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DOE OSTI2024

Complexity of many-body interactions in transition metals via machine-learned force fields from the TM23 data set

Abstract This work examines challenges associated with the accuracy of machine-learned force fields (MLFFs) for bulk solid and liquid phases ofd-block elements. In exhaustive detail, we contrast the performance of force, energy, and stress predictions across the transition metals for two leading MLFF models: a kernel-based atomic cluster expansion method implemented using sparse Gaussian processes (FLARE), and an equivariant message-passing neural network (NequIP). Early transition metals present higher relative errors and are more difficult to learn relative to late platinum- and coinage-group elements, and this trend persists across model architectures. Trends in complexity of interatomic interactions for different metals are revealed via comparison of the performance of representations with different many-body order and angular resolution. Using arguments based on perturbation theory on the occupied and unoccupieddstates near the Fermi level, we determine that the large, sharpddensity of states both above and below the Fermi level in early transition metals leads to a more complex, harder-to-learn potential energy surface for these metals. Increasing the fictitious electronic temperature (smearing) modifies the angular sensitivity of forces and makes the early transition metal forces easier to learn. This work illustrates challenges in capturing intricate properties of metallic bonding with current leading MLFFs and provides a reference data set for transition metals, aimed at benchmarking the accuracy and improving the development of emerging machine-learned approximations.

Chemistry↗

DOE OSTI2023

Fredkin Staircase: An Integrable System with a Finite-Frequency Drude Peak

We introduce and explore an interacting integrable cellular automaton, the Fredkin staircase, that lies outside the existing classification of such automata, and has a structure that seems to lie beyond that of any existing Bethe-solvable model. The Fredkin staircase has two families of ballistically propagating quasiparticles, each with infinitely many species. Despite the presence of ballistic quasiparticles, charge transport is diffusive in the d.c. limit, albeit with a highly non- gaussian dynamic structure factor. Remarkably, this model exhibits persistent temporal oscillations of the current, leading to a delta-function singularity (Drude peak) in the a.c. conductivity at nonzero frequency. Here, we analytically construct an extensive set of operators that anticommute with the time-evolution operator; the existence of these operators both demonstrates the integrability of the model and allows us to lower-bound the weight of this finite-frequency singularity.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗

DOE OSTI2026

Chemoproteomic Elucidation of β-Lactam Drug Targets in Mycobacterium abscessus

The pathogen Mycobacterium abscessus (Mab) can cause severe and difficult-to-treat chronic lung infections. Despite the rising incidence and clinical concern of Mab infections, treatment options are limited and often ineffective. Treatment is complicated by Mab’s ability to persist in a nonreplicating, drug-resistant state. Several β-lactam antibiotics are potently bactericidal against Mab but are underutilized because their molecular mechanisms of action against Mab are incompletely understood. In the current study, we used β-lactam-derived activity-based probes and chemoproteomics to report the first comprehensive list of Mab enzymes targeted by β-lactams. We compared β-lactam targets across two Mab subspecies in actively replicating and nonreplicating cultures, using a new carbon starvation model of persistence. We identified 17 targets that were active in every condition tested, seven of which were previously unknown to bind β-lactams. Lastly, we characterized the β-lactamase activity and β-lactam inhibition profiles of nine Mab enzymes, demonstrating that imipenem inhibits these targets more effectively than cefoxitin. These findings demonstrate β-lactam target engagement in persistent Mab and provide clarity on the mechanisms of action of clinically relevant β-lactams in Mab, crucial steps toward fully realizing their potential for treating infections caused by this opportunistic pathogen.

Mycobacterium abscessus↗

DOE OSTI2022

Toward data assimilation of ship-induced aerosol–cloud interactions

Satellite imagery can detect temporary cloud trails or ship tracks formed from aerosols emitted from large ships traversing our oceans, a phenomenon that global climate models cannot directly reproduce. Ship tracks are observable examples of marine cloud brightening, a potential solar climate intervention that shows promise in helping combat climate change. In this paper, we demonstrate a simulation-based approach in learning the behavior of ship tracks based upon a novel stochastic emulation mechanism. Our method uses wind fields to determine the movement of aerosol–cloud tracks and uses a stochastic partial differential equation (SPDE) to model their persistence behavior. This SPDE incorporates both a drift and diffusion term which describes the movement of aerosol particles via wind and their diffusivity through the atmosphere, respectively. We first present our proposed approach with examples using simulated wind fields and ship paths. We then successfully demonstrate our tool by applying the approximate Bayesian computation method-sequential Monte Carlo for data assimilation.

54 ENVIRONMENTAL SCIENCES↗

DOE OSTI2023

Quantum Dynamics of Attractive and Repulsive Polarons in a Doped MoSe 2 Monolayer

When mobile impurities are introduced and coupled to a Fermi sea, new quasiparticles known as Fermi polarons are formed. There are two interesting, yet drastically different regimes of the Fermi polaron problem: (i) the attractive polaron (AP) branch connected to pairing phenomena spanning the crossover from BCS superfluidity to the Bose-Einstein condensation of molecules and (ii) the repulsive branch (RP), which underlies the physics responsible for Stoner’s itinerant ferromagnetism. Here, we study Fermi polarons in two-dimensional systems, where many questions and debates regarding their nature persist. The model system we investigate is a doped MoSe2 monolayer. We find the observed AP-RP energy splitting and the quantum dynamics of attractive polarons agree with the predictions of polaron theory. As the doping density increases, the quantum dephasing of the attractive polarons remains constant, indicative of stable quasiparticles, while the repulsive polaron dephasing rate increases nearly quadratically. The dynamics of Fermi polarons are of critical importance for understanding the pairing and magnetic instabilities that lead to the formation of rich quantum phases found in a wide range of physical systems including nuclei, cold atomic gases, and solids.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗

DOE OSTI2023

Autonomous MultiScale Library

AMSLib provides infrastructure to tightly couple multi-scale physics simulation code with ML surrogate model inference. It provides a wholistic runtime execution paradigm to supports uncertainty quantification, surrogate model inference, persistent data storing throughout the execution of a simulation.

Bhatia, Harsh↗

DOE OSTI2025

Hydroboost

HydroBoost is the most realistic revenue optimization tool for the hybridization of hydropower and battery energy storage systems to date. The innovative representation of how operators actually schedule hydropower in practice results in more realistic predictions of revenue and operations. Unlike other optimization tools, HydroBoost generates forecast energy prices with uncertainty to use in the optimization. This allows HydroBoost to give users a range of potential revenue with an upper bound using the perfect foresight pricing and a lower bound using a naive persistence forecast model. Additional forecast can be generated and used in the optimization, such as additive models, random forest, and neural networks to give further insight into potential revenue. HydroBoost has been designed to be applicable for both run-of-river and reservoir storage sites. The primary focus is on the day-ahead market and requires year-long data with an hour time-step. All time-series input and constraints are contained in an Excel worksheet for convince. The user will run the forecasting generation first with a Python script to give the optimization model the necessary requirements. Next the optimization is ran using Julia and results are generated and stored into a directory as csv files. HydroBoost includes an additional module to generate figures based on the results of the optimization simulation. The results help analyze the results and users to draw insights into how the hydro and battery systems are operated and the revenue each is producing. Additionally, the difference between the perfect foresight model and models that include forecast can easily be inspected.

Phillips, TylerB. [Idaho National Laboratory (INL)↗

DOE OSTI2025

Topological Signatures of Adversaries in Multimodal Alignments

Topological Data Analysis for Adversarial Detection (LANL O4937) - Detects adversarial examples in vision-language models using persistent homology and two-sample testing. Combines TDA features from CLIP embeddings with statistical methods (ME, SCF, SAMMD, C2ST) for robust detection across ImageNet, CIFAR-10/100.

Bhattarai, Manish↗

NASA NTRS2020

Fit2Fly: A Proof of Concept for Testing the Commercial Feasibility of Unmanned Aerial System Operations

As autonomous Unmanned Aerial Systems (UAS) become more prevalent, improvements in airworthiness assessments, data security, establishing vehicle trust, and more will become necessary to make fleet operations of these systems routine. Currently, these are verified for every UAS vehicle through a time-intensive manual inspection performed by human individuals. This process becomes infeasible when introduced into large-scale operations, so the Fit2Fly project is attempting to address these concerns. Fit2Fly is a multi-year project with a large scope, so we chose to narrow our focus to building a proof-of-concept feasibility simulation in tandem with physical UAS demonstration. This work resulted in a software simulation capable of running asynchronous commercial operations with persistent data modeling in coordination with several autonomous drones using integrated radio and GPS configurations.

Ryan Bonk↗

NASA NTRSDate not supplied

A Distributed Simulation-to-Flight Framework to Support Investigating Trust/Trustworthiness in Multi-Agent Systems

As autonomous systems continue to grow both in use and complexity, the necessity for robust and extensible simulation-to-flight frameworks is paramount for establishing an effective architecture for autonomous systems. Hardware test flights are time-consuming and cost prohibitive during early system design and development. Simulation environments can be useful tools to accelerate algorithm development and testing. However, transitions from simulation to flight (sim-to-flight) can be challenging, unless systems are designed with this transition in mind and with the necessary capabilities built into the architecture and framework. One of the objectives of Autonomy Teaming and TRAjectories for Complex Trusted Operational Reliability (ATTRACTOR) was to design and develop a distributed mixed-reality simulation environment to begin establishing a basis for certification of autonomous systems via research into trust and trustworthiness. ATTRACTOR’s objective was to construct computational concepts of trustworthiness and justifiable trust in multi-agent autonomous teams, to inform future certification of safety-critical and time-critical autonomous systems in aviation. In this paper, we present an autonomous systems architecture and development framework paired with a persistent distributed modeling and simulation (ModSim) environment for test and evaluation of autonomous systems. They were designed under ATTRACTOR in order to measure and establish trustworthiness and trust in single-and multi-agent human-machine systems whether these machines are fixed-wing general aviation, rotary-wing Unmanned Aerial Vehicles (UAVs), ground rovers, or even spacecraft. The Autonomous Entity Operational Network (AEON) framework enables autonomous system development with an easily extensible collection of libraries and plug-n-play nodes facilitated by the Data Distribution Service (DDS) communication protocol standard. The Baseline Environment for Autonomous Modeling (BEAM) simulation environment is a distributed mixed-reality Unity™-based environment built around the same DDS communication paradigm allowing for easy integration with AEON-based autonomous applications, enabling sim-to-flight with minimal configuration changes. Using AEON and BEAM, source code that runs in simulation ports directly to hardware and has successfully flown in the National Airspace System (NAS) at NASA LaRC many times over the lifetime of ATTRACTOR.

Benjamin N Kelley↗

NASA NTRSDate not supplied

A Distributed Simulation-to-Flight Framework to Support Investigating Trust/Trustworthiness in Multi-Agent Systems

As autonomous systems continue to grow both in use and complexity, the necessity for robust and extensible simulation-to-flight methods is paramount for establishing an effective architecture for autonomous systems. A fundamental objective of the ATTRACTOR (Autonomy Teaming and TRAjectories for Complex Trusted Operational Reliability) project was to design and develop a distributed mixed-reality simulation environment to begin establishing a basis for certification of autonomous systems via research into trust and trustworthiness. In this paper, we present an autonomous systems architecture and development framework paired with a persistent distributed modeling and simulation environment for test and evaluation of autonomous systems. The Autonomous Entity Operations Network (AEON) framework enables autonomous system development with an easily extensible collection of libraries and plug-n-play nodes facilitated by the Data Distribution Service (DDS) communication protocol standard. The Baseline Environment for Autonomous Modeling (BEAM) simulation environment is a distributed mixed-reality Unity™-based environment built around the same DDS communication paradigm allowing for easy integration with AEON-based autonomous applications. They were designed under ATTRACTOR in order to measure and establish trustworthiness and trust in single- and multi-agent human-machine systems whether these machines are fixed-wing general aviation, rotary-wing Unmanned Aerial Vehicles (UAVs), ground rovers, or even spacecraft. Together AEON and BEAM enable sim-to-flight with minimal configuration changes. By using AEON and BEAM, source code that runs in simulation ports directly to hardware and has successfully flown in the lab and in the National Airspace System (NAS) at NASA LaRC many times over the lifetime of ATTRACTOR.

Benjamin N Kelley↗

NASA NTRSDate not supplied

A Distributed Simulation-to-Flight Framework to Support Investigating Trust/Trustworthiness in Multi-Agent Systems

Benjamin N Kelley↗

NASA NTRS1999

Migration of lymphocytes on fibronectin-coated surfaces: temporal evolution of migratory parameters

Lymphocytes typically interact with implanted biomaterials through adsorbed exogenous proteins. To provide a more complete characterization of these interactions, analysis of lymphocyte migration on adsorbed extracellular matrix proteins must accompany the commonly performed adhesion studies. We report here a comparison of the migratory and adhesion behavior of Jurkat cells (a T lymphoblastoid cell line) on tissue culture treated and untreated polystyrene surfaces coated with various concentrations of fibronectin. The average speed of cell locomotion showed a biphasic response to substrate adhesiveness for cells migrating on untreated polystyrene and a monotonic decrease for cells migrating on tissue culture-treated polystyrene. A modified approach to the persistent random walk model was implemented to determine the time dependence of cell migration parameters. The random motility coefficient showed significant increases with time when cells migrated on tissue culture-treated polystyrene surfaces, while it remained relatively constant for experiments with untreated polystyrene plates. Finally, a cell migration computer model was developed to verify our modified persistent random walk analysis. Simulation results suggest that our experimental data were consistent with temporally increasing random motility coefficients.

NASA Program Fundamental Space Biology↗

DOE OSTI2024

Power modeling of degraded PV systems: Case studies using a dynamically updated physical model (PV-Pro)

Power modeling, widely applied for health monitoring and power prediction, is crucial for the efficiency and reliability of Photovoltaic (PV) systems. The most common approach for power modeling uses a physical equivalent circuit model, with the core challenge being the estimation of model parameters. Traditional parameter estimation either relies on datasheet information, which does not reflect the system's current health status, especially for degraded PV systems, or requires additional I-V characterization, which is generally unavailable for large-scale PV systems. Thus, we build upon our previously developed tool, PV-Pro (originally proposed for degradation analysis), to enhance its application for power modeling of degraded PV systems. PV-Pro extracts model parameters from production data without requiring I-V characterization. This dynamic model, periodically updated, can closely capture the actual degradation status, enabling precise power modeling. PV-Pro is compared with popular power modeling techniques, including persistence, nominal physical, and various machine learning models. The results indicate that PV-Pro achieves outstanding power modeling performance, with an average nMAE of 1.4 % across four field-degraded PV systems, reducing error by 17.6 % compared to the best alternative technique. Furthermore, PV-Pro demonstrates robustness across different seasons and severities of degradation. The tool is available as a Python package at https://github.com/DuraMAT/pvpro.

14 SOLAR ENERGY↗

DOE OSTI2023

Biomass-burning smoke's properties and its interactions with marine stratocumulus clouds in WRF-CAM5 and southeastern Atlantic field campaigns

Abstract. A large part of the uncertainty in climate projections comes from uncertain aerosol properties and aerosol–cloud interactions as well as the difficulty in remotely sensing them. The southeastern Atlantic functions as a natural laboratory to study biomass-burning smoke and to constrain this uncertainty. We address these gaps by comparing the Weather Research and Forecasting with Chemistry Community Atmosphere Model (WRF-CAM5) to the multi-campaign observations ORACLES (ObseRvations of Aerosols above CLouds and their intEractionS), CLARIFY (CLoud–Aerosol–Radiation Interaction and Forcing), and LASIC (Layered Atlantic Smoke Interactions with Clouds) in the southeastern Atlantic in August 2017 to evaluate a large range of the model's aerosol chemical properties, size distributions, processes, and transport, as well as aerosol–cloud interactions. Overall, while WRF-CAM5 is able to represent smoke properties and transport, some key discrepancies highlight the need for further analysis. Observations of smoke composition show an overall decrease in aerosol mean diameter as smoke ages over 4–12 d, while the model lacks this trend. A decrease in the mass ratio of organic aerosol (OA) to black carbon (BC), OA:BC, and the OA mass to carbon monoxide (CO) mixing ratio, OA:CO, suggests that the model is missing processes that selectively remove OA from the particle phase, such as photolysis and heterogeneous aerosol chemistry. A large (factor of ∼2.5) enhancement in sulfate from the free troposphere (FT) to the boundary layer (BL) in observations is not present in the model, pointing to the importance of properly representing secondary sulfate aerosol formation from marine dimethyl sulfide and gaseous SO2 smoke emissions. The model shows a persistent overprediction of aerosols in the marine boundary layer (MBL), especially for clean conditions, which multiple pieces of evidence link to weaker aerosol removal in the modeled MBL than reality. This evidence includes several model features, such as not representing observed shifts towards smaller aerosol diameters, inaccurate concentration ratios of carbon monoxide and black carbon, underprediction of heavy rain events, and little evidence of persistent biases in modeled entrainment. The average below-cloud aerosol activation fraction (NCLD/NAER) remains relatively constant in WRF-CAM5 between field campaigns (∼0.65), while it decreases substantially in observations from ORACLES (∼0.78) to CLARIFY (∼0.5), which could be due to the model misrepresentation of clean aerosol conditions. WRF-CAM5 also overshoots an observed upper limit on liquid cloud droplet concentration around NCLD= 400–500 cm−3 and overpredicts the spread in NCLD. This could be related to the model often drastically overestimating the strength of boundary layer vertical turbulence by up to a factor of 10. We expect these results to motivate similar evaluations of other modeling systems and promote model development to reduce critical uncertainties in climate simulations.

54 ENVIRONMENTAL SCIENCES↗

NASA NTRS2021

Improved Representation of Atmospheric Dynamics in CMIP6 Models Removes Climate Sensitivity Dependence on Hadley Cell Climatological Extent

The persistent inter-model spread in the response of global mean surface temperature to increased CO. (known as the “Equilibrium Climate Sensitivity”, or “ECS”) is a crucial problem across model generations. This work examines the influence of the models’ present-day atmospheric circulation climatologies, and the accompanying climatological cloud radiative effects, in explaining that spread. We analyze the Coupled Model Intercomparison Project Phase 6 (CMIP6) models and _nd that they simulate a more poleward, and thus more realistic, edge of the Hadley Circulation (HC) in the SouthernHemisphere than the CMIP5 models, although the climatological shortwave cloud radiative effects are similar in the two generations of models. A few CMIP5 models with extreme equatorward biases in the HC edge exhibited high ECS due to strong Southern midlatitude shortwave cloud radiative warming in response to climate change, suggesting an ECS dependence on HC position. We find that such constraint no longer holds for the CMIP6 models, due to absence of models with extreme HC climatologies. In spite of this, however, the CMIP6 models show an increased spread in ECS, with more models in the high ECS range. Additionally, an improved representation of the climatological jet dynamics does not lead to a new emergent constraint in the CMIP6 models either.

Equilibrium Climate Sensitivity↗

DOE OSTI2023

Predicting spring phenology in deciduous broadleaf forests: NEON phenology forecasting community challenge

Accurate models are important to predict how global climate change will continue to alter plant phenology and near-term ecological forecasts can be used to iteratively improve models and evaluate predictions that are made a priori. The Ecological Forecasting Initiative's National Ecological Observatory Network (NEON) Forecasting Challenge, is an open challenge to the community to forecast daily greenness values, measured through digital images collected by the PhenoCam Network at NEON sites before the data are collected. For the first round of the challenge, which is presented here, we forecasted canopy greenness throughout the spring at eight deciduous broadleaf sites to investigate when, where, and for what model type phenology forecast skill is highest. A total of 192,536 predictions were submitted, representing eighteen models, including a persistence and a day of year mean null models. We found that overall forecast skill was highest when forecasting earlier in the greenup curve compared to the end, for shorter lead times, for sites that greened up earlier, and when submitting forecasts during times other than near budburst. The models based on day of year historical mean had the highest predictive skill across the challenge period. In this first round of the challenge, by synthesizing across forecasts, we started to elucidate what factors affect the predictive skill of near-term phenology forecasts.

54 ENVIRONMENTAL SCIENCES↗

NASA NTRS1993

Aerospace devices for magnetic replicas

Retained persistent magnetic field has been studied and improved in the superconductor YBa2Cu3O7 (Y123). During the study, trapped magnetic field, B(t), has been increased by over a factor of 10(exp 5). Methods used to improve magnetic field trapping were principally: (1) the adoption of the Melt Texturing process to increase grain size; (2) the addition of excess Y to disperse deposits of Y2BaCuO5 (Y211) and again increase grain size; (3) irradiation with high energy particles including 1H+, 3He++, 4He++, and fission fragments; and (4) utilizing temperatures below 77 K has also been quantified as a way to increase trapped field. In addition, in our study of B(t), we have found laws governing creep, activation, temperature dependence, creep vs. current flow, etc. In the range 20 K less than or equal to T less than or equal to 65 K, and for B less than 10 Tesla, a simple empirical relationship was found: B(trap) (T2) = B(trap) (T1) ((Tc - T2)/(Tc - T1))squared where Tc is the critical temperature. The highest experimental trapped field was B(trap) = 3.96 Tesla, at 65 K. We believe this to be the highest persistent field ever produced, by any method. A two component model of the persistent currents has been developed. This accurately reproduces the data, using as parameters only the magnitude of a constant surface current, J(s), and a constant volume current J(v). The model successfully predicts B(t) (xyz) for the case of maximum trapped field, for all samples observed. It has also been extended to describe the unsaturated case either zero field cooled, or field cooled. Loss of strap with time has been studied for the critical state (Bt,max), and non critical state (Bt less than Bt,max), for times from a few minutes to a few months, for unirradiated material, for irradiation by 1H+, 3He++, 4He++, high z projectiles, and neutrons, and for all materials used in the overall study. We conclude that: (1) multi Tesla trapped fields are attained; (2) fields over 10 T are achievable; (3) creep is not a large problem; (4) application is feasible to motors, generators, magnets for particle beam optics, separators, levitating bearings, energy storage, shielding, and transportation.

Weinstein, Roy↗