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DOE OSTI2022

Carboxylic acid ligand substituent impacts hydrosilylation activity of platinum single atom catalysts on ceria

Current industrially employed hydrosilylation catalysts rely on homogeneous platinum catalysts which are not recovered after the reaction. To eliminate this issue, our group has been working to optimize recyclability of heterogeneous platinum single atom catalysts (SACs) on ceria via 1,10-phenanthroline-5,6-dione ligands (PDO), which incorporates mono (PDO-C) and dicarboxylic acid (PDO-C2) groups in the 2- and 9-position of PDO ligand to increase metal–surface interaction. DRIFTS results confirm carboxylic acid coordination to the terminal hydroxy groups of the ceria surface. New catalyst synthesis conditions wherein PDO was combined with the metal prior to exposure to the surface allow control of Pt oxidation state on the surface. Here, the highest metal loading was observed for PDO and PDO-C, correlating with improved catalytic recyclability compared to the PDO-C2 ligand. It is proposed that the location of the carboxylic acid groups and the steric effects can explain the lower activity and metal loading for PDO-C2 ligands. Post-reaction XPS and DRIFTS spectra show the appearance of new Si and O species on the catalyst during the hydrosilylation reaction, indicating the silane reagent is depositing on the surface. The silane coverage and leaching of catalyst from the surface is the cause for the reduced catalytic activity.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

DOE OSTI2022

Defect Structure in Quantum-Cutting Yb3+-Doped CsPbCl3 Perovskites Probed by X-Ray Absorption and Atomic Pair Distribution Function Analysis

Ytterbium-doping in all-inorganic lead-halide perovskites (CsPb(Cl1-xBrx)3) generates novel properties including quantum cutting and narrow line emission, making these materials attractive spectral down-converters for solar photovoltaics. The relationship between this optical efficiency and the defect structure(s) associated with Yb3+ dopants within perovskites is not well understood. Various charge-neutral doping motifs have previously been proposed and studied computationally, including clusters involving two substitutional Yb3+ ions charge-compensated by a single local Pb2+ vacancy. Near-band-edge defect states associated with such motifs are believed to play an important mechanistic role in quantum cutting itself. Here, we report the results of X-ray absorption and X-ray total-scattering measurements on ytterbium-doped CsPbCl3. XANES shows that the dopant oxidation state is exclusively Yb3+, and a combination of Yb L3 and Pb L3 EXAFS shows that this Yb3+ substitutes exclusively at Pb2+ sites, where it adopts a pseudo-octahedral [YbCl6]3- coordination environment. Shell-by-shell fits to the data show a short Yb-Cl bond distance of 2.58 Å compared to the Pb-Cl bond distance of 2.83 Å. We confirm this finding by X-ray pair distribution function analysis, which also shows evidence of additional Pb2+ vacancy formation induced by Yb3+ doping. We evaluate whether this is the primary mechanism of charge compensation using simulated EXAFS and pair distribution function data for several computed defect structures. Together, these results resolve the local dopant structures and charge-compensation mechanisms in lanthanide-doped all-inorganic lead-halide perovskites, and, as such, significantly advance the understanding of structure-function relationships in this important class of materials.

Kluherz, Kyle (ORCID:0000000279865167)↗

DOE OSTI2023

Second Report of the Nuclear Data Subcommittee of the Nuclear Science Advisory Committee

The central importance of the nuclear data curated by the US Nuclear Data Program (USNDP) for clean energy generation, national security, nonproliferation, medical applications, and space exploration as well as basic science was described in a prior report issued by the DOE/NSF Nuclear Science Advisory Committee subcommittee on Nuclear Data (NSAC-ND) in September 2022. In this report, we present a set of fourteen (14) recommendations that will enhance and advance DOE-NP's stewardship of nuclear data. The first three recommendations focus on the existing core USNDP capabilities, namely: 1) Support the nuclear structure evaluation workforce to improve the currency, consistency, and accessibility of the Evaluated Nuclear Structure Data File (ENSDF); 2) Enhance nuclear reaction evaluation within the USNDP in support of the Evaluated Nuclear Data File (ENDF) through expansion of the workforce and integration of high-performance computing, automation, and machine learning and; 3) Continue atomic mass evaluation in support AME and NUBASE databases. This is followed by eight (8) recommendations representing new cross-cutting initiatives involving both measurement and evaluation to address outstanding nuclear data needs. These new initiatives require a highly trained, diverse workforce that includes personnel with expertise from both inside and outside the nuclear physics community from which evaluators have traditionally been recruited. As such, many of these initiatives are accomplished via a Topical Nuclear Data Collaborations (TNDC). A TNDC is made up of domestic and international stakeholders, subject matter and nuclear data experts, and nuclear data evaluators and features a workforce development plan to ensure that nuclear data evaluators maintain currency in the relevant applications and are seen as equity partners in the endeavor. These include: 1) Establish a coordinated effort to improve evaluation and modeling in nuclear astrophysics for stellar dynamics, multi-messenger astronomy and nucleosynthesis; 2) Initiate a TNDC to develop and maintain nuclear structure evaluation beyond discrete states, including nuclear level densities, photon strength functions and photonuclear data for improved reaction modeling, and exploring nuclear structure at finite temperature; 3) Create a TNDC to perform correlated fission data evaluation, including cross sections, fragment yields, v(A), v(E n ) for nuclear energy, national security, nonproliferation and basic science; 4) From a panel of subject matter experts to establish and annually update a roster of key decay data to nurture its accelerated dissemination including both measurement and evaluation for targeted high-value nuclides for national security, nonproliferation and medical applications; 5) Comprehensive, consistent neutron-induced structure and reaction data for nuclear energy, national security, nonproliferation and planetary nuclear spectroscopy; 6) Charged-particle stopping powers for detector design, space effects and ion beam therapy; 7) High-energy reactions for space exploration and medical nuclide production, and; 8) The creation of an infrastructure for open data and data preservation for use by the entire nuclear physics community. All told, these initiatives require approximately $6.5M increase in NP support of the USNDP in fiscal year 2023 dollars and would require at least 3-5 years to carry out due to the length of time needed to recruit and train new nuclear data researchers. This relatively modest investment would help ensure that the fruits of the nuclear data research carried out by DOE-NP and its collaborators would be brought to bear to address some of the most important needs of our nation and the world. To ensure effective execution of this plan, we present an overview of recruitment, training, and retention goals for the USNDP, the centerpiece of which is a mutually agreed upon code of conduct. Finally, we identify the facility and instrumentation needed to perform the recommended experimental activities. This includes a short review of target fabrication capabilities, reactors, neutron beam, light- and heavy-stable ion, gamma-ray, high-energy and radioactive ion beam facilities. Lastly, a more complete appendix of experimental facilities previously compiled is included with new input provided for 6 facilities.

73 NUCLEAR PHYSICS AND RADIATION PHYSICS↗

NASA NTRS1973

Land resources survey for the state of Michigan

The usefulness of ERTS-1 satellite imagery as an information source for a statewide inventory of Michigan's land resources is documented. The project is currently relying on photointerpretation of MSS photography and computed processed results. The first task completed was a 1:500,000 scale land use map of the state in four classes: urban, forest, water, and agriculture and other. This map was constructed from existing (pre-ERTS-1) information sources including federal, state and county maps, and aerial photography. An ERTS color IR photomosaic for the entire state will also be constructed at a scale of 1:250,000. The Institute is currently working on tape processed data that will include both recognition data as well as a UTM coordinate addressing capability so that the final tape can be inputed directly into computerized land use and transportation corridor analysis models.

Sellman, B.↗

NASA NTRS1988

Splitting of inviscid fluxes for real gases

Flux-vector and flux-difference splittings for the inviscid terms of the compressible flow equations are derived under the assumption of a general equation of state for a real gas in equilibrium. No necessary assumptions, approximations or auxiliary quantities are introduced. The formulas derived include several particular cases known for ideal gases and readily apply to curvilinear coordinates. Applications of the formulas in a TVD algorithm to one-dimensional shock-tube and nozzle problems show their quality and robustness.

Liou, Meng-Sing↗

NASA NTRS1988

Splitting of inviscid fluxes for real gases

Liou, Meng-Sing↗

NASA NTRS1990

Splitting of inviscid fluxes for real gases

Flux-vector and flux-difference splittings for the inviscid terms of the compressible flow equations are derived under the assumption of a general equation of state for a real gas in equilibrium. No necessary assumptions, approximations for auxiliary quantities are introduced. The formulas derived include several particular cases known for ideal gases and readily apply to curvilinear coordinates. Applications of the formulas in a TVD algorithm to one-dimensional shock-tube and nozzle problems show their quality and robustness.

Liou, Meng-Sing↗

NASA NTRS1981

Two-Dimensional Inlet Simulation Using a Diagonal Implicit Algorithm

A modification of an implicit approximate-factorization finite-difference algorithm applied to the two-dimensional Euler and Navier-Stokes equations in general curvilinear coordinates is presented for supersonic freestream flow about and through inlets. The modification transforms the coupled system of equations Into an uncoupled diagonal form which requires less computation work. For steady-state applications the resulting diagonal algorithm retains the stability and accuracy characteristics of the original algorithm. Solutions are given for inviscid and laminar flow about a two-dimensional wedge inlet configuration. Comparisons are made between computed results and exact theory.

Chaussee, D.S.↗

NASA NTRS1999

Nanomechanics of Carbon and CxByNz Nanotubes: Via a Quantum Molecular Dynamics Method

Nanomechanics of single-wall C, BN and BC$_3$ and B doped C nanotubes under axial compression and tension are investigated through a generalized tight-binding molecular dynamics (GTBMD) and {\it ab-initio} electronic structure methods. The dynamic strength of BN, BC$_3$ and B doped C nanotubes for small axial strain are comparable to each other. The main difference is in the critical strain at which structural collapse occurs. For example, even a shallow doping with B lowers the value of critical strain for C nanotubes. The critical strain for BN nanotube is found to be more than that for the similar C nanotube. Once the structural collapse starts to occur we find that carbon nanotubes irreversibly go into plastic deformation regime via the formation of tetrahedral (four-fold coordinated) bonds at the location of sharp pinches or kinks. This finding is considerably different from the classical MD (molecular dynamics) simulation results known so far. The energetics and electronic densities of states of the collapsed structures, investigated with {\it ab-initio) methods, will also be discussed.

Srivastava, Deepak↗

NASA NTRS2011

NASA Education Recommendation Report - Education Design Team 2011

NASA people are passionate about their work. NASA's missions are exciting to learners of all ages. And since its creation in 1958, NASA's people have been passionate about sharing their inspiring discoveries, research and exploration with students and educators. In May 2010, NASA administration chartered an Education Design Team composed of 12 members chosen from the Office of Education, NASA's Mission Directorates and Centers for their depth of knowledge and education expertise, and directed them to evaluate the Agency's program in the context of current trends in education. By improving NASA's educational offerings, he was confident that the Agency can play a leading role in inspiring student interest in science, technology, engineering and mathematics (STEM) as few other organizations can. Through its unique workforce, facilities, research and innovations, NASA can expand its efforts to engage underserved and underrepresented communities in science and mathematics. Through the Agency's STEM education efforts and science and exploration missions, NASA can help the United States successfully compete, prosper and be secure in the 21st century global community. After several months of intense effort, including meeting with education experts; reviewing Administration policies, congressional direction and education research; and seeking input from those passionate about education at NASA, the Education Design Team made six recommendations to improve the impact of NASA's Education Program: (1) Focus the NASA Education Program to improve its impact on areas of greatest national need (2) Identify and strategically manage NASA Education partnerships (3) Participate in National and State STEM Education policy discussions (4) Establish a structure to allow the Office of Education, Centers and Mission Directorates to implement a strategically integrated portfolio (5) Expand the charter of the Education Coordinating Committee to enable deliberate Education Program design (6) Improve communication to inspire learners

Pengra, Trish↗

NASA NTRS2018

Robonaut 2 and Watson: Cognitive Dexterity for Future Exploration

Future exploration missions will dictate a level of autonomy never before experienced in human spaceflight. Mission plans involving the uncrewed phases of complex human spacecraft in deep space will require a coordinated autonomous capability to be able to maintain the spacecraft when ground control is not available. One promising direction involves embedding intelligence into the system design both through the employment of state-of-the-art system engineering principles as well as through the creation of a cognitive network between a smart spacecraft or habitat and embodiments of cognitive agents. The work described here details efforts to integrate IBM's Watson and other cognitive computing services into NASA Johnson Space Center (JSC)'s Robonaut 2 (R2) anthropomorphic robot. This paper also discusses future directions this work will take. A cognitive spacecraft management system that is able to seamlessly collect data from subsystems, determine corrective actions, and provide commands to enable those actions is the end goal. These commands could be to embedded spacecraft systems or to a set of robotic assets that are tied into the cognitive system. An exciting collaboration with Woodside provides a promising Earth-bound testing analog, as controlling and maintaining not normally manned off-shore platforms have similar constraints to the space missions described.

Badger, Julia M.↗

DOE OSTI2025

Exploring the influence of transition metals on f-element bonding

The United States aims to triple its nuclear energy production by 2050, which will result in increased uranium usage and spent nuclear fuel generation. This highlights the need for a comprehensive understanding of actinide coordination chemistry, which is crucial for the extraction, processing, purification, and fabrication of uranium-based fuels. Moreover, it is vital for the reprocessing or safe disposal of nuclear waste and effective remediation efforts. Achieving this successfully requires an in-depth understanding of f-electron behavior, as “the role of 5f electrons in bond formation remains a fundamental topic in actinide chemistry”. Introducing a second metal into the system can increase structural dimensionality and diversify structural architecture. Heterometallic systems can also alter material properties, such as magnetic and spectroscopic characteristics, luminescence, and actinide mobility. Additionally, secondary transition metals, even when present only in the second coordination sphere and not directly coordinated, can influence the electron density at the actinyl metal center. In this study, uranium heterometallic single crystals were synthesized by incorporating transition metals such as iron(III), iron(II), nickel(II), manganese(II), copper(I), and cobalt(II). The crystals were formed using 2,6-pyridine dicarboxylic acid and other structurally similar ligands with varying functional groups. The synthesized crystals were analyzed using an extensive array of analytical and computational characterization techniques, including single crystal X-ray diffraction, Raman and infrared spectroscopy, and density functional theory calculations.

37 - INORGANIC, ORGANIC, PHYSICAL AND ANALYTICAL C↗

DOE OSTI2022

Taylor wave solution for a general equation of state

This document describes a solution procedure for calculating the Taylor wave behind an unsupported Chapman–Jouguet (CJ) detonation in planar, cylindrical, and spherical geometries given a general equation of state. The resulting semi-analytic solution can be utilized to examine new equation of state models for detonation products and during the verification of hydrodynamic codes. The governing partial differential equations are reduced to ordinary differential equations in both characteristic and self-similar forms. The first-order systems corresponding to each geometry are amenable to solution numerically using commonly available methods. A difficulty arises at the CJ point in radial coordinates where the similarity equations become singular. Two separate strategies are proposed to integrate the first-order system. The first one uses an asymptotic approximation near the CJ point that can be used to perturb the boundary conditions. The second one applies a change of variables which removes the singularity at the expense of an additional equation to be integrated. A test problem is provided for the Davis products equation of state to illustrate the qualitative features of the Taylor wave in each geometric configuration and compared with a Lagrangian hydrodynamics research code. A Python code listing gives an implementation using the SciPy library to assists users in generating the results.

97 MATHEMATICS AND COMPUTING↗

DOE OSTI2021

Strategy for distributed controller defence: Leveraging controller roles and control support groups to maintain or regain control in cyber-adversarial power systems

Distributed controllers play a prominent role in electric power grid operation. The coordinated failure or malfunction of these controllers is a serious threat, where the resulting mechanisms and consequences are not yet well-known and planned against. If certain controllers are maliciously compromised by an adversary, they can be manipulated to drive the system to an unsafe state. The authors present a strategy for distributed controller defence (SDCD) for improved grid tolerance under conditions of distributed controller compromise. The work of the authors’ first formalises the roles that distributed controllers play and their control support groups using controllability analysis techniques. With these formally defined roles and groups, the authors then present defence strategies for maintaining or regaining system control during such an attack. A general control response framework is presented here for the compromise or failure of distributed controllers using the remaining, operational set. The SDCD approach is successfully demonstrated with a 7-bus system and the IEEE 118-bus system for single and coordinated distributed controller compromise; the results indicate that SDCD is able to significantly reduce system stress and mitigate compromise consequences.

97 MATHEMATICS AND COMPUTING↗

DOE OSTI2022

Near-Quantitative Predictions of the First-Shell Coordination Structure of Hydrated First-Row Transition Metal Ions Using K-Edge X-ray Absorption Near-Edge Spectroscopy

Understanding the solvation structure of transition metal ions is important due to its broad impact on the kinetics, stability, and reactivity in a variety of applications in geochemistry, biochemistry, energy storage, and environmental chemistry. Using water as the common ligand, we study the X-ray absorption pre-edge and near-edge spectra at the K-edge of a near-complete series of hydrated first-row transition metal ions with d-orbital occupancy ranging from d 2 to d 10 . Starting with optimized structures that were derived from an explicit solvation treatment at the density functional theory (DFT) level, we then compute the pre-edge X-ray absorption spectra at the metal ion K-edge at the time dependent density functional theory (TDDFT) and restricted active-space second-order perturbation theory (RASPT2) levels of theory. TDDFT calculations provide accurate results for spectra that are dominated by single excitations, while significant improvements were obtained with RASPT2 calculations that correctly distinguish between singly and doubly excited states, where relevant, with quantitative accuracy compared with experiment. We analyze and assign the dierent pre-edge features for each metal ion in order to reveal the impact of the variations in the d orbital occupancy on the rst-shell coordination environment. For completeness, we also report the lowest energy ligand-field d-d transitions for all the transition metal aqua ions considered in this study using complete active space second order perturbation theory (CASPT2).

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

NASA NTRS1986

Numerical Solution of the Incompressible Navier-Stokes Equations in Three-dimensional Generalized Curvilinear Coordinates

Numerically solving the incompressible Navier-Stokes equations is known to be time consuming and expensive. Testing of the INS3D computers code, which solves these equations with the use of the pseudocompressibility method, shows this method to be an efficient way to obtain the steady state solution. The effects of the waves introduced by the pseudocompressibility method are analyzed and criteria are set and tested for the choice of the pseudocompressibility parameter which governs the artificial sound speed. The code is tested using laminar flow over a two dimensional backward-facing step, and laminar flow over a two dimensional circular cylinder. The results of the computations over the backward-facing step are in excellent agreement with experimental results. The transient solution of the flow over the cylinder impulsively started from rest is in good agreement with experimental results. However, the computed frequency of periodic shedding of vortices behind the cylinder is not in agreement with the experimental value. For a three dimensional test case, computations were conducted for a cylinder end wall junction. The saddle point separation and horseshoe vortex system appear in the computed field. The solution also shows secondary vortex filaments which wrap around the cylinder and spiral up in the wake.

Rogers, S. E.↗

DOE OSTI2025

Virtual Power Plants: Pilots, Challenges, and Innovations Shaping Future Development

Virtual Power Plants (VPPs) aggregate distributed energy resources (DERs) to provide grid services traditionally delivered by centralized power plants. This article reviews the current state of VPP deployment, highlighting business models, compensation mechanisms, and global pilot projects. While VPPs offer benefits such as grid flexibility, resilience, and cost savings, challenges remain in communication infrastructure, regulatory frameworks, market access, and customer engagement. To address these, we propose a scalable, privacy-preserving hierarchical VPP architecture that coordinates with distribution utilities and preserves customer data. We also present the Integrated T&D Control Room of the Future as a key test bed for validating and accelerating VPP adoption. These innovations can help transition VPPs from pilot programs to integral components of a modern, reliable power grid.

24 POWER TRANSMISSION AND DISTRIBUTION↗

DOE OSTI2025

Threat Hunt Guide for BESS Environments

The rapid digitalization of the electric grid - driven by the integration of inverter-based resources (IBRs), battery energy storage systems (BESS), and advanced grid control platforms - has significantly enhanced grid efficiency, visibility, and flexibility. However, this evolution also introduces new cybersecurity risks, particularly through supply chain dependencies and operational blind spots at the grid edge. To address these challenges, Idaho National Laboratory (INL), through the Department of Energy (DOE) Office of Cybersecurity, Energy Security, and Emergency Response (CESER) Rapid Risk initiative, conducted a series of rapid risk assessment engagements with energy organizations across the United States. Drawing on lessons learned from these engagements, INL developed the following threat hunting guide for asset owners and operators (AOOs) to enhance their cybersecurity visibility within BESS and IBR systems. The guide demonstrates how to use passive network monitoring to baseline device behavior, detect adversarial activity, and investigate anomalies without disrupting operations. By implementing these practices, energy sector stakeholders can improve coordination between cybersecurity and operations teams and strengthen the resilience of distributed energy resources (DERs) within the modern power grid. Prior to implementing any network monitoring, packet capture, or threat hunting activity described in this guide, AOOs are strongly advised to review applicable governance frameworks, legal requirements, and organizational policies. This guide is intended for informational and educational purposes only. It does not replace compliance with any federal, state, or local cybersecurity mandates or industry standards. Implementation of described configurations, technologies, or analytic workflows is performed at the discretion and responsibility of the asset owner and operator.

25 - ENERGY STORAGE↗