generated on a 2-km grid four times daily at 0400, 0700, 1600, and 1900 UTC, based on the times of the overhead passes of the Aqua and Terra satellites. The incorporation of the MODIS SST composites into the SPoRTWRF runs is staggered such that the 0400UTC composite initializes the 0900 UTC WRF, the 0700 UTC composite initializes the 1500 UTC WRF, the 1600 UTC composite initializes the 2100 UTC WRF, and the 1900 UTC composite initializes the 0300 UTC WRF. A comparison of the SPoRT and Miami forecasts is underway in 2007, and includes quantitative verification of near-surface temperature, dewpoint, and wind forecasts at surface observation locations. In addition, particular days of interest are being analyzed to determine the impact of the MODIS SST data on the development and evolution of predicted sea/land-breeze circulations, clouds, and precipitation. This paper will present verification results comparing the NWS MIA forecasts the SPoRT experimental WRF forecasts, and highlight any substantial differences noted in the predicted mesoscale phenomena.

Case, Jonathan L.↗

DOE OSTI2023

Physics-based Induced Earthquake Forecasting: Process Understanding, and Hazards Mitigation

Disposal of saltwater co-produced with oil and gas is linked to elevated seismicity in the Central and Midwest US. There is a concern that these events may lead to widespread damage and an overall increase in seismicity. Thus an improved understanding of the spatially and temporally variable deformation and stress field associated with fluid injection operation is critically necessary for evaluating time-varying seismic hazards. Despite the improvements in seismic monitoring capacity and the resulting decrease in the magnitude detection threshold, estimates of induced earthquake probability remain elusive due to insufficient models incapable of accounting for the complex physics governing the process of induced seismicity. The proposed research effort will comprehensively analyze, integrate, and interpret geodetic, injection, and seismic data in the vicinity of the injection sites in Oklahoma to resolve the 4-dimensional distribution of pore pressure and stress in the shallow crust. This project, in particular, is focused on exploring the statistical relation between injection operation and increased earthquake hazard. The amplitude of and the extent to which pore pressure changes are determined by some factors, in particular, the hydrogeological properties of the rocks, such as diffusivity. Thus the available deformation data will be used to constrain hydrogeological properties of the medium, to accurately resolve the evolution of crustal stresses due to fluid injection. Having the time-varying models of stress changes, a statistical framework will be implemented to estimate the time-dependent probability of large earthquakes on the nearby fault systems. These data and models help to improve seismic hazard estimates and aid in constructing operational-induced earthquake forecast models. This information can also be integrated into the updated U.S. National Seismic Hazard Map, which local communities and authorities use in their earthquake risk estimates and mitigation efforts.

58 GEOSCIENCES↗

DOE OSTI2024

Perturbative quantum evolution of the gravitational state and dressing in general backgrounds

This paper sets up a perturbative treatment of the evolving quantum state of a gravitational system, in a Schrödinger-like picture, working about a general background. This connects gauge symmetry, the constraints, gravitational dressing, and evolution. Starting with a general time slicing, we give a simple derivation of the relation between the constraints, the Hamiltonian, and its well-known boundary term. Among different approaches to quantization with constraints, we focus on a “gauge-invariant canonical quantization,” which is developed perturbatively in the gravitational coupling. The leading-order solution of the constraints (including the Wheeler-DeWitt equation) for perturbations about the background is given in terms of an explicit construction of gravitational dressings built using certain generalized Green’s functions; different such dressings corresponding to adding propagating gravitational waves to a particular solution of the constraints. Dressed operators commute with the constraints, expressing their gauge invariance, and have an algebraic structure differing significantly from the undressed operators of the underlying field theory. These operators can act on the vacuum to create dressed states, and evolution of general such states is then generated by the boundary Hamiltonian, and alternately may be characterized using other relational observables. This provides a concrete approach to studying perturbative time evolution, including the leading gravitational backreaction, of quantum states of black holes with flat or anti–de-Sitter asymptotics, for example on horizon-crossing slices. This description of evolution in turn provides a starting point for investigating possibly important corrections to quantum evolution, that go beyond quantized general relativity. Published by the American Physical Society 2024

72 PHYSICS OF ELEMENTARY PARTICLES AND FIELDS↗

NASA NTRS1994

Planetary system evolution and the Vega stars: The potential for ESA's Infrared Space Observatory

ESA's Infrared Space Observatory (ISO), scheduled for launch within the next 2-3 years, will place a complement of powerful infrared imagers and spectrometers into high orbit, with an operational life anticipated to be about 18 months. During this time, numerous scientific investigations of every conceivable astrophysical target will be made. The purpose of this paper is to consider the instrumental complement in terms of specific observations of Vega-like systems with cold, infrared excesses, in order to investigate problems relating to the evolution of planetary systems, and to optimize the scientific results possible with ISO on such topics.

Stencel, Robert E.↗

DOE OSTI2022

Degrade-Repair Cycle of a Fuel-Forming Photoelectrode

Artificial leaves that produce fuels using sunlight hold promise for sustainably powering the planet, but they require advance- ments in energetic efficiency, cost effectiveness, and operational durability. Herein, we showcase the application of combined surface- sensitive spectroscopic techniques to durability studies that characterize structural changes accompanying functional degradation and go beyond just observing changes in function over time. Further, the photoelectrodes used in this work feature a polymeric surface coating functionalized with molecular complexes that catalyze the hydrogen evolution reaction. Using a polymeric layer to interface the light-harvesting component with catalytic sites enables reassembly of catalysts that detach during operation, establishing a degrade-repair cycle.

14 SOLAR ENERGY↗

DOE OSTI2022

Discovering causal structure with reproducing-kernel Hilbert space ε -machines

We merge computational mechanics’ definition of causal states (predictively equivalent histories) with reproducing-kernel Hilbert space (RKHS) representation inference. The result is a widely applicable method that infers causal structure directly from observations of a system’s behaviors whether they are over discrete or continuous events or time. A structural representation—a finite- or infinite-state kernel ϵ-machine—is extracted by a reduced-dimension transform that gives an efficient representation of causal states and their topology. In this way, the system dynamics are represented by a stochastic (ordinary or partial) differential equation that acts on causal states. We introduce an algorithm to estimate the associated evolution operator. Paralleling the Fokker–Planck equation, it efficiently evolves causal-state distributions and makes predictions in the original data space via an RKHS functional mapping. We demonstrate these techniques, together with their predictive abilities, on discrete-time, discrete-value infinite Markov-order processes generated by finite-state hidden Markov models with (i) finite or (ii) uncountably infinite causal states and (iii) continuous-time, continuous-value processes generated by thermally driven chaotic flows. The method robustly estimates causal structure in the presence of varying external and measurement noise levels and for very high-dimensional data.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗

DOE OSTI2024

Robust Restoration From Cyber-Physical Attacks in Active Distribution Grids With Grid-Edge IBRs

The inverter-based resources (IBRs) have enabled the integration of renewable energy at the grid edge with enhanced control capabilities to support the reliable operation of power grids. Different control frameworks, such as hierarchical or distributed architecture, have been proposed with the expansion of cyber networks for real-time monitoring and control. This evolution of critical infrastructure into cyber-physical systems also brings more vulnerabilities for the broadened attack surfaces, and significantly increases the possibility of physical system failures or outages caused by cyberattacks. Among tremendous efforts in the defense-in-depth approach, it remains challenging to provide prompt detection and accurate location of attack entry points or paths. Therefore, the prevailing restoration framework may struggle to fully consider the cyber-physical interdependence, successfully isolate the compromised cyber and physical components, and safely recover the systems without the potential risks leading to secondary outages. This paper is motivated to develop a cyber-physical restoration framework for distribution grids to recover from cyber attacks by harnessing grid-edge IBRs. The framework is first built on the operational guidelines of IBRs considering the compromised cyber layer. Then, an ambiguity set is established to represent the uncertainty of attack scenarios and their possibility levels. Next, a distributionally robust optimization model is developed to provide the optimal load restoration strategy across all scenarios. The effectiveness of the proposed model is demonstrated through various use cases on the modified IEEE 13-node and 123-node test systems. Finally, simulation results demonstrate the effectiveness and advancement of developed post-attack restoration strategies.

Cybersecurity↗

DOE OSTI2020

The cosmological bootstrap: inflationary correlators from symmetries and singularities

Scattering amplitudes at weak coupling are highly constrained by Lorentz invariance, locality and unitarity, and depend on model details only through coupling constants and the particle content of the theory. For example, four-particle amplitudes are analytic for contact interactions and have simple poles with appropriately positive residues for tree-level exchange. In this paper, we develop an understanding of inflationary correlators which parallels that of flat-space scattering amplitudes. Specifically, we study slow-roll inflation with weak couplings to extra massive particles, for which all correlation functions are controlled by an approximate conformal symmetry on the boundary of the spacetime. After systematically classifying all possible contact terms in de Sitter space, we derive an analytic expression for the four-point function of conformally coupled scalars mediated by the tree-level exchange of massive scalars. Conformal symmetry implies that the correlator satisfies a pair of differential equations with respect to spatial momenta, encoding bulk time evolution in purely boundary terms. The absence of unphysical singularities (and the correct normalization of physical ones) completely fixes this correlator. Moreover, a “spin-raising” operator relates it to the correlators associated with the exchange of particles with spin, while “weight-shifting” operators map it to the four-point function of massless scalars. We explain how these de Sitter four-point functions can be perturbed to obtain inflationary three-point functions. Using our formalism, we reproduce many classic results in the literature, such as the three-point function of slow-roll inflation, and provide a complete classification of all inflationary three- and four-point functions arising from weakly broken conformal symmetry. Remarkably, the inflationary bispectrum associated with the exchange of particles with arbitrary spin is completely characterized by the soft limit of the simplest scalar-exchange four-point function of conformally coupled scalars and a series of contact terms. Finally, we demonstrate that the inflationary correlators contain flat-space scattering amplitudes via a suitable analytic continuation of the external momenta, which can also be directly connected with the signals for particle production seen in the squeezed limit.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗

DOE OSTI2020

Optimized Lie–Trotter–Suzuki decompositions for two and three non-commuting terms

Lie–Trotter–Suzuki decompositions are an efficient way to approximate operator exponentials exp ( t H ) when H is a sum of n (non-commuting) terms which, individually, can be exponentiated easily. They are employed in time-evolution algorithms for tensor network states, digital quantum simulation protocols, path integral methods like quantum Monte Carlo, and splitting methods for symplectic integrators in classical Hamiltonian systems. Here, we provide optimized decompositions up to order t 6 . The leading error term is expanded in nested commutators (Hall bases) and we minimize the 1-norm of the coefficients. For n = 2 terms, several of the optima we find are close to those in McLachlan (1995). Generally, our results substantially improve over unoptimized decompositions by Forest, Ruth, Yoshida, and Suzuki. We explain why these decompositions are sufficient to efficiently simulate any one- or two-dimensional lattice model with finite-range interactions. This follows by solving a partitioning problem for the interaction graph.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗