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DOE OSTI2025

Dynamics and Formation of Antiferromagnetic Textures in MnBi 2 Te 4 Single Crystal

We report coherent X-ray imaging of antiferromagnetic (AFM) domains and domain walls in MnBi 2 Te 4 , an intrinsic AFM topological insulator. This technique enables direct visualization of domain morphology without reconstruction algorithms, allowing us to resolve antiphase domain walls as distinct dark lines arising from the A-type AFM structure. The wall width is determined to be 550(30) nm, in good agreement with earlier magnetic force microscopy results. The temperature dependence of the AFM order parameter extracted from our images closely follows previous neutron scattering data. Remarkably, however, we find a pronounced hysteresis in the evolution of domains and domain walls: upon cooling, dynamic reorganizations occur within a narrow ∼1 K interval below 𝑇 𝑁 , whereas upon warming, the domain configuration remains largely unchanged until AFM order disappears. These findings reveal a complex energy landscape in MnBi 2 Te 4 , governed by the interplay of exchange, anisotropy, and domain-wall energies, and underscore the critical role of AFM domain-wall dynamics in shaping its physical properties. These sharply defined and hysteretically evolving walls may provide a controllable AFM texture in MnBi 2 Te 4 , hinting at potential use in low-power spintronic devices based on domain-wall dynamics.

36 MATERIALS SCIENCE↗

DOE OSTI2022

Blue Rock CropSpanPV - Low Cost Racking for Agricultural Solar Photovoltaics

In this work, a total of four solar panel layouts, applied to Agrivoltaics, are investigated. This study presents two hypotheses: 1. Prefabrication - Lower total cost can be achieved by constructing a pre-assembled, pre-wired solar array in a factory, with automation, then rapidly deploying it in the field. 2. Tension Structures - Using tension structures in a way to suspend an overhead solar array also reduces costs when compared to conventional support methods. Designs are presented for frames to hold the panels. Configurations are advanced to connect the frames into arrays. Supports and foundations to hold the arrays in the desired layout are calculated, selected and presented. Cost models are prepared for the four layouts, which include definition of the business enterprise, the manufacturing operation, and the required facility for production at scale. Cost models include, detail material and task/labor take-offs for both manufacturing and installation. Comparisons with conventional system adapted to Agrivoltaics reveal that the two hypotheses do not hold true. A prefabricated array requires additional material that is not needed in the base system and the cost of this additional material is not outweighed by the cost savings of reduced field installation. The cost of wire rope for a tension structure does result in an economy of material, however, the cost of end connections and tensioning devices adds significantly to the cost of the overall tension structure. Foundation loads with tension structures, especially the large wind uplift seen with a fixed tilt solar array, impose significant constraints and high costs. The following conclusions are recommended for further consideration: 1. Best Case Agrivoltaic Configuration - The best value/lowest cost configuration for agrivoltaics is the installation of solar panels mounted on a single axis tracker in either a 2-in-portrait or 2-in landscape arrangement. This is useful for grazing lands and for staple crops which require high light levels. These applications represent the vast majority of the potential agrivoltaic market. Important elements in this configuration are the specific geometric layout coordinated with the various field operations and a control system linked between the farm equipment and single axis tracker. The control system is to monitor location and orientation, then actively tilt the solar panels or brake the field equipment to provide clearance and avoid collisions. 2. Long Span Applications - The use of tension structures for an overhead fixed tilt array is beneficial where long spans are a necessity, especially where the base support in the project location has consolidated rock near the surface or some other solid structure. One application is spanning wide irrigation canals. Another may be as an installation at the top deck of parking structures. 3. Direct Ground Mount Configuration – Having skids at the base of a pre-fabricated array that extend when the array is deployed, could be a successful design. This could be a useful strategy for dense, flat, ground-mount configurations like that employed by a couple of successful commercial operations (5G Maverick and Erthos). Arrays would be orientated north and south, deployed very low on prepared grade. Arrays would be aligned closely next to each other and anchored with small ground screws or simply with ballast. This same product arrangement could be very useful for rapid deployment and set-up of solar arrays for temporary deployments, disaster response and the military operations

14 SOLAR ENERGY↗

DOE OSTI2025

Quantum Monte Carlo Benchmarking of Molecular Adsorption on Graphene-Supported Single Pt Atom

The precise understanding of adsorption energetics and molecular geometry at catalytic sites is fundamental for advancing catalysis, particularly under the constraints of resource efficiency and environmental sustainability. Here, this study benchmarks the performance of density functional theory (DFT) calculations against diffusion Monte Carlo (DMC) calculations for adsorption properties of small gas molecules relevant to CO oxidation—namely O 2 , CO, CO 2 , and atomic oxygen—on a single Pt atom supported by pristine graphene. Our findings reveal that DMC calculations provide a significantly different landscape of adsorption energetics compared to DFT results. Notably, DFT predicts different lowest-energy configurations and spin states, particularly for O 2 , which suggests potential discrepancies in predicting the catalytic behavior. Furthermore, this study identifies the critical issue of CO poisoning, highlighted by the large disparity between the DMC adsorption energies of O 2 (−1.23(2) eV) and CO (−3.37(1) eV), which can inhibit the catalytic process. These results emphasize the necessity for more sophisticated computational approaches in catalysis research, aiming to refine the prediction accuracy of reaction mechanisms and to enhance the design of more effective catalysts.

Ahn, Jeonghwan [University of Illinois at Urbana-C↗

DOE OSTI2024

Deciphering the Cofilin Oligomers via Intermolecular Disulfide Bond Formation: A Coarse-Grained Molecular Dynamics Approach to Understanding Cofilin’s Regulation on Actin Filaments

Cofilin, a key actin-binding protein, orchestrates the dynamics of the actomyosin network through its actin-severing activity and by promoting the recycling of actin monomers. Recent experimental work suggests that cofilin also forms functionally distinct oligomers through thiol post-translational modification (PTM) that encourages actin nucleation and assembly. Despite these advances, the structural conformations of cofilin oligomers that modulate actin activity remain elusive because there are combinatorial ways to oxidize thiols in cysteines to form disulfide bonds rapidly. This study employs molecular dynamics simulations to investigate human cofilin 1 as a case study for exploring cofilin dimers via disulfide bond formation. Using the free energy profiling, our simulations unveil a range of probable cofilin dimer structures not represented in current Protein Data Bank entries. These candidate dimers are characterized by their distinct population distributions and relative free energies. Of particular note is a dimer featuring an interface between cysteines 139 and 147 residues, which demonstrates stable free energy characteristics and intriguingly symmetrical geometry. In contrast, the experimentally proposed dimer structure exhibits a less stable free energy profile. Here, we also evaluate frustration quantification based on the energy landscape theory in the protein-protein interactions at the dimer interfaces. Notably, the 39-39 dimer configuration emerges as a promising candidate for forming cofilin tetramers, as substantiated by frustration analysis. Additionally, docking simulations with actin filaments further evaluate the stability of these cofilin dimer-actin complexes. Our findings thus offer a computational framework for understanding the role of thiol post-translational modification cofilin proteins in regulating oligomerization, and the subsequent cofilin-mediated actin dynamics in the actomyosin network.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

DOE OSTI2025

Computational Analysis of the Energetic Stability of High-Entropy Structures of a Prototypical Lanthanide-Based Metal–Organic Framework

High-entropy materials are characterized by their complex compositions, typically comprising five or more elements in near-equiatomic proportions. Applying this concept to metal ions in metal−organic frameworks (MOFs) has paved the way for exploring a new class of high-entropy MOFs. While the compositional strategy of high-entropy materials leverages configurational entropy to aid thermodynamic stability, it also poses significant analytical challenges due to the vast compositional landscape and diverse phases that these materials can adopt. We present a computational study of several complexities associated with selecting potential high-entropy versions of a prototype lanthanidebased MOF. We compute the energetics of metal mixing of these heterometallic MOFs using density functional theory (DFT) and machine learning interatomic potential (MLIP) methods. The use of MLIP methods allows a systematic exploration of the convex hull of thermodynamically stable MOF structures containing up to 5 distinct metals.

Chemical structure↗

DOE OSTI2025

Minimal cyclic behavior in sheared amorphous solids

Although jammed packings of soft spheres exist in potential energy landscapes with a vast number of minima, when subjected to cyclic shear they may revisit the same configurations repeatedly. Simple hysteretic spin models, in which particle rearrangements are represented by interacting spin flips called hysterons, capture many features of this periodic behavior. Yet it has been unclear to what extent individual rearrangements can be described by such binary objects and how such objects interact with one another. Using a particularly sensitive algorithm, we identify rearrangements in simulated jammed packings and select pairs of rearrangements that undo one another to create periodic cyclic behavior. We find that the rearrangement pairs surprisingly persist down to the smallest increments in strain, even in the smallest systems we can study. We explore the statistics of these rearrangement pairs and find that there is a relation between the amount of hysteresis and the energy drop and mean-square displacement of the particles; these results are inconsistent with the scaling found in models that treat rearrangements as localized buckling events. Finally, our analysis shows that there is no clean distinction between the particle motions that represent the identity of a single, individual rearrangement and the particle motions that lead to interactions between separated rearrangements or hysterons. These results offer insight into how complex systems such as amorphous solids can reach a limit cycle.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗

DOE OSTI2020

Ion Solvation Engineering: How to Manipulate the Multiplicity of the Coordination Environment of Multivalent Ions

During free energy analysis of solvation structures of free divalent cations, their ion pairs, and neutral aggregates in low dielectric solvents reveals the multiplicity of thermodynamically stable cation solvation configurations and identifies the micro- and macroscopic factors responsible for this phenomenon. Specifically, we show the role of ion-solvent interactions and solvent mixtures in determining the cation solvation free energy landscapes. We show that it is the entropic contribution of solvent degrees of freedom that is responsible for the solvation multiplicity, and the mutual balance between enthalpic and entropic forces or their concerted contributions is what ultimately defines the most stable ion solvation configuration and creates new ones. We show general consequences of ion solvation multiplicity on thermodynamics of complex electrolytes, specifically in the context of homogeneous or interfacial charge transfer. Identified factors and their interplay provide a pathway to formulation of solvation design rules that can be used to control bulk solvation, interfacial chemistry, and charge transfer. Our findings also suggest experimentally testable predictions.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

DOE OSTI2025

Scientific frontiers of agrivoltaic cropping systems

Agrivoltaic (AV) systems integrate agriculture with electricity conversion through photovoltaic (PV) modules. Compared with conventional ground-mounted PV systems, AV systems can reduce land-use competition and offer agronomic and economic advantages, such as more stable crop production and additional farm income. However, AV systems can decrease agricultural performance and are typically 20-90% costlier to install than conventional PV systems. Here, in this Review, we analyse the implementation of AV cropping systems to preserve agricultural activities and highlight challenges and barriers. The global electricity potential of AV systems is ~66-385 PWh annually, depending on PV technology and installation density, if deployed in the most suitable areas, without accounting for grid availability. Scaling up has been hindered by crop selection for shading conditions, decreased energy conversion per unit of land area and issues with social acceptance, landscape impact and environmental sustainability. These issues can be addressed by developments such as wavelength-selective PV; system configurations, such as optimizing module spacing to reduce shading; and operational methods, such as optimizing tracking strategies and integrating agricultural infrastructure. Cross-sector policies can support AV systems by addressing the needs of diverse stakeholders over shared land resources. Further development will require collaboration among the design, performance, deployment and systems research communities.

14 SOLAR ENERGY↗

NASA NTRS1993

Prototype Optical Correlator For Robotic Vision System

Known and unknown images fed in electronically at high speed. Optical correlator and associated electronic circuitry developed for vision system of robotic vehicle. System recognizes features of landscape by optical correlation between input image of scene viewed by video camera on robot and stored reference image. Optical configuration is Vander Lugt correlator, in which Fourier transform of scene formed in coherent light and spatially modulated by hologram of reference image to obtain correlation.

Scholl, Marija S.↗

DOE OSTI2025

Perspective on Many-Body Methods for Molecular Polaritonic Systems

Recent advances in strong light–matter interactions have revealed a wealth of new physical phenomena in molecules embedded in optical cavities, including modified chemical reactivity, altered excitation spectra, and novel quantum correlations. To describe these effects from first-principles, the field of ab initio quantum electrodynamics (QED) has emerged as a compelling extension of quantum chemistry that treats electronic and photonic degrees of freedom on equal footing. In this Perspective, we review the growing landscape of many-body QED methods, including Hartree–Fock, density functional theory (QEDFT), time-dependent DFT (QED-TDDFT), configuration interaction (QED-CI), complete active space (QED-CASSCF), coupled cluster (QED-CC), quantum Monte Carlo (QED-QMC), and density matrix renormalization group (QED-DMRG), highlighting recent developments and implementations. We further explore real-time methods, gradient and Hessian formalisms, and the integration of nonadiabatic nuclear dynamics. Applications range from benchmark simulations of polaritonic chemistry to quantum simulations on emerging quantum hardware. We conclude by outlining future directions for theory development and interdisciplinary efforts at the interface of quantum chemistry, condensed matter, and quantum optics.

36 MATERIALS SCIENCE↗

DOE OSTI2025

Integrating Characteristic Arctic Vegetation in a Land Surface Model Improves Representation of Carbon Dynamics Across a Tundra Landscape

Arctic warming is altering vegetation and carbon dynamics with global implications, yet Earth System Model (ESM) predictions in the Arctic remain highly uncertain, in part due to historically limited data for model parameterization and validation. As such, ESMs typically represent Arctic ecosystems in an oversimplified manner. Recently, nine plant functional types (PFTs) designed to realistically represent tundra vegetation were integrated into the Energy Exascale Earth System Model (E3SM) Land Model (ELM) and parameterized using plot-scale observations from a single site. Additional evaluation was needed to determine their transferability across the Arctic. Here, in this study, we evaluated whether refined representation of tundra vegetation improved model accuracy by conducting spatially explicit 100 × 100 m resolution ELM simulations on Alaska's Seward Peninsula. Simulations with the default two-PFT configuration and with the nine Arctic-specific PFTs were benchmarked against observations of net ecosystem exchange, gross primary production, and aboveground biomass from multiple data streams including an eddy covariance flux tower, flux chambers, and aircraft and unoccupied aerial system hyperspectral remote sensing. Evaluation revealed that Arctic-specific PFT simulations produced more realistic landscape-level carbon exchanges, and better captured observed heterogeneity in biomass and productivity, explaining 60%–70% of spatial variance (R 2 = 0.6–0.7) compared to just 12%–18% (R 2 = 0.12–0.18) with the default configuration. However, the refined model failed to reproduce observed aboveground biomass for highly productive alder-willow communities, requiring further evaluation of carbon allocation parameterizations for tall shrubs that are increasingly expanding across tundra landscapes. Our results demonstrate that enhanced representation of vegetation heterogeneity boosts predictive understanding of tundra carbon dynamics, facilitating regional to pan-Arctic model and remote-sensing scaling.

Murphy, Bailey A. [Oak Ridge National Laboratory (↗

NASA NTRS2021

Simulation of Solar-Induced Chlorophyll Fluorescence from 3D Canopies with the Dart Model

The potential of solar-induced chlorophyll fluorescence (SIF) to monitor photosynthesis and plant stress has attracted considerable interest in SIF remote sensing (RS). However, canopy SIF and RS observations are impacted by topography, vegetation three dimension (3D) structure, leaf orientation, non foliar elements (e.g., tree woody skeleton), ... Physically based downscaling of canopy SIF RS data to leaf-level (i.e., to leaf photosynthesis) requires 3D radiative transfer (RT) models simulating canopy SIF and its observation. These models are necessary to better exploit the potential of SIF, by linking leaf SIF and SIF in RS observations as a function of canopy 3D architecture and experimental configurations (sun and viewing directions, etc.). The Discrete Anisotropic Radiative Transfer (DART) model is a comprehensive 3D radiative transfer (RT) model for urban and natural landscapes. This paper presents its SIF modeling for vegetation simulated with facets, its validation with the SCOPE/mSCOPE 1D models, and its recent extension to SIF modelling for landscapes simulated with 3D turbid medium.

radiative transfer↗

NASA NTRS2021

Simulation of Solar-Induced Chlorophyll Fluorescence from 3D Canopies with the Dart Model

Radiative transfer↗

NASA NTRS2007

Impacts of Urbanization in the Coastal Tropical City of San Juan, Puerto Rico

Urban sprawl in tropical locations is rapidly accelerating and it is more evident in islands where a large percentage of the population resides along the coasts. This paper focuses on the analysis of the impacts of land use and land cover for urbanization in the tropical coastal city of San Juan, in the Caribbean island of Puerto Rico. A mesoscale numerical model, the Regional Atmospheric Modeling System (RAMS), is used to study the impacts of land use for urbanization in the environment including specific characteristics of the urban heat island in the San Juan Metropolitan Area (SJMA), one of the most noticeable urban cores of the Caribbean. The research also makes use of the observations obtained during the airborne San Juan Atlas Mission. Surface and rawinsonde data from the mission are used to validate the atmospheric model yielding satisfactory results. Airborne high resolution remote sensing data are used to update the model's surface characteristics in order to obtain a more accurate and detailed configuration of the SJMA and perform a climate impact analysis based on land cover/land use (LCLU) changes. The impact analysis showed that the presence of the urban landscape of San Juan has an impact reflected in higher air temperatures over the area occupied by the city, with positive values of up to 2.5 C, for the simulations that have specified urban LCLU indexes in the model's bottom boundary. One interesting result of the impact analysis was the finding of a precipitation disturbance shown as a difference in total accumulated rainfall between the present urban landscape and with a potential natural vegetation, apparently induced by the presence of the urban area. Results indicate that the urban enhanced cloud formation and precipitation development occur mainly downwind of the city, including the accumulated precipitation. This spatial pattern can be explained by the presence of a larger urbanized area in the southwest sector of the city, and of the approaching northeasterly trade winds. No significant impacts were found in the sea breeze patterns of the city.

Comarazamy, Daniel E.↗

NASA NTRS2007

Impacts of Urbanization in the Coastal Tropical City of San Juan, Puerto Rico

Urban sprawl in tropical locations is rapidly accelerating and it is more evident in islands where a large percentage of the population resides along the coasts. This paper focuses on the analysis of the impacts of land use and land cover for urbanization in the tropical coastal city of San Juan, in the Caribbean island of Puerto Rico. A mesoscale numerical model, the Regional Atmospheric Modeling System (RAMS), is used to study the impacts of land use for urbanization in the environment including specific characteristics of the urban heat island in the San Juan Metropolitan Area (SJMA), one of the most noticeable urban cores of the Caribbean. The research also makes use of the observations obtained during the airborne San Juan Atlas Mission. Surface and raw insonde data from the mission are used to validate the atmospheric model yielding satisfactory results. Airborne high resolution remote sensing data are used to update the model's surface characteristics in order to obtain a more accurate and detailed configuration of the SJMA and perform a climate impact analysis based on land cover/land use (LCLU) changes. The impact analysis showed that the presence of the urban landscape of San Juan has an impact reflected in higher air temperatures over the area occupied by the city, with positive values of up to 2.5 degrees C, for the simulations that have specified urban LCLU indexes in the model's bottom boundary. One interesting result of the impact analysis was the finding of a precipitation disturbance shown as a difference in total accumulated rainfall between the present urban landscape and with a potential natural vegetation, apparently induced by the presence of the urban area. Results indicate that the urban-enhanced cloud formation and precipitation development occur mainly downwind of the city, including the accumulated precipitation. This spatial pattern can be explained by the presence of a larger urbanized area in the southwest sector of the city, and of the approaching northeasterly trade winds.

Comarazamy, Daniel E.↗

NASA NTRS2011

System Oriented Runway Management: A Research Update

The runway configuration used by an airport has significant implications with respect to its capacity and ability to effectively manage surface and airborne traffic. Aircraft operators rely on runway configuration information because it can significantly affect an airline's operations and planning of their resources. Current practices in runway management are limited by a relatively short time horizon for reliable weather information and little assistance from automation. Wind velocity is the primary consideration when selecting a runway configuration; however when winds are below a defined threshold, discretion may be used to determine the configuration. Other considerations relevant to runway configuration selection include airport operator constraints, weather conditions (other than winds) traffic demand, user preferences, surface congestion, and navigational system outages. The future offers an increasingly complex landscape for the runway management process. Concepts and technologies that hold the potential for capacity and efficiency increases for both operations on the airport surface and in terminal and enroute airspace are currently under investigation. Complementary advances in runway management are required if capacity and efficiency increases in those areas are to be realized. The System Oriented Runway Management (SORM) concept has been developed to address this critical part of the traffic flow process. The SORM concept was developed to address all aspects of runway management for airports of varying sizes and to accommodate a myriad of traffic mixes. SORM, to date, addresses the single airport environment; however, the longer term vision is to incorporate capabilities for multiple airport (Metroplex) operations as well as to accommodate advances in capabilities resulting from ongoing research. This paper provides an update of research supporting the SORM concept including the following: a concept of overview, results of a TRCM simulation, single airport and Metroplex modeling effort and a benefits assessment.

Lohr, Gary W.↗

NASA NTRS2016

Hybrid Electric Propulsion Technologies for Commercial Transports

NASA Aeronautics Research Mission Directorate has set strategic research thrusts to address the major drivers of aviation such as growth in demand for high-speed mobility, addressing global climate and capitalizing in the convergence of technological advances. Transitioning aviation to low carbon propulsion is one of the key strategic research thrust and drives the search for alternative and greener propulsion system for advanced aircraft configurations. This work requires multidisciplinary skills coming from multiple entities. The Hybrid Gas-Electric Subproject in the Advanced Air Transportation Project is energizing the transport class landscape by accepting the technical challenge of identifying and validating a transport class aircraft with net benefit from hybrid propulsion. This highly integrated aircraft of the future will only happen if airframe expertise from NASA Langley, modeling and simulation expertise from NASA Ames, propulsion expertise from NASA Glenn, and the flight research capabilities from NASA Armstrong are brought together to leverage the rich capabilities of U.S. Industry and Academia.

electric motor vehicles↗

NASA NTRS2009

Measurement and Characterization of Space Shuttle Solid Rocket Motor Plume Acoustics

Lift-off acoustic environments generated by the future Ares I launch vehicle are assessed by the NASA Marshall Space Flight Center (MSFC) acoustics team using several prediction tools. This acoustic environment is directly caused by the Ares I First Stage booster, powered by the five-segment Reusable Solid Rocket Motor (RSRMV). The RSRMV is a larger-thrust derivative design from the currently used Space Shuttle solid rocket motor, the Reusable Solid Rocket Motor (RSRM). Lift-off acoustics is an integral part of the composite launch vibration environment affecting the Ares launch vehicle and must be assessed to help generate hardware qualification levels and ensure structural integrity of the vehicle during launch and lift-off. Available prediction tools that use free field noise source spectrums as a starting point for generation of lift-off acoustic environments are described in the monograph NASA SP-8072: "Acoustic Loads Generated by the Propulsion System." This monograph uses a reference database for free field noise source spectrums which consist of subscale rocket motor firings, oriented in horizontal static configurations. The phrase "subscale" is appropriate, since the thrust levels of rockets in the reference database are orders of magnitude lower than the current design thrust for the Ares launch family. Thus, extrapolation is needed to extend the various reference curves to match Ares-scale acoustic levels. This extrapolation process yields a subsequent amount of uncertainty added upon the acoustic environment predictions. As the Ares launch vehicle design schedule progresses, it is important to take every opportunity to lower prediction uncertainty and subsequently increase prediction accuracy. Never before in NASA s history has plume acoustics been measured for large scale solid rocket motors. Approximately twice a year, the RSRM prime vendor, ATK Launch Systems, static fires an assembled RSRM motor in a horizontal configuration at their test facility in Utah. The remaining RSRM static firings will take place on elevated terrain, with the nozzle exit plume being mostly undeflected and the landscape allowing placement of microphones within direct line of sight to the exhaust plume. These measurements will help assess the current extrapolation process by direct comparison between subscale and full scale solid rocket motor data.

Kenny, Jeremy↗