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All sources NASA NTRS DOE OSTI

DOE OSTI2023

Excited State Dynamics of a Conformationally Fluxional Copper Coordination Complex

The conversion of solar energy into chemical fuel represents a capstone goal of the 21st century and has the potential to supply terawatts of power in a globally distributed manner. However, the disparate time scales of photodriven charge separation (~fs) and steps in chemical reactions (~μs) represent an inherent bottleneck in solar-to-fuels technology. Here to address this discrepancy, we are developing earth-abundant coordination complexes that undergo light-induced conformational rearrangements such that charge separation (CS) is hastened, while charge recombination (CR) is slowed. To these ends, we report the preparation and characterization of a new series of conformationally fluxional copper coordination complexes that contain a twisted intramolecular charge transfer (TICT) fluorophore as part of their ligand scaffold. Structural and spectroscopic characterization of the Cu(I) and Cu(II) complexes formed with these ligands in their ground states establish oxidation state-dependent conformational dynamicity, while time-resolved emission and transient absorption spectroscopies define the photopysical parameters of photo-induced excited states. Building on initial reports with a related set of molecules, the improved ligand design presented here greatly simplifies the observed photophysics, effectively shutting down unwanted ligand-centered excited states previously observed. Finally, time-dependent density functional theory (TDDFT) analyses reveal an unusual metal-to-TICT electronic transition only reported once before, and though the formation of a CS state is not observed directly through experiments, TDDFT geometry optimizations in the excited states support the formation of transient Cu(II) CS species, lending credence to the potential success of our approach. These studies establish a clear model for the excited state dynamics at play in proof-of-concept systems and clarify key design parameters for future optimizations toward achieving long-lived CS via photoinduced conformational gating.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

NASA NTRS1994

Cosmic heavy ion tracks in mesoscopic biological test objects

Since more than 20 years ago, when the National Academy of Sciences and the National Research Council of the U.S.A. released their report on 'HZE particle effects in manned spaced flight', it has been emphasized how difficult - if not even impossible - it is to assess their radiobiological impact on man from conventional studies where biological test organisms are stochastically exposed to 'large' fluences of heavy ions. An alternative, competing approach had been realized in the BIOSTACK experiments, where the effects of single cosmic as well as accelerator - heavy ions on individual biological test organisms could be investigated. Although presented from the beginning as the preferable approach for terrestrial investigations with accelerator heavy ions too ('The BIOSTACK as an approach to high LET radiation research'), only recently this insight is gaining more widespread recognition. In space flight experiments, additional constraints imposed by the infrastructure of the vehicle or satellite further impede such investigations. Restrictions concern the physical detector systems needed for the registration of the cosmic heavy ions' trajectories as well as the biological systems eligible as test organisms. Such optimized procedures and techniques were developed for the investigations on chromosome aberrations induced by cosmic heavy ions in cells of the stem meristem of lettuce seeds (Lactuca sativa) and for the investigation of the radiobiological response of Wolffia arriza, which is the smallest flowering (water) plant. The biological effects were studied by the coworkers of the Russian Institute of Biomedical Problems (IBMP) which in cooperation with the European Space Agency ESA organized the exposure in the Biosatellites of the Cosmos series. Since biological investigations and physical measurements of particle tracks had to be performed in laboratories widely separated, the preferred fixed contact between biological test objects and the particle detectors until the geometrical correlation between tracks and organisms has been established could not be maintained. This gave rise to half a dozen of coordinate systems for different measurements which finally had to be related to a single stack reference system.

Facius, R.↗

NASA NTRS2009

Exploration Life Support Technology Development for Lunar Missions

Exploration Life Support (ELS) is one of NASA's Exploration Technology Development Projects. ELS plans, coordinates and implements the development of new life support technologies for human exploration missions as outlined in NASA's Vision for Space Exploration. ELS technology development currently supports three major projects of the Constellation Program - the Orion Crew Exploration Vehicle (CEV), the Altair Lunar Lander and Lunar Surface Systems. ELS content includes Air Revitalization Systems (ARS), Water Recovery Systems (WRS), Waste Management Systems (WMS), Habitation Engineering, Systems Integration, Modeling and Analysis (SIMA), and Validation and Testing. The primary goal of the ELS project is to provide different technology options to Constellation which fill gaps or provide substantial improvements over the state-of-the-art in life support systems. Since the Constellation missions are so challenging, mass, power, and volume must be reduced from Space Shuttle and Space Station technologies. Systems engineering analysis also optimizes the overall architecture by considering all interfaces with the life support system and potential for reduction or reuse of resources. For long duration missions, technologies which aid in closure of air and water loops with increased reliability are essential as well as techniques to minimize or deal with waste. The ELS project utilizes in-house efforts at five NASA centers, aerospace industry contracts, Small Business Innovative Research contracts and other means to develop advanced life support technologies. Testing, analysis and reduced gravity flight experiments are also conducted at the NASA field centers. This paper gives a current status of technologies under development by ELS and relates them to the Constellation customers who will eventually use them.

Ewert, Michael K.↗

NASA NTRS2010

Data Access Services that Make Remote Sensing Data Easier to Use

This slide presentation reviews some of the processes that NASA uses to make the remote sensing data easy to use over the World Wide Web. This work involves much research into data formats, geolocation structures and quality indicators, often to be followed by coding a preprocessing program. Only then are the data usable within the analysis tool of choice. The Goddard Earth Sciences Data and Information Services Center is deploying a variety of data access services that are designed to dramatically shorten the time consumed in the data preparation step. On-the-fly conversion to the standard network Common Data Form (netCDF) format with Climate-Forecast (CF) conventions imposes a standard coordinate system framework that makes data instantly readable through several tools, such as the Integrated Data Viewer, Gridded Analysis and Display System, Panoply and Ferret. A similar benefit is achieved by serving data through the Open Source Project for a Network Data Access Protocol (OPeNDAP), which also provides subsetting. The Data Quality Screening Service goes a step further in filtering out data points based on quality control flags, based on science team recommendations or user-specified criteria. Further still is the Giovanni online analysis system which goes beyond handling formatting and quality to provide visualization and basic statistics of the data. This general approach of automating the preparation steps has the important added benefit of enabling use of the data by non-human users (i.e., computer programs), which often make sub-optimal use of the available data due to the need to hard-code data preparation on the client side.

Lynnes, Christopher↗

DOE OSTI2025

Electrochemical reduction of ammonia-captured CO 2 to CO over a nickel single-atom catalyst

Carbon reactive capture and conversion offers a sustainable route to valuable chemicals and fuels while aiding Green House Gas (GHG) reduction. Direct electrochemical conversion of capture solutions like bicarbonate avoids the energy demands of conventional CO 2 regeneration. Ammonium bicarbonate (NH 4 HCO 3 ) is particularly attractive due to its low decomposition temperature and ability to supply in situ CO 2 from dilute sources without requiring purified CO 2 . Meanwhile, single-atom catalysts (SACs) with nitrogen-coordinated metal sites further enhance CO 2 reduction efficiency using Earth-abundant materials. In this study, we demonstrate a nickel single-atom catalyst (Ni-SAC)-based electrolyzer that utilizes NH 4 HCO 3 as the CO 2 source, achieving significantly improved CO production performance compared to the conventional silver cathodes used in the CO 2 reduction reaction (CO 2 RR) to produce CO. The Ni-SAC cathode exhibited a Faradaic efficiency of 60.1% for CO production at −200 mA cm −2 , while the silver cathode achieved a Faradaic efficiency of only 2%, likely due to ammonium-induced poisoning. Furthermore, the integration of a customized microporous layer onto the electrode significantly increased the Faradaic efficiency from 64% to 83% at −100 mA cm −2 , emphasizing the crucial role of electrode structure optimization in enhancing CO selectivity. These findings demonstrate a sustainable and economically viable strategy for green CO production directly from CO 2 capture solutions.

30 DIRECT ENERGY CONVERSION↗

DOE OSTI2022

Advances in Machine and Deep Learning for Modeling and Real-time Detection of Multi-Messenger Sources

We live in momentous times. The science community is empowered with an arsenal of cosmic messengers to study the universe in unprecedented detail. Gravitational waves, electromagnetic waves, neutrinos, and cosmic rays cover a wide range of wavelengths and timescales. Combining and processing these datasets that vary in volume, speed, and dimensionality requires new modes of instrument coordination, funding, and international collaboration with a specialized human and technological infrastructure. In tandem with the advent of large-scale scientific facilities, the last decade has experienced an unprecedented transformation in computing and signal-processing algorithms. The combination of graphics processing units, deep learning, and the availability of open source, high-quality datasets has powered the rise of artificial intelligence. This digital revolution now powers a multibillion dollar industry, with far-reaching implications in technology and society. In this chapter, we describe pioneering efforts to adapt artificial intelligence algorithms to address computational grand challenges in multi-messenger astrophysics. We review the rapid evolution of these disruptive algorithms, from the first class of algorithms introduced in early 2017 to the sophisticated algorithms that now incorporate domain expertise in their architectural design and optimization schemes. We discuss the importance of scientific visualization and extreme-scale computing in reducing time-to-insight and obtaining new knowledge from the interplay between models and data.

Artificial Intelligence↗

DOE OSTI2023

High-Temperature Rotating Disk Electrode Study of Platinum Bimetallic Catalysts in Phosphoric Acid

Understanding the H 3 PO 4 effect on the catalyst’s activity under a relevant condition is important for high-temperature polymer electrolyte membrane fuel cell (HT-PEMFC) catalyst research. Here, we report a high-temperature rotating disk electrode (HT-RDE) study of oxygen reduction reaction (ORR) in H 3 PO 4 . With the regular electrochemical protocol, we found that H 3 PO 4 reduction could occur during cyclic voltammetry study and form a reductive species—phosphorus acid (H 3 PO 3 ). Further, to obtain reliable ORR measurement, we optimized the protocol to avoid the H 3 PO 3 generation. The ORR activity of carbon-supported PtM (M = Fe, Co, Ni, Ru, Pd, and Ir) bimetallic alloy catalysts measured with this HT-RDE method showed higher ORR activity than Pt. To understand the alloying effect, we combine experiments in diluted solutions to distinguish the alloying effect on Pt–O binding and Pt–H 3 PO 4 binding. The results indicate that H 3 PO 4 mainly reduces available sites for ORR, with little effect on neighboring site’s Pt–O binding via Pt–H 3 PO 4 interaction, which is also supported by the density functional theory calculation of the Pt–O binding energy with/without H 2 PO 4 . Further study in a phosphoric acid-doped quaternary ammonium-biphosphate ion pair coordinated polyphenylene (PA-QAPOH) membrane electrode assembly (MEA) shows that the active alloy catalyst has better performance in both the HT-RDE and MEA. Also, the MEA gives higher ORR activity than the HT-RDE because of the higher pressure and less phosphoric acid content of the MEA. Yet, the gap between the HT-RDE and MEA is significantly smaller than that between the room temperature (RT)-RDE and MEA, suggesting the importance of temperature and H 3 PO 4 concentration in understanding ORR in HT-PEMFCs.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

DOE OSTI2025

Highly dense atomic Fe–Ni dual metal sites for efficient CO 2 to CO electrolyzers at industrial current densities

Carbon-supported, atomically dispersed, nitrogen-coordinated metal sites (e.g., Fe and Ni) are arguably the most promising catalysts for the electrochemical reduction of CO 2 to CO due to their unique catalytic properties and the use of earth-abundant elements. However, conventional single metal sites are constrained by their structural simplicity, causing either too weak or too strong absorption/desorption of multiple critical intermediates (e.g., *COOH and *CO). Current catalysts also suffer from ultra-low loadings (<1.0 wt%) of atomic metal active sites in catalysts, leading to inadequate performance for CO 2 -to-CO conversion. Here, we develop dual Ni/Fe metal site catalysts with significantly increased atomically dispersed metal loadings (up to 4.8 wt%). A gas-phase chemical vapor deposition (CVD) approach to introducing single Ni sites was integrated with Fe 2 O 3 /ZIF-8 precursors, followed by an optimal thermal activation. The optimized CVD-Ni/Fe–N–C catalyst exhibited remarkable electrocatalytic performance for the CO 2 reduction to CO in a continuous membrane-electrode-assembly electrolyzer, achieving a maximum CO faradaic efficiency (FE CO ) of 96% at a current density of 700 mA cm −2 in a near-neutral electrolyte. Furthermore, a desirable but challenging acidic flow-cell electrolyzer was designed using this dual metal site catalyst to improve CO 2 utilization, accomplishing a FE CO of up to 95% at a CO partial current density close to 600 mA cm −2 . Density functional theory (DFT) calculations suggest a synergetic effect between Fe–Ni pairs facilitating *COOH intermediate formation and *CO desorption simultaneously during CO 2 to CO conversion. This is key to breaking the linear scaling relationship of conventional single-metal site catalysts during the CO 2 reduction reaction.

36 MATERIALS SCIENCE↗

DOE OSTI2023

Long plasma duration operation analyses with an international multi-machine (tokamaks and stellarators) database

Combined high-fusion performance and long-pulse operation is one of the key integration challenges for fusion energy development in magnetic devices. Addressing these challenges requires an integrated vision of physics and engineering aspects with the purpose of simultaneously increasing time duration and fusion performance. Significant progress has been made in tokamaks and stellarators, including very recent achievement in duration and/or performance. This progress is reviewed by analyzing the experimental data (109 plasma pulses with a total of 3200 data points, i.e. on average 29 data per pulse) provided by ten tokamaks (in alphabetical order: Axially Symmetric Divertor Experiment Upgrade, DIII-D, Experimental Advanced Superconducting Tokamak, Joint European Torus, JT-60 Upgrade, Korea Superconducting Tokamak Advanced Research, tokamak à configuration variable, Tokamak Fusion Test Reactor, Tore Supra, W Environment in Steady-State Tokamak) and two stellarators (Large Helical Device and Wendelstein 7-X) expanding the pioneering work of Kikuchi (Kikuchi M. and Azumi M. 2015 Frontiers in Fusion Research II: Introduction to Modern Tokamak Physics (Springer)). Data have been gathered up to January 2022 and coordination has been provided by the recently created International Energy Agency-International Atomic Energy Agency international Coordination on International Challenges on Long duration OPeration group. By exploiting the multi-machine international database, recent progress in terms of injected energies (e.g. 1730 MJ in L-mode, 425 MJ in H-mode), durations (1056 s in L-mode, 101 s in H-mode), injected powers, and sustained performance will be reviewed. Progress has been made to sustain long-pulse operation in tokamaks and stellarators with superconducting coils, actively cooled components, and/or with metallic walls. The graph of the fusion triple products as a function of duration shows a dramatic reduction of, at least two orders of magnitude when increasing the plasma duration from less than 1 s to 100 s. Indeed, long-pulse operation is usually reached in dominant electron-heating modes at reduced density (current drive optimization) but with low ion temperatures ranging from 1 to 3 keV for discharges above 100 s. Difficulties in extending the duration may arise from coupling high heating powers over long durations and the evolving plasma-wall interaction towards an unstable operational domain. Possible causes limiting the duration and critical issues to be addressed prior to ITER operation and DEMO design are reported and analyzed.

70 PLASMA PHYSICS AND FUSION TECHNOLOGY↗

NASA NTRS2025

Identifying Cognitive Capabilities Required for Optimal Exploration EVA Performance: A Cognitive Task Analysis

BACKGROUND Extravehicular activity (EVA) is one of the most dangerous and cognitively demanding actions that astronauts can execute, and the cognitive demands associated with future exploration EVA on the Moon and Mars are expected to be higher compared to EVA currently conducted from the International Space Station (ISS). Decrements in cognitive performance present an important risk to crew safety during exploration mission class EVA. Yet there is currently insufficient characterization of the cognitive capabilities required prior to, during, and following EVA. Furthermore, it is unclear which cognitive domains are most important for conducting mission critical decisions with crew safety implications. To address this gap, we conducted a cognitive task analysis of exploration EVA to characterize the cognitive capabilities, critical safety decisions, and contributing factors (e.g., lunar communications delay) important to monitor for optimal performance in future exploration EVA. This cognitive task analysis was conducted through interviews with astronauts and subject matter experts in EVA research and operations. Interviews focused on exploration EVA and elicited feedback on the cognitive capabilities required for specific EVA tasks and subtasks. The information from this cognitive task analysis will help close the gap in our understanding of the key cognitive capabilities required for safe decision-making during exploration mission class EVA on the Moon and Mars. METHOD We used an applied cognitive task analysis method1 over the course of interviews with a total of 15 NASA astronauts and subject matter experts in EVA. Each interview was led by a scientist with expertise in cognitive neuroscience from the Behavioral Health & Performance (BHP) Laboratory at NASA Johnson Space Center. Notes were taken by a research coordinator in the BHP Laboratory and interviews were recorded on Microsoft Teams to ensure the accuracy of notetaking. In the first interview protocol, participants were asked about the specific tasks and cognitive demands associated with EVA. This provided a high-level overview of the steps involved in the major tasks conducted during exploration EVA, as well as which of the steps require the most cognitive skill. Next, participants completed a knowledge audit, which employs a set of probes designed to describe types of domain knowledge of skill and elicit appropriate examples. In the second interview protocol, completed with a separate set of subject matter experts, interviewees were asked to complete a simulated incapacitated crew rescue (ICR) scenario2, which provided specific context that allowed probing around relevant issues such as situational awareness and potential errors. Experts were then asked to identify the knowledge, skills, and abilities (KSAs) underlying each EVA task and to provide ratings on the importance and cognitive demand of each KSA. Finally, participants also described the most likely and consequential critical safety incidents related to decrements in cognitive performance during exploration EVA and assessed the impact of lunar communication delay on cognitive performance. RESULTS & DISCUSSION Interviews for this cognitive task analysis are nearly complete and results will be presented in full at IWS 2025. Results will include a summary of all expert ratings of EVA tasks and subtasks, qualitative summaries of content from each interview part, and a discussion of future directions for products addressing cognitive performance monitoring and cognitive domain mapping in exploration EVA.

S R Anderson↗

DOE OSTI2023

Artificial intelligence models, photos, and data associated with the manuscript “Quantifying Streambed Grain Size, Uncertainty, and Hydrobiogeochemical Parameters Using Machine Learning Model YOLO” (v2)

This data package is associated with the manuscript “Quantifying Streambed Grain Size, Uncertainty, and Hydrobiogeochemical Parameters Using Machine Learning Model YOLO” published in Water Resources Research (Chen et al., 2024). This data package includes the training, validation, testing, and prediction data used by the artificial intelligence (AI) model for automated grain size and hydro-biogeochemistry quantification using streambed photos. The grain size data are extracted for each photo using You Look Only Once (YOLO), a pre-trained object detection model. This data package was originally published in October 2023. It was updated August 2025 (v2; new and modified files). File and folder names were not revised to indicate changes. See the change history section in the readme for more details. Please see flmd.csv for a list of all files contained in this data package and descriptions for each. Please see dd.csv for a data dictionary that defines the column headers of .csv files in the data package. This dataset is comprised of one data folder containing (1) file-level metadata; (2) data dictionary; (3) readme; and (4) six subfolders. Subfolders 1 to 4 include the training, validation, testing, and prediction data. Subfolder 5_Summary includes the summary results of different combinations of training, validation, testing, and prediction data. Subfolder 6_SupplementalData includes additional data downloaded from public sources (Kaufman et al., 2023a; Kaufman et al., 2023b; Garefalakis et al., 2023; Mair et al., 2024; https://github.com/river-corridors-sfa/Geospatial_variables). In total, the data package includes 110 folders and 44,283 files. These files include 9,047 .jpg photos, 1 .png photo, 3 .tif photos; 26,639 photo labels and individual grain sizes and probability from AI (.txt); 8,447 grain size distribution data (.dat); and 126 CSV files for results summary, and 14 required metadata files (.xlsx). The summary CSV files contain 68 columns and approximately 2,200 rows that represent photo names, site locations, recording time, GPS coordinates, grains sizes (D10, D50, D60, and D84), number of grains, and additional hydro-biogeochemical data such as water depth, flow velocity, Manning’s coefficient, friction factor, hydraulic conductivity, permeability, streambed interstitial velocity magnitude, mass transfer rate, and nitrate uptake velocity. The photos were obtained from 75 sites in the Yakima River Basin and the Columbia River shorelines, and other associated data from samples and sensors obtained when the photos were taken are publicly available (Fulton et al. 2022; Grieger et al. 2023). All files are .csv, .txt, .dat, .jpg, or .pdf. We acknowledge the Yakama Nation as owners and caretakers of the lands where we collected some of these data. We thank the Confederated Tribes and Bands of the Yakama Nation Tribal Council and Yakama Nation Fisheries for working with us to facilitate sample collection and optimization of data usage according to their values and worldview.

54 ENVIRONMENTAL SCIENCES↗

DOE OSTI2023

On the Feasibility of Market Manipulation and Energy Storage Arbitrage via Load-Altering Attacks

Around the globe, electric power networks are transforming into complex cyber–physical energy systems (CPES) due to the accelerating integration of both information and communication technologies (ICT) and distributed energy resources. While this integration improves power grid operations, the growing number of Internet-of-Things (IoT) controllers and high-wattage appliances being connected to the electric grid is creating new attack vectors, largely inherited from the IoT ecosystem, that could lead to disruptions and potentially energy market manipulation via coordinated load-altering attacks (LAAs). In this article, we explore the feasibility and effects of a realistic LAA targeted at IoT high-wattage loads connected at the distribution system level, designed to manipulate local energy markets and perform energy storage (ES) arbitrage. Realistic integrated transmission and distribution (T&D) systems are used to demonstrate the effects that LAAs have on locational marginal prices at the transmission level and in distribution systems adjacent to the targeted network.

25 ENERGY STORAGE↗

NASA NTRS2013

Management of the Atmosphere Resource Recovery and Environmental Monitoring Project

The Advanced Exploration Systems Program's Atmosphere Resource Recovery and Environmental Monitoring (ARREM) project is working to further optimize atmosphere revitalization and environmental monitoring system architectures. This paper discusses project management strategies that tap into skill sets across multiple engineering disciplines, projects, field centers, and industry to achieve the project success. It is the project's objective to contribute to system advances that will enable sustained exploration missions beyond Lower Earth Orbit (LEO) and improve affordability by focusing on the primary goals of achieving high reliability, improving efficiency, and reducing dependence on ground-based logistics resupply. Technology demonstrations are achieved by infusing new technologies and concepts with existing developmental hardware and operating in a controlled environment simulating various crewed habitat scenarios. The ARREM project's strengths include access to a vast array of existing developmental hardware that perform all the vital atmosphere revitalization functions, exceptional test facilities to fully evaluate system performance, and a well-coordinated partnering effort among the NASA field centers and industry partners to provide the innovative expertise necessary to succeed.

Roman, Monsi↗

NASA NTRS2021

Assessing Relay Communications for Mars Sample Return Surface Mission Concepts

The Mars Sample Return (MSR) Campaign would be a 3-mission campaign concept supported by NASA and ESA to return samples from the Mars surface. MSR would, for the first time ever, present a need to communicate with multiple surface assets that are co-located on Mars in a coordinated effort to accomplish the unified objective of fetching, transporting, and returning samples from Mars. Currently, Mars surface assets relay data to and from Earth using a number of orbiters in what’s known as the Mars Relay Network (MRN). This network is characterized by a small number of surface assets distributed across the Martian globe and a larger number of orbiters to provide relay services. As of June 2020, there are two surface assets for which five orbiters are providing relay. During the MSR Campaign, there would be two rovers and a lander that all would require relay communication from a small number of Mars orbiters to meet the aggressive MSR timeline. The inversion of the current MRN paradigm, a system of many surface assets requiring relay and few orbiters to provide relay, necessitates the unique challenge of optimally allocating relay passes to maximize the operational capability of all assets. The allocation must consider a large number of trade variables including Mars asset operational requirements and Earth ground system constraints, including staffing schedules, operations planning across time zones, and more. To address these telecommunication challenges, the Mars Asset Relay Mission Link Allocation Design Environment (MARMLADE) tool was developed. It is a MATLAB-based tool to assign orbiter passes or Direct-From-Earth (DFE) links to each of the three surface assets and quantify the operational efficiency of each surface asset.MARMLADE uses a data set of simulated Mars relay orbiter geometry and telecommunication capabilities provided by JPL’s Telecom Orbit Analysis and Simulation Tool (TOAST) software to compute which asset should get each pass based on a series of heuristics and predictions of all assets’ states. Within MARMLADE, the user can provide inputs including the option for time-based pass splitting, fixed FWD data rate capabilities, DFE communication capabilities, and link parameters allowing for the assessment of complex operations and hardware trades using surface mission operational efficiency as a primary figure of merit. As the MSR mission concepts continue to mature, MARMLADE is being used to assess ability of all MSR elements to meet the surface mission timeline requirements and to provide relay link allocations to each of the MSR surface assets.This paper will describe the motivation and design of the MARMLADE tool and how it is being used to perform campaign and mission level trades, generate requirements, and support development of the MSR surface mission scenarios.

Lee, Charles↗

DOE OSTI2025

Bridging Atomic Solvation Environment with Electrochemical Properties for the Bis(trifluoromethylsulfonyl)imide-Based Divalent Cation Electrolytes for the Next-Generation Energy Storage Systems

A deep molecular-level understanding of the multivalent electrolyte and its correlation with the electrochemical properties is crucial for designing optimized electrolytes for next-generation rechargeable batteries. Comprehensive knowledge of the atomic level of the solvation structure and its connection with electrochemical stability and ion transport properties is especially critical. However, the interaction of these three components coupled with clear atomistic insights is lacking in the literature. Here, our current contribution evaluates representative electrolytes with the bis(trifluoromethanesulfonyl)imide (TFSI) anions for multivalent cations of Mg, Ca, and Zn, at different ionic conditions with and without a cosolvated environment in ether-based solvent. Two critical problems are investigated: first, resolving the solvation structures in the electrolyte solutions as a function of concentrations through pair distribution function analysis and the corresponding electrochemical transport properties; second, unmasking the quantitative correlation of the atomistic environment with both electrochemical kinetics and cation dependence. We discovered that the magnesium- and calcium-based electrolytes display versatile coordination lengths but poor average anodic stability due to ion pairing with TFSI - . On the contrary, the zinc-based electrolytes show the shortest solvent coordination lengths, shielding the Zn cation from rigid solvent interactions and resulting in the highest anodic stabilities. Calcium-based electrolytes exhibit the longest and most concentration-independent coordination lengths. This work provides valuable insights into the molecular structural and electrochemical features of diverse multivalent electrolyte systems with cations in various solvation environments, emphasizing the importance of the solvation structure and construction in designing high-performance electrolytes.

cation coordination↗

DOE OSTI2021

Actinide Molten Salts: A Machine-Learning Potential Molecular Dynamics Study

We know that actinide molten salts represent a class of important materials in nuclear energy. Understanding them at a molecular level is critical to proper and optimal design of relevant technological applications. Yet, owing to the complexity of electronic structure due to the 5f orbitals, computational studies of heavy elements in condensed phases using ab initio potentials to study the structure and dynamics of these elements embedded in molten salts are difficult. This lack of efficient computational protocols makes it difficult to obtain information on properties that require extensive statistical sampling like transport. To tackle this problem, we adopted a machine-learning approach to study ThCl 4 -NaCl and UCl 3 -NaCl binary systems. The machine-learning potential, with the density functional theory accuracy, allows us to obtain long molecular dynamics trajectories (ns) for large systems (10 3 atoms) at a considerably low computing cost, thereby efficiently gaining information about their bonding structures, thermodynamics, and dynamics at a range of temperature. We observed a considerable change in the coordination environments of actinide elements and their characteristic coordination-sphere lifetime. Our study also suggests that actinides in molten salts may not follow well known entropy-scaling laws.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

DOE OSTI2024

Distributionally Robust Decentralized Volt-Var Control With Network Reconfiguration

Here, this paper presents a decentralized volt-var optimization (VVO) and network reconfiguration strategy to address the challenges arising from the growing integration of distributed energy resources, particularly photovoltaic (PV) generation units, in active distribution networks. To reconcile control measures with different time resolutions and empower local control centers to handle intermittency locally, the proposed approach leverages a two-stage distributionally robust optimization; decisions on slow-responding control measures and set points that link neighboring subnetworks are made in advance while considering all plausible distributions of uncertain PV outputs. We present a decomposition algorithm with an acceleration scheme for solving the proposed model. Numerical experiments on the IEEE 123 bus distribution system are given to demonstrate its outstanding out-of-sample performance and computational efficiency, which suggests that the proposed method can effectively localize uncertainty via risk-informed proactive timely decisions.

24 POWER TRANSMISSION AND DISTRIBUTION↗

NASA NTRS2004

Reducing Errors by Use of Redundancy in Gravity Measurements

A methodology for improving gravity-gradient measurement data exploits the constraints imposed upon the components of the gravity-gradient tensor by the conditions of integrability needed for reconstruction of the gravitational potential. These constraints are derived from the basic equation for the gravitational potential and from mathematical identities that apply to the gravitational potential and its partial derivatives with respect to spatial coordinates. Consider the gravitational potential in a Cartesian coordinate system {x1,x2,x3}. If one measures all the components of the gravity-gradient tensor at all points of interest within a region of space in which one seeks to characterize the gravitational field, one obtains redundant information. One could utilize the constraints to select a minimum (that is, nonredundant) set of measurements from which the gravitational potential could be reconstructed. Alternatively, one could exploit the redundancy to reduce errors from noisy measurements. A convenient example is that of the selection of a minimum set of measurements to characterize the gravitational field at n3 points (where n is an integer) in a cube. Without the benefit of such a selection, it would be necessary to make 9n3 measurements because the gravitygradient tensor has 9 components at each point. The problem of utilizing the redundancy to reduce errors in noisy measurements is an optimization problem: Given a set of noisy values of the components of the gravity-gradient tensor at the measurement points, one seeks a set of corrected values - a set that is optimum in that it minimizes some measure of error (e.g., the sum of squares of the differences between the corrected and noisy measurement values) while taking account of the fact that the constraints must apply to the exact values. The problem as thus posed leads to a vector equation that can be solved to obtain the corrected values.

Kulikov, Igor↗