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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 OSTI2020

Microgrid Energy Management System Integration with Advanced Distribution Management System

The Integrated Distribution Management System (IDMS) project was initiated to demonstrate the interactive operation of microgrid systems and the distribution systems with which they interconnect. The key technologies for this are the microgrid management system and the utility distribution management system. The IDMS project successfully demonstrated that a utility’s advanced distribution management system/distributed energy resources management system (ADMS/DERMS) could effectively manage microgrids to provide visibility and control functionalities as well as use the microgrid as a dispatchable resource to support the utility grid. The DERMS accomplishes this by determining active and reactive power needs at the point of common coupling (PCC) using advanced applications like volt/VAR watt optimization (VVWO) and load relief (LR) with the underlying core applications state estimation (SE) and load flow (LF). The ADMS/DERMS can use the microgrid as a resource to resolve and prevent violations in the grid and to optimize the operational working state of the grid. The IDMS project demonstrated that a utility-operated ADMS with embedded DERMS functionality can flexibly manage a variety of microgrids and other aggregated distributed energy resources (DER) in concert with the wider distribution grid. Microgrids can provide grid services in any number of different ways to meet the operational needs of the distribution utility. The manner of aggregation — microgrid or virtual power plant — is not necessarily relevant to the utility as long as the grid services from the aggregated DER are available and can be managed by its ADMS/DERMS for the stability and reliability of the grid. The IDMS project demonstrated this integrated ADMS concept by combining hardware/software-in-the-loop testing with commercial products from different vendors and a utility’s network model. The project integrated the Schneider Electric EcoStruxure™ ADMS with DERMS with the Schweitzer Engineering Laboratories (SEL) POWERMAX ® Microgrid Control System, and the simulated resources with energy company PECO’s model of a utility-owned microgrid, establishing an operational relationship in which the utility manages the operational functionality of a microgrid at the PCC and that provides the utility with the capability to control the comprehensive power system, inclusive of the macrogrid and microgrid.

24 POWER TRANSMISSION AND DISTRIBUTION↗
DOE OSTI2024

Acoustic-based monitoring and machine learning of component status for microreactor applications

This report provides a description and assessment of recent efforts to couple acoustic-based experimental measurements and characterization with machine learning models in order to enhance structural health monitoring capabilities for nuclear microreactors. With resilient embedded sensors in development by others supported by programs funded by the US Department of Energy’s Office of Nuclear Energy, the work described herein builds upon ongoing efforts to improve non-destructive testing technology that relates measured acoustic signatures to component stresses and/or structural defects, using a combination of new experimental measurements and machine learning architectures. The experimental procedure remained similar to that developed for the previous year’s demonstration of damage detection by the authors, with the same damaged sample tested under similar applied stress conditions. Notably, a new mounting fixture was designed and implemented to improve measurement consistency and a more sophisticated laser Doppler vibrometer was employed to make high-fidelity vibration measurements. Two nominally identical sets of training data were collected for each experimental setup to better understand the repeatability of the experiment and to better test the generality of trained neural network models. Additionally, we obtained new high-quality 3D mode shapes of the damaged test article at various stress and excitation levels, providing greater insights into the physical response of the sample during testing. Previously, we demonstrated that a machine learning model based on a convolutional neural network can predict structural details of an artificially introduced interface (intact, rough cut, smooth cut), and the applied torque level. In this study, we have transitioned to graph-based neural network architectures to better develop and test a flexible framework that is more suitable to being transferred away from controlled benchtop experiments and into more applied settings where less-structured data inputs may be expected. In general, performance testing of a graph neural network on frequency-domain representations of the data indicates strong and consistent identification of test conditions for datasets recorded on damaged components. With goals of predicting damage location and other changing experimental conditions using limited datasets, predictive models using a graph neural network architecture correctly predicted the applied torque level with an accuracy of 85% using only a single measurement point and predicted within one torque level in 95% of test windows. Predictions of damage location had limited success due to the symmetry and minimal number of the damage scenarios presented during model training. Results were ambiguous as to whether the model could detect the location of the artificial damage, or if it was instead learning the location of a given measurement point on the part and subsequently detecting which points were closest to the location of the damage. This finding will be factored into upcoming planned work on damaged graphite components, where new experimental tests with a larger number and variety of damage scenarios are expected to provide improved validation of recent developments in monitoring methodology.

22 GENERAL STUDIES OF NUCLEAR REACTORS↗
DOE OSTI2024

Constraining the Higgs potential with neural simulation-based inference for di-Higgs production

Determining the form of the Higgs potential is one of the most exciting challenges of modern particle physics. Higgs pair production directly probes the Higgs self-coupling and should be observed in the near future at the High-Luminosity LHC. We explore how to improve the sensitivity to physics beyond the Standard Model through per-event kinematics for di-Higgs events. In particular, we employ machine learning through simulation-based inference to estimate per-event likelihood ratios and gauge potential sensitivity gains from including this kinematic information. In terms of the Standard Model Effective Field Theory, we find that adding a limited number of observables can help to remove degeneracies in Wilson coefficient likelihoods and significantly improve the experimental sensitivity.

72 PHYSICS OF ELEMENTARY PARTICLES AND FIELDS↗
DOE OSTI2026

Optimizing district energy systems by integrating Borehole Thermal Energy Storage Using a Mixed-Integer Linear Programming g-function framework with a Multi-Timescale Rolling Horizon method

Shallow geothermal has gained increasing attention in recent years; however, a reliable framework for its accurate incorporation into large-scale energy system optimization remains lacking. This study proposes a Mixed-Integer Linear Programming (MILP) framework combined with the g-function approach to integrate Borehole Thermal Energy Storage (BTES) technology into energy system optimization. Validation against a Modelica-based reservoir network simulation demonstrates that the proposed framework effectively captures the ground thermal response under varying energy loads and accurately estimates the borefield energy supply. To enhance scalability, a Rolling Horizon with Multi-Timescale (RH-MTS) method is further introduced, reducing computational time by 73 % for the 1-year optimization model with only minor loss of optimality. The framework is demonstrated through the case study of the UC Berkeley campus. Results indicate that BTES is a cost-effective and low-carbon solution: two borefields comprising 382 boreholes can meet 8.0 % and 6.6 % of the total campus heating and cooling demand, respectively, at an average energy rate of 0.70–0.77 USD/kWh and carbon intensity of 0.54 kg-CO2/kWh. Short-term analysis reveals a 35%–65% decline in BTES energy flow after 3–6 months of continuous heating/cooling operation, while long-term simulation shows that annual energy production of BTES can vary by up to 12.0 % after four years before stabilizing. Overall, this study develops a novel optimization framework that couples physics-based g-function method with MILP optimization framework, thereby advancing methodological development for shallow-geothermal integration and providing actionable guidance for BTES deployment in district-energy systems.

Yang, Jiahui↗
DOE OSTI2024

A Mass‐Conserving‐Perceptron for Machine‐Learning‐Based Modeling of Geoscientific Systems

Although decades of effort have been devoted to building Physical-Conceptual (PC) models for predicting the time-series evolution of geoscientific systems, recent work shows that Machine Learning (ML) based Gated Recurrent Neural Network technology can be used to develop models that are much more accurate. However, the difficulty of extracting physical understanding from ML-based models complicates their utility for enhancing scientific knowledge regarding system structure and function. Here, we propose a physically interpretable Mass-Conserving-Perceptron (MCP) as a way to bridge the gap between PC-based and ML-based modeling approaches. The MCP exploits the inherent isomorphism between the directed graph structures underlying both PC models and GRNNs to explicitly represent the mass-conserving nature of physical processes while enabling the functional nature of such processes to be directly learned (in an interpretable manner) from available data using off-the-shelf ML technology. As a proof of concept, we investigate the functional expressivity (capacity) of the MCP, explore its ability to parsimoniously represent the rainfall-runoff (RR) dynamics of the Leaf River Basin, and demonstrate its utility for scientific hypothesis testing. To conclude, we discuss extensions of the concept to enable ML-based physical-conceptual representation of the coupled nature of mass-energy-information flows through geoscientific systems.

58 GEOSCIENCES↗
NASA NTRS2017

Monitoring Land Surface Albedo and Vegetation Dynamics Using High Spatial and Temporal Resolution Synthetic Time Series from Landsat and the MODIS BRDF/NBAR/Albedo Product

Seasonal vegetation phenology can significantly alter surface albedo which in turn affects the global energy balance and the albedo warmingcooling feedbacks that impact climate change. To monitor and quantify the surface dynamics of heterogeneous landscapes, high temporal and spatial resolution synthetic time series of albedo and the enhanced vegetation index (EVI) were generated from the 500-meter Moderate Resolution Imaging Spectroradiometer (MODIS) operational Collection V006 daily BRDF (Bidirectional Reflectance Distribution Function) / NBAR (Nadir BRDF-Adjusted Reflectance) / albedo products and 30-meter Landsat 5 albedo and near-nadir reflectance data through the use of the Spatial and Temporal Adaptive Reflectance Fusion Model (STARFM). The traditional Landsat Albedo (Shuai et al., 2011) makes use of the MODIS BRDFAlbedo products (MCD43) by assigning appropriate BRDFs from coincident MODIS products to each Landsat image to generate a 30-meter Landsat albedo product for that acquisition date. The available cloud free Landsat 5 albedos (due to clouds, generated every 16 days at best) were used in conjunction with the daily MODIS albedos to determine the appropriate 30-meter albedos for the intervening daily time steps in this study. These enhanced daily 30-meter spatial resolution synthetic time series were then used to track albedo and vegetation phenology dynamics over three Ameriflux tower sites (Harvard Forest in 2007, Santa Rita in 2011 and Walker Branch in 2005). These Ameriflux sites were chosen as they are all quite nearby new towers coming on line for the National Ecological Observatory Network (NEON), and thus represent locations which will be served by spatially paired albedo measures in the near future. The availability of data from the NEON towers will greatly expand the sources of tower albedometer data available for evaluation of satellite products. At these three Ameriflux tower sites the synthetic time series of broadband shortwave albedos were evaluated using the tower albedo measurements with a Root Mean Square Error (RMSE) less than 0.013 and a bias within the range of 0.006. These synthetic time series provide much greater spatial detail than the 500 meter gridded MODIS data, especially over more heterogeneous surfaces, which improves the efforts to characterize and monitor the spatial variation across species and communities. The mean of the difference between maximum and minimum synthetic time series of albedo within the MODIS pixels over a subset of satellite data of Harvard Forest (16 kilometers by 14 kilometers) was as high as 0.2 during the snow-covered period and reduced to around 0.1 during the snow-free period. Similarly, we have used STARFM to also couple MODIS Nadir BRDF-Adjusted Reflectances (NBAR) values with Landsat 5 reflectances to generate daily synthetic times series of NBAR and thus Enhanced Vegetation Index (NBAR-EVI) at a 30-meter resolution. While normally STARFM is used with directional reflectances, the use of the view angle corrected daily MODIS NBAR values will provide more consistent time series. These synthetic times series of EVI are shown to capture seasonal vegetation dynamics with finer spatial and temporal details, especially over heterogeneous land surfaces.

Vegetation Index↗
DOE OSTI2021

Landscape rules predict optimal superhighways for the first peopling of Sahul

Archaeological data and demographic modelling suggest that the peopling of Sahul required substantial populations, occurred rapidly within a few thousand years and encompassed environments ranging from hyper-arid deserts to temperate uplands and tropical rainforests. How this migration occurred and how humans responded to the physical environments they encountered have, however, remained largely speculative. By constructing a high-resolution digital elevation model for Sahul and coupling it with fine-scale viewshed analysis of landscape prominence, least-cost pedestrian travel modelling and high-performance computing, here we create over 125 billion potential migratory pathways, whereby the most parsimonious routes traversed emerge. Our analysis revealed several major pathways—superhighways—transecting the continent, that we evaluated using archaeological data. These results suggest that the earliest Australian ancestors adopted a set of fundamental rules shaped by physiological capacity, attraction to visually prominent landscape features and freshwater distribution to maximize survival, even without previous experience of the landscapes they encountered.

54 ENVIRONMENTAL SCIENCES↗
NASA NTRS2019

Analysis of A Severe Dust Storm and Its Impact on Air Quality Conditions Using Wrf-Chem Modeling, Satellite Imagery, and Ground Observations

This study presents a comprehensive analysis of an extreme dust event recorded in the Arabian Peninsula and the United Arab Emirates (UAE) between 31 March and 3 April 2015. Simulations of the dust event with the Weather Research and Forecasting model coupled with the Chemistry module (WRF-Chem) were analyzed and verified using MSG-SEVIRI imagery and aerosol optical depth (AOD) from the recent 1-km Multi-Angle Implementation of Atmospheric Correction (MAIAC) algorithm for MODIS Terra/Aqua. Data from the National Centers for Atmospheric Prediction/National Center for Atmospheric Research (NCEP/NCAR) and the upper-air radiosonde observations were used to understand the synoptic of the event. In addition, the impact of the event on atmospheric and air quality conditions is investigated. The Air Quality Index (AQI) was calculated prior, during, and after the event to assess the degradation of air quality conditions. Simulated temperature, relative humidity, wind speed, and surface radiation were compared to observations at six monitoring stations in the UAE giving R2 values of 0.84, 0.63, 0.60, and 0.84, respectively. From 1 to 2 April 2015, both observations and simulations showed an average drop in temperature from 33 to 26 °C and radiance reduction from about 950 to 520 Wm−2. The AOD modeled by WRF-Chem showed a good correlation with Aerosol Robotic Network (AERONET) measurements in the UAE with R2 of 0.83. The AQI over the UAE reached hazardous levels during the peak of the dust event before rapidly decreasing to moderate–good air quality levels. This work is the first attempt to demonstrate the potential of using WRF-Chem to estimate AQI over the UAE along with two satellite products (MODIS-MAIAC and MSG-SEVIRI) for dust detection and tracking.

dust storm↗
DOE OSTI2022

Quantifying subsurface parameter and transport uncertainty using surrogate modelling and environmental tracers

Here, we combine physics-based groundwater reactive transport modelling with machine-learning techniques to quantify hydrogeological model and solute transport predictive uncertainties. We train an artificial neural network (ANN) on a dataset of groundwater hydraulic heads and 3 H concentrations generated using a high-fidelity groundwater reactive transport model. Using the trained ANN as a surrogate model to reproduce the input–output response of the high-fidelity reactive transport model, we quantify the posterior distributions of hydrogeological parameters and hydraulic forcing conditions using Markov chain Monte Carlo calibration against field observations of groundwater hydraulic heads and 3 H concentrations. We demonstrate the methodology with a model application that predicts Chlorofluorocarbon-12 (CFC-12) solute transport at a contaminated field site in Wyoming, United States. Our results show that including 3 H observations in the calibration dataset reduced the uncertainty in the estimated permeability field and infiltration rates, compared to calibration against hydraulic heads alone. However, predictive uncertainty quantification shows that CFC-12 transport predictions conditioned to the parameter posterior distributions cannot reproduce the field measurements. We found that calibrating the model to hydraulic head and 3 H observations results in groundwater mean ages that are too large to explain the observed CFC-12 concentrations. The coupling of the physics-based reactive transport model with the machine-learning surrogate model allows us to efficiently quantify model parameter and predictive uncertainties, which is typically computationally intractable using reactive transport models alone.

58 GEOSCIENCES↗
DOE OSTI2026

Application of artificial intelligence methods in the international roughness index prediction of rigid and composite pavements: a systematic review

The International Roughness Index (IRI) is a widely adopted metric for quantifying pavement roughness, directly influencing vehicle safety, ride comfort, and overall roadway performance. In recent years, the use of Machine Learning (ML) models for IRI prediction has gained momentum, with the goal of improving the allocation of maintenance and rehabilitation resources by enabling accurate assessments of pavement conditions. Most prior reviews, however, have concentrated on flexible pavements, leaving a notable gap regarding rigid and composite pavements. To address this gap, the present study conducts a systematic review of Artificial Intelligence (AI) methods applied to IRI prediction for rigid and composite pavements. Literature published between 2004 and 2025 is synthesized to highlight prevailing trends, methodological contributions, and directions for future research. Particular attention is given to the types of models employed, the datasets used for training and validation, and the role of input variables and data-processing strategies. Across the included studies, ensemble learning methods (especially gradient boosting variants such as XGBoost), artificial neural networks, and hybrid architectures frequently achieved high predictive skill, with several models reporting test-set coefficients of determination approaching 0.9–0.96, indicating strong potential for capturing the influence of traffic, pavement structure, and climatic factors. Since these results are obtained from heterogeneous datasets and evaluation protocols, they are interpreted qualitatively rather than as strict cross-study rankings. Analysis of input variables revealed that pavement age and initial IRI were included in 91% (21 of 23) and 78% (18 of 23) of studies, respectively. Climatic variables such as the freezing index appeared in 57% (13 of 23), while traffic-related factors were considered in 65% (15 of 23). The findings underscore the importance of standardized, high-quality datasets, such as those from the Long-Term Pavement Performance (LTPP) program, along with data consistency, model interpretability, computational efficiency, and replicability in enhancing IRI prediction. Future research should focus on incorporating input variable selection techniques to identify the most influential predictors, thereby improving accuracy and robustness. Integrating these approaches with advanced non-linear data-driven models, coupled with robust hyperparameter optimization, holds considerable promise for strengthening the reliability of IRI prediction and supporting resilient pavement management strategies.

42 ENGINEERING↗
DOE OSTI2018

In Situ Mechanochemical Modulation of Carbon Nanotube Forest Growth

Ordered synthesis of one-dimensional nanostructures, such as carbon nanotubes (CNTs), involves competition between the growth kinetics of individual structures, their physical entanglement, and intermolecular forces that cause coupling of structures in close proximity. Specifically, CNT synthesis by chemical vapor deposition can directly produce films and fibers by providing CNT growth sites in close proximity such that the CNTs self-align into macroscopic assemblies. Because CNTs are mechanically coupled during these processes, the question arises as to whether or not mechanical forces intrinsic to the formation of CNT ensembles influence the growth kinetics and quality of CNTs, as can be expected from fundamental theories of mechanochemistry. Here, we study how mechanical forces influence CNT growth by applying controlled compression to CNT forests in situ; and relate the outcomes quantitatively to the CNT morphology and lengthening rate. We find that applied forces inhibit the self-organization of CNTs into a forest and accelerate the termination of collective growth. By correlating in situ kinetics measurements with spatial mapping of CNT orientation and density by X-ray scattering, we find that the average growth rate of individual CNTs is also mechanically modulated; specifically, a 100-fold increase in force causes a 4-fold decrease in average CNT lengthening rate. Here, we attribute the slower growth kinetics to a stress-dependent increase of 0.02–0.16 eV in the effective activation energy for CNT growth. Via finite element modeling, we conclude that the force magnitudes that cause remodeling of the growing CNT network are less than the average strengths of adhesive contacts between CNTs. Last, we find that CNT growth rate and orientation can respond dynamically to changes in applied force, further demonstrating the mechanochemical nature of CNT growth and suggesting new approaches to control CNT quality and morphology in situ, with general application to other one-dimensional nanostructures.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2025

Web-Based Tools for Data-Informed Remedy Optimization: Software Theory and User Guide

This report documents the development and application of two web-based decision-support tools for pump-and-treat (P&T) groundwater remediation systems: PTOLEMY (Pump-and-Treat Optimized Location Evaluation to Maximize Yields) and OPTIMA (Optimization for Pump-and-Treat Implementation, Management, & Assessment). These tools enhance remedy design and management by leveraging advanced computational methods – specifically deep learning and multi-objective optimization – within a user-friendly platform. By integrating data-driven models with established hydrogeological knowledge, PTOLEMY and OPTIMA enable more efficient evaluation of well placement and operational strategies, helping site managers balance multiple remediation objectives under complex conditions. Both tools are implemented as modules within the SOCRATES (Suite Of Comprehensive Rapid Analysis Tools for Environmental Sites) web platform, which provides data access, visualization, and analytics to support remedy optimization across sites in the U.S. Department of Energy Office of Environmental Management complex. PTOLEMY is a rapid screening module designed to identify promising locations for new extraction wells. It employs a multi-channel three-dimensional convolutional neural network (MC3D-CNN) trained on high-fidelity simulation data to predict the relative performance (in terms of contaminant mass recovery) of potential well sites. Through an interactive web interface, PTOLEMY visualizes the probability of high performance across a site, highlighting areas where an extraction well is likely to yield above-threshold contaminant removal over a multi-year period. PTOLEMY’s map-based displays and exportable results support transparent communication of screening analyses. By focusing attention on the most favorable candidate locations, the tool augments traditional engineering judgment and physics-based modeling, providing a data informed basis for subsequent detailed evaluations. OPTIMA is a multi objective optimization module designed to find wellfield layouts and operating schedules that meet various cleanup goals. It quickly evaluates thousands of candidate setups – combinations of well locations, timing, and rates – and returns a small set of best trade-off options for comparison. At its core, OPTIMA uses a U-Net-based surrogate model – a deep-learning emulator of a groundwater flow and transport simulator – to dramatically accelerate scenario evaluations. Coupling this fast surrogate with the NSGA-II (Non-dominated Sorting Genetic Algorithm II) evolutionary algorithm, OPTIMA explores a wide decision space of well locations and schedules to identify Pareto-optimal solutions that trade off key objectives (e.g., minimizing cleanup time, maximizing contaminant mass removal, and minimizing plume extent). The tool outputs a family of optimal configurations and visualizes their trade-offs (Pareto frontiers of cleanup metrics and maps of optimized well placements). Site managers can use these results to understand the range of viable strategies and to select candidate designs for more detailed verification. OPTIMA is currently under active development and not yet fully released; this guide provides early documentation to support planning and gather user feedback.

54 ENVIRONMENTAL SCIENCES↗
NASA NTRS2018

Multiple Uplinks Per Antenna (MUPA) Signal Acquisition Schemes

The Deep Space Network (DSN) currently makes use of the technique of Multiple Spacecraft per Antenna (MSPA) where a single antenna is used to track multiple spacecraft downlinks within its beam, such as in the case of multiple spacecraft orbiting Mars at 8.4 GHz (X-band). It is desired to extend this technique to the uplink where a single station is used to send a signal to multiple spacecraft in order to make more efficient use of ground resources. This would be applicable to numerous smallsat constellations being considered for future missions or to future spacecraft at Venus, Mars, or more distant destinations that are all within the half-power beamwidth of a single 34-m diameter antenna. In one scheme, each spacecraft’s command sequences would be time multiplexed onto a single uplink frequency. Each spacecraft would lock onto the uplink signal and would accept only commands intended for it via special identifier codes. Each spacecraft would also emit a downlink signal to the ground that is coherent with the uplink signal but would have its own allocated frequency channel and identifier information. A couple of key challenges associated with using this technique need to be addressed. Because of the single uplink frequency, coherent turnaround for two-way Doppler and ranging would not conform to established ratios, thus the radios employed by the spacecraft would need to be capable of variable turnaround ratios. In addition, because of the different orbits or spacecraft trajectories, the relative Doppler shifts and rates can be large with respect to the common uplink signal whose frequency would lie at the centroid of the frequencies of the expected received signals of the constellation. This would be problematic with standard analog spacecraft radios whose acquisition bandwidths are relatively small (~1.7 kHz) relative to the large frequency offsets (~100 kHz) expected using the single frequency uplink technique. With the advent of software defined radios (SDRs), signal frequency search algorithms can be utilized within the flight software and/or programmable hardware (e.g., FPGAs) that can easily acquire and track signals with large frequency offsets and varying dynamics. Such techniques could include FFT search algorithms, step-and-sweep search algorithms, or onboard frequency steering making use of trajectory vectors uplinked to each member spacecraft. Other challenges include mitigation of potential interference between received signals. We have identified several software defined radios that are in different stages of development and whose key parameters have been tabulated. We have examined each radio’s capabilities with respect to acquiring and tracking signals with large frequency offsets. Such analyses made use of previous studies supplemented with specially designed tests using both simulation tools and/or existing testbeds. We have compared signal acquisition times computed from provided algorithms along with measured values derived from tests using existing hardware and simulation tools for the purpose of conducting tradeoff studies between the various radio designs and software/firmware programming approaches.

Abraham, Douglas S.↗
DOE OSTI2021

Mechanism and dynamics of fatty acid photodecarboxylase

Photoenzymes are rare biocatalysts driven by absorption of a photon at each catalytic cycle; they inspire development of artificial photoenzymes with valuable activities. Fatty acid photodecarboxylase (FAP) is a natural photoenzyme that has potential applications in the bio-based production of hydrocarbons, yet its mechanism is far from fully understood. RATIONALE To elucidate the mechanism of FAP, we studied the wild-type (WT) enzyme from Chlorella variabilis (CvFAP) and variants with altered active-site residues using a wealth of techniques, including static and time-resolved crystallography and spectroscopy, as well as biochemical and computational approaches. RESULTS A 1.8-Å-resolution CvFAP x-ray crystal structure revealed a dense hydrogen-bonding network positioning the fatty acid carboxyl group in the vicinity of the flavin adenine dinucleotide (FAD) cofactor. Structures solved from free electron laser and low-dose synchrotron x-ray crystal data further highlighted an unusual bent shape of the oxidized flavin chromophore, and showed that the bending angle (14°) did not change upon photon absorption (step 1) or throughout the photocycle. Calculations showed that bending substantially affected the energy levels of the flavin. Structural and spectroscopic analysis of WT and mutant proteins targeting two conserved active-site residues, R451 and C432, demonstrated that both residues were crucial for proper positioning of the substrate and water molecules and for oxidation of the fatty acid carboxylate by 1 FAD* (~300 ps in WT FAP) to form FAD ∙– (step 2). Time-resolved infrared spectroscopy demonstrated that decarboxylation occured quasi-instantaneously upon this forward electron transfer, consistent with barrierless bond cleavage predicted by quantum chemistry calculations and with snapshots obtained by time-resolved crystallography. Transient absorption spectroscopy in H 2 O and D 2 O buffers indicated that back electron transfer from FAD ∙– was coupled to and limited by transfer of an exchangeable proton or hydrogen atom (step 3). Unexpectedly, concomitant with FAD ∙– reoxidation (to a red-shifted form FAD RS ) in 100 ns, most of the CO 2 product was converted, most likely into bicarbonate (as inferred from FTIR spectra of the cryotrapped FAD RS intermediate). Calculations indicated that this catalytic transformation involved an active-site water molecule. Cryo-Fourier transform infrared spectroscopy studies suggested that bicarbonate formation (step 4) was preceded by deprotonation of an arginine residue (step 3). At room temperature, the remaining CO 2 left the protein in 1.5 μs (step 4'). The observation of residual electron density close to C432 in electron density maps derived from time-resolved and cryocrystallography data suggests that this residue may play a role in stabilizing CO 2 and/or bicarbonate. Three routes for alkane formation were identified by quantum chemistry calculations; the one shown in the figure is favored by the ensemble of experimental data. CONCLUSION Finally, we provide a detailed and comprehensive characterization of light-driven hydrocarbon formation by FAP, which uses a remarkably complex mechanism including unique catalytic steps. We anticipate that our results will help to expand the green chemistry toolkit.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2023

SUHMO: an adaptive mesh refinement SUbglacial Hydrology MOdel v1.0

Abstract. Water flowing under ice sheets and glaciers can have a strong influence on ice dynamics, particularly through pressure changes, suggesting that a comprehensive ice sheet model should include the effect of basal hydrology. Modeling subglacial hydrology remains a challenge, however, mainly due to the range of spatial and temporal scales involved – from subglacial channels to vast subglacial lakes. Additionally, networks of subglacial drainage channels dynamically evolve over time. To address some of these challenges, we have developed an adaptive mesh refinement (AMR) model based on the Chombo software framework. We extend the model proposed by Sommers et al. (2018) with a small but significant change to accommodate the transition from unresolved to resolved flow features. We handle the strong nonlinearities present in the equations by resorting to an efficient nonlinear full approximation scheme multigrid (FAS-MG) algorithm. We outline the details of the algorithm and present convergence analysis results demonstrating its good performance. Additionally, we present results validating our approach, using test cases from the Subglacial Hydrology Model Intercomparison Project (SHMIP) (de Fleurian et al., 2018). We finish by presenting a more complex, 100 km-by-100 km synthetic test case with peaks and valleys that we use to investigate the effective pressure distribution as the number of AMR levels increases. These preliminary results suggest that a minimum spatial resolution is needed to properly capture channel features, but additional work is required to precisely quantify this and its impact on accurately modeling the coupled ice sheet–hydrology system. The efficiency of our approach, relying on localized refinement, is also demonstrated. Future work will include coupling the SUbglacial Hydrology MOdel (SUHMO) with the BISICLES AMR ice sheet model (Cornford et al., 2013), both built on the same numerical framework.

58 GEOSCIENCES↗
NASA NTRS1992

Thunderstorm coupling to the magnetosphere and associated ionospheric effects

This project deals with the coupling of electromagnetic energy released during a thunderstorm to the magnetosphere and the ionosphere. Both the effects of an individual lightning event as well the aggregate of all the lightning events during a thunderstorm are considered. Energy in the very low frequency (VLF) band can play a variety of roles in the magnetospheric and ionospheric physics: generation of plasmaspheric hiss believed to be responsible for the slot region in the radiation belts, generation of lower hybrid waves that can heat ions in the auroral and subauroral regions, precipitation of energetic electrons, ionospheric heating etc. While these phenomena have been identified, and characterized to some extent, the influence and role of thunderstorm energy on the magnetosphere and ionosphere at a global scale is not known. Only recently, simultaneous high resolution (temporal and spatial) data sets from ground based lightning detectors and space and ground based VLF detectors have become available, and thus it has become possible to raise a question of the kind mentioned above and try to answer it quantitatively. Work on the correlation between individual lightning discharges in a thunderstorm as detected by the lightning network and the whistlers observed on the DE-1 satellite continued during this period. Results are summarized.

Inan, Umran S.↗
DOE OSTI2025

Computational Power of Random Quantum Circuits in Arbitrary Geometries

Empirical evidence for a gap between the computational powers of classical and quantum computers has been provided by experiments that sample the output distributions of two-dimensional quantum circuits. Many attempts to close this gap have utilized classical simulations based on tensor network techniques, and their limitations shed light on the improvements to quantum hardware required to frustrate classical simulability. In particular, quantum computers having in excess of approximately 50 qubits are primarily vulnerable to classical simulation due to restrictions on their gate fidelity and their connectivity, the latter determining how many gates are required (and, therefore, how much infidelity is suffered) in generating highly entangled states. Here, we describe recent hardware upgrades to Quantinuum’s H2 quantum computer, enabling it to operate on up to 56 qubits with arbitrary connectivity and 99.843(5)% two-qubit gate fidelity. We define a class of circuits with random geometries that become hard to classically simulate in very low depth and implement them utilizing the flexible connectivity of H2. A careful analysis demonstrating the fast saturation of classical simulation complexity with depth indicates that H2 can yield data well beyond the reach of state-of-the art classical simulation methods at unprecedented fidelities. We find that the considerable difficulty of classically simulating H2 is likely limited only by qubit number, demonstrating the promise and scalability of the quantum charge-coupled device architecture as continued progress is made toward building larger machines. Published by the American Physical Society 2025

DeCross, M.↗
DOE OSTI2025

Coupling Remote Sensing With a Process Model for the Simulation of Rangeland Carbon Dynamics

Rangelands provide significant environmental benefits through many ecosystem services, which may include soil organic carbon (SOC) sequestration. However, quantifying SOC stocks and monitoring carbon (C) fluxes in rangelands are challenging due to the considerable spatial and temporal variability tied to rangeland C dynamics as well as limited data availability. We developed the Rangeland Carbon Tracking and Management (RCTM) system to track long-term changes in SOC and ecosystem C fluxes by leveraging remote sensing inputs and environmental variable data sets with algorithms representing terrestrial C-cycle processes. Bayesian calibration was conducted using quality-controlled C flux data sets obtained from 61 Ameriflux and NEON flux tower sites from Western and Midwestern US rangelands to parameterize the model according to dominant vegetation classes (perennial and/or annual grass, grass-shrub mixture, and grass-tree mixture). The resulting RCTM system produced higher model accuracy for estimating annual cumulative gross primary productivity (GPP) (R 2 > 0.6, RMSE <390 g C m -2 ) relative to net ecosystem exchange of CO 2 (NEE) (R 2 > 0.4, RMSE <180 g C m -2 ). Model performance in estimating rangeland C fluxes varied by season and vegetation type. The RCTM captured the spatial variability of SOC stocks with R 2 = 0.6 when validated against SOC measurements across 13 NEON sites. Model simulations indicated slightly enhanced SOC stocks for the flux tower sites during the past decade, which is mainly driven by an increase in precipitation. Future efforts to refine the RCTM system will benefit from long-term network-based monitoring of vegetation biomass, C fluxes, and SOC stocks.

54 ENVIRONMENTAL SCIENCES↗