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Search indexed NASA NTRS and DOE OSTI research on propulsion, heat transfer, battery materials and energy systems. Follow report and document links to the original sources.

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At least 775 records · Page 43
All sourcesNASA NTRSDOE OSTI
NASA NTRS2022

Working Toward A National Coordinated Soil Moisture Monitoring Network: Vision, Progress, and Future Directions

Soil moisture is a critical land surface variable, impacting the water, energy, and carbon cycles. While in situ soil moisture monitoring networks are still developing, there is no cohesive strategy or framework to coordinate, integrate, or disseminate these diverse data sources in a synergistic way that can improve our ability to understand climate variability at the national, state, and local levels. Thus, a national strategy is needed to guide network deployment, sustainable network operation, data integration and dissemination, and user-focused product development. The National Coordinated Soil Moisture Monitoring Network (NCSMMN) is a federally led, multi-institution effort that aims to address these needs by capitalizing on existing wide-ranging soil moisture monitoring activities, increasing the utility of observational data, and supporting their strategic application to the full range of decision-making needs. The goals of the NCSMMN are to 1) establish a national “network of networks” that effectively demonstrates data integration and operational coordination of diverse in situ networks; 2) build a community of practice around soil moisture measurement, interpretation, and application—a “network of people” that links data providers, researchers, and the public; and 3) support research and development (R&D) on techniques to merge in situ soil moisture data with remotely sensed and modeled hydrologic data to create user-friendly soil moisture maps and associated tools. The overarching mission of the NCSMMN is to provide coordinated high-quality, nationwide soil moisture information for the public good by supporting applications like drought and flood monitoring, water resource management, agricultural and forestry planning, and fire danger ratings.

C. Bruce Baker↗
DOE OSTI2025

A Panoramic View of MXenes via an Atomic Coordination‐Based Design Strategy

Two‐dimensional (2D) transition metal carbides and nitrides, known as MXenes, possess unique physical and chemical properties, enabling diverse applications in fields ranging from energy storage to communication, catalysis, sensing, healthcare, and beyond. Despite extensive research and notable advancements, a fundamental understanding of MXenes’ phase diversity and its connection to their hierarchical precursors, including the intermediate MAX phases and the ancestral bulk phases, remains limited. Here, in this study, it is hypothesized that the atomic coordination environments adopted by transition metal and nonmetallic atoms in their three‐dimensional (3D) bulk precursors may persist in 2D MXenes to govern their phase diversity. Using high‐throughput modeling based on first‐principles density functional theory, a wide range of MXene phases is unveiled and comprehensively evaluate their relative stabilities across a large chemical space. The key to the approach lies in considering various atomic coordination environments drawn from four types of ancestral bulk phases. Through this comprehensive structural library of MXenes, general guiding principles are uncovered, such as a close alignment between the phase stability of MXenes and that of their 3D precursors. These findings introduce a new design strategy in which the atomic coordination environments in bulk phases can serve as reliable predictors for accessing the diverse structural landscape of MXenes.

MXenes↗
DOE OSTI2025

Controlling Reaction Pathways of Ethylene Hydroformylation Using Isolated Bimetallic Rhodium–Cobalt Sites

Designing efficient ligand-free heterogeneous catalysts for ethylene hydroformylation to produce C 3 oxygenates is of importance for both fundamental research and practical applications, but it is often hindered by insufficient catalytic activity and selectivity. Here, this work designs isolated rhodium–cobalt (Rh–Co) sites confined within a ZSM-5 zeolite to enhance ethylene hydroformylation rates and selectivity while maintaining catalyst stability. By adjusting the Co/Al ratio in Co-ZSM-5, different sizes of Co are formed; subsequent Rh introduction produces isolated Rh 1 Co x clusters with different Rh–Co coordination numbers (CNs). In-situ characterizations and density functional theory calculations reveal that a Rh–Co CN of 3, corresponding to an isolated Rh 1 Co 3 site, provides optimal bindings to reaction intermediates and thus achieves the highest hydroformylation rates among supported Rh-based catalysts. This study demonstrates the role of coordination-tuning via a secondary metal in effectively controlling the reaction pathway over single Rh atom catalysts.

03 NATURAL GAS↗
DOE OSTI2025

Orbit-averaging and deposition accuracy for runaway electron beams in hybrid kinetic-MHD simulations of the runaway plateau

We develop a new procedure that combines the kinetic orbit runaway electron code (KORC) and the NIMROD extended-magnetohydrodynamic code to simulate runaway electrons (REs) in the post-disruption plateau. KORC integrates guiding-center orbits, with a barycentric-based binary search strategy providing initial guesses for the Newton–Raphson logical-to-physical coordinate inversion, ensuring reliable particle-to-mesh mapping in NIMROD, whose fields remain static for the present study. Samples are drawn in accord with experimental parallel current profiles of RE beams during the plateau phase. Deposition in NIMROD is verified through comparison with a Python-based finite-element code that ensures periodicity in the poloidal direction and continuity at the magnetic axis. Accurate representation of near-axis fields requires finer mesh resolution to prevent under- and overshoots in current density from orbit inaccuracies. Yet, at a fixed particle count, increasing mesh resolution amplifies statistical noise in the deposited fields. An orbit-averaging method accumulates partial current deposits over multiple kinetic steps and reduces the statistical noise with little added computational cost. By coupling kinetic routines from KORC directly into the NIMROD codebase, these developments lay essential groundwork for future self-consistent KORC–NIMROD coupling.

Algorithms and data structure↗
DOE OSTI2026

Tailored polyMOFs for ion transport in lithium-based battery electrolyte

Owing to their low flammability, solid-state and quasi-solid-state electrolytes are safer alternatives to liquid organic electrolytes for energy storage applications. Metal–organic frameworks (MOFs), with facile functional tunability, long-range order, and rich host–guest interactions, have been implemented as electrolyte materials in a wide range of energy storage applications. In this work, we investigate a class of MOFs called polyMOFs as quasi-solid-state electrolyte materials. Unlike MOF–polymer composites, which are physical mixtures of MOF particles and polymers, polyMOFs are composed of polymeric linkers and metal ion nodes that self-assembled into crystalline and porous framework materials. PolyMOFs thus marry the ionic transport properties of liquid electrolyte and polymers with the synthetic versatility and host–guest interactions of MOFs. We demonstrate that the functionality of the polymer backbone of the polyMOF linker can improve room-temperature ion transport in the material. The polyMOF based on poly(ethylene glycol) (PEG) exhibits greater ionic conductivity, lithium transference number, and lower activation energy than its polyethylene (PE) analog. Supported by solid-state 7 Li nuclear magnetic resonance spectroscopy, we propose these improvements are due to stronger coordination of Li + to oxide sites in PEG, allowing for dissociation of Li and its associated anion. DFT studies further reveal that the confined solvent molecule mediates Li + transport in PEG-functionalized UiO-66 via a metastable adsorption and hopping mechanism. This work lies at the interface of inorganic and polymer electrolytes, unveiling fundamental insights into the design of next-generation ion conductive materials for energy technologies.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
NASA NTRS1996

A Velocity Distribution Model for Steady State Heat Transfer

Consider a box that is filled with an ideal gas and that is aligned along Cartesian coordinates (x, y, z) having until length in the 'y' direction and unspecified length in the 'x' and 'z' directions. Heat is applied uniformly over the 'hot' end of the box (y = 1) and is removed uniformly over the 'cold' end (y = O) at a constant rate such that the ends of the box are maintained at temperatures T(sub 0) at y = O and T(sub 1) at y = 1. Let U, V, and W denote the respective velocity components of a molecule inside the box selected at some random time and at some location (x, y, z). If T(sub 0) = T(sub 1), then U, Y, and W are mutually independent and Gaussian, each with mean zero and variance RT(sub 0), where R is the gas constant. When T(sub 0) does not equal T(sub 1) the velocity components are not independent and are not Gaussian. Our objective is to characterize the joint distribution of the velocity components U, Y, and W as a function of y, and, in particular, to characterize the distribution of V given y. It is hoped that this research will lead to an increased physical understanding of the nature of turbulence.

Hall, Eric B.↗
DOE OSTI2025

Understanding Structural and Compositional Evolution during NMC Cathode Direct Recycling via Solid-State NMR

Recycling end-of-life lithium-ion batteries (LIBs) to recover high-value cathode materials such as LiNixMnyCozO2 (NMC) is driven by economical, geopolitical, and sustainability needs. There has been recent interest in direct recycling methods to improve efficiency and recovery of materials, including ionothermal, hydothermal, solid-state, or redox mediator methods. In conjunction with recycling process development, detailed structural characterization is necessary in order to understand the mechanisms and efficacy of cathode recycling steps. Solid-state nuclear magnetic resonance (NMR) spectroscopy is a unique tool that can probe Li coordination, bulk and surface environments, and transition metal ordering in recycled and upcycled NMC cathodes. Here, 6,7Li, 1H, and 19F NMR spectroscopy to probe structural and compositional changes as well as surface impurities that may form during each step in NMC direct recycling is utilized. During relithiation, Li reinsertion into the NMC lattice is observed. During upcycling, where the goal is to increase the Ni content in the NMC, incorporation of Ni-rich phases into the bulk Li environment is observed. Surface impurities formed during processing were also identified. These studies provide valuable information for optimizing recycling processes to reach targeted cathode composition and structure that can enable electrochemical performance comparable to or better than pristine materials.

36 MATERIALS SCIENCE↗
DOE OSTI2026

Encumbering the Copper(I)-Diimine Coordination Sphere with a Benzyl Group: Impact on the Stability and Photoredox Properties

Copper(I)-bisdiimine complexes, [Cu(NN) 2 ] + (where NN represents a diimine such as phenanthroline or bipyridine derivatives), are considered promising photosensitizers for various photochemical applications. However, their effectiveness is subject to several key challenges. In particular, controlling steric strain around the copper(I) center by introducing appropriate substituents (R) at the α-position of the nitrogen atoms is crucial for optimizing the excited-state properties of the complex. In brief, increasing the size of R leads to longer emission lifetimes and higher quantum yields. Additionally, the energy of the singlet excited state rises with increasing steric bulk, enhancing photoinduced reactivity. However, excessive steric strain from bulky substituents can significantly destabilize the coordination sphere. To balance complex stability with increased steric bulk around the metal center, we have developed two novel non-symmetrical ligands featuring branched alkyl chains and benzyl groups at the α-position of the nitrogen atoms. Here, our findings demonstrate that intramolecular π-stacking interactions between the benzyl group and the opposing phenanthroline ligand contribute to stabilizing the coordination sphere. Furthermore, the flexibility of the benzyl group reinforces the tetrahedral geometry around copper(I), resulting in an increased singlet excitedstate energy compared to benchmark complexes. Notably, we show that this enhancement in excited-state energy translates into greater excited-state reactivity.

Copper(I)↗
DOE OSTI2026

Probing Terra Incognita of Ni–P Catalysts: Operando Explorations during Hydrogen Evolution Reaction

We have developed two Ni phosphide preparation methods allowing operando XAS surface-sensitive studies of well-defined bulk systems. For Ni K-edge XAS, a Ni 2 P phase-pure powder was sintered into a high-density pellet and polished for grazing incidence XAS. Ni sites were mildly affected by the acidic electrolyte prior to the HER, while the applied cathodic potential caused the reduction of Ni surface states beyond the states of as-prepared Ni 2 P. The computed fully H-covered Ni 2 P [0001] model describes the difference in the operando Ni K-edge GIXAS spectrum well. Upon turning the applied bias off, the Ni sites became immediately oxidized, forming NiO on the surface. Thus, the active phase during the HER is covalent Ni 0 close to that in the intermetallic phosphides, and Ni 2+ oxides formed after, and not during, the HER. For P K-edge XAS, Ni foam was phosphorized to form a thin Ni 3 P layer while preserving its high surface area. Upon immersion in the acidic electrolyte, the P sites underwent removal of P 5+ phosphates and formed new P coordination, possibly due to the adsorption of protons from the electrolyte. These new P surface states were not affected by turning the cathodic current on and off as soon as the sample was immersed in the acidic electrolyte. However, the removal of the sample from the electrochemical cell and drying in air resulted in substantial depletion and oxidation of surface P. Echoing the observed Ni site chemistry during HER, XAS and XPS suggest that the in situ active P sites are different from the oxidized P states observed under ex situ conditions.

Kong, Seongyoung [Iowa State Univ., Ames, IA (Unit↗
NASA NTRS2012

Adaptation of Organisms by Resonance of RNA Transcription with the Cellular Redox Cycle

Sequence variation in organisms differs across the genome and the majority of mutations are caused by oxidation, yet its origin is not fully understood. It has also been shown that the reduction-oxidation reaction cycle is the fundamental biochemical cycle that coordinates the timing of all biochemical processes in that cell, including energy production, DNA replication, and RNA transcription. It is shown that the temporal resonance of transcriptome biosynthesis with the oscillating binary state of the reduction-oxidation reaction cycle serves as a basis for non-random sequence variation at specific genome-wide coordinates that change faster than by accumulation of chance mutations. This work demonstrates evidence for a universal, persistent and iterative feedback mechanism between the environment and heredity, whereby acquired variation between cell divisions can outweigh inherited variation.

Stolc, Viktor↗
DOE OSTI2021

Photodissociation and Infrared Spectroscopy of Uranium–Nitrogen Cation Complexes

Laser vaporization of uranium in a pulsed supersonic expansion of nitrogen is used to produce complexes of the form U + (N 2 ) n (n = 1–8). These ions are mass selected in a reflectron time-of-flight spectrometer and studied with visible and UV laser fixed-frequency photodissociation and with tunable infrared laser photodissociation spectroscopy. The dissociation patterns and spectroscopy of U + (N 2 ) n indicate that N 2 ligands are intact molecules and that there is no insertion chemistry resulting in UN + or NUN + . Fixed frequency photodissociation at 532 and 355 nm indicate that the U + –N 2 bond dissociation energy varies little with changing coordination. The photon energy and the number of ligands eliminated allow an estimate of the average U + –N 2 dissociation energy of 12 kcal/mol. Infrared bands are observed for these complexes near the N–N stretch vibration via elimination of N 2 molecules. These resonances are observed to be shifted about 130 cm–1 to the red from the free-N 2 frequency for complexes with n = 3–8. Density functional theory indicates that U + is most stable in the sextet state in these complexes and that N 2 molecules bind in end-on configurations. Furthermore, the fully coordinated complex is predicted to be U + (N 2 ) 8 , which has a cubic structure. The vibrational frequencies predicted by theory are consistently lower than those in the experiment, independent of the isomeric structure or spin state of the complexes. Despite its failure to reproduce the infrared spectra, theory provides an average U + –N 2 dissociation energy of 11.8 ± 0.5 kcal/mol, in good agreement with the value from the experiments.

11 NUCLEAR FUEL CYCLE AND FUEL MATERIALS↗
DOE OSTI2022

Benchmark calculations of infinite neutron matter with realistic two- and three-nucleon potentials

In this study, we present the equation of state of infinite neutron matter as obtained from highly realistic Hamiltonians that include nucleon-nucleon and three-nucleon coordinate-space potentials. We benchmark three independent many-body methods: Brueckner-Bethe-Goldstone (BBG), Fermi hypernetted chain/single-operator chain (FHNC/SOC), and auxiliary-field diffusion Monte Carlo (AFDMC). We find them to provide similar equations of state when the Argonne v 18 and the Argonne v' 6 nucleon-nucleon potentials are used in combination with the Urbana IX three-body force. Only at densities larger than about 1.5 the nuclear saturation density ( ρ 0 =0.16 fm ⁻3 ) the FHNC/SOC energies are appreciably lower than the other two approaches. The AFDMC calculations carried out with all of the Norfolk potentials fitted to reproduce the experimental trinucleon ground-state energies and nd doublet scattering length yield unphysically bound neutron matter, associated with the formation of neutron droplets. Including tritium β decay in the fitting procedure, as in the second family of Norfolk potentials, mitigates but does not completely resolve this problem. An excellent agreement between the BBG and AFDMC results is found for the subset of Norfolk interactions that do not make neutron-matter collapse, while the FHNC/SOC equations of state are moderately softer.

73 NUCLEAR PHYSICS AND RADIATION PHYSICS↗
DOE OSTI2022

$T\overline{T}$ deformations and the width of fundamental particles

We provide a simple geometric meaning for deformations of so-called $T\overline{T}$ type in relativistic and non-relativistic systems. Deformations by the cross products of energy and momentum currents in integrable quantum field theories are known to modify the thermodynamic Bethe ansatz equations by a “CDD factor”. In turn, CDD factors may be interpreted as additional, fixed shifts incurred in scattering processes: a finite width added to the fundamental particles (or, if negative, to the free space between them). We suggest that this physical effect is a universal way of understanding $T\overline{T}$ deformations, both in classical and quantum systems. We first show this in non-relativistic systems, with particle conservation and translation invariance, using the deformation formed out of the densities and currents of particles and momentum. This holds at the level of the equations of motion, and for any interaction potential, integrable or not. We then argue, and show by similar techniques in free relativistic particle systems, that $T\overline{T}$ deformations of relativistic systems produce the equivalent phenomenon, accounting for length contractions. We also show that, in both the relativistic and non-relativistic cases, the width of particles is equivalent to a state-dependent change of metric, where the distance function discounts the particles’ widths, or counts the additional free space. This generalises and explains the known field-dependent coordinate change describing $T\overline{T}$ deformations. The results connect such deformations with generalised hydrodynamics, where the relations between scattering shifts, widths of particles and state-dependent changes of metric have been established.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2021

Optimizing Microenvironment of Asymmetric N,S-Coordinated Single-Atom Fe via Axial Fifth Coordination toward Efficient Oxygen Electroreduction

We report single-atom catalysts (SACs) are attractive candidates for oxygen reduction reaction (ORR). The catalytic performances of SACs are mainly determined by the surrounding microenvironment of single metal sites. Microenvironment engineering of SACs and understanding of the structure–activity relation-ship is critical, which remains challenging. Herein, a self-sacrificing strategy is developed to synthesize asymmetric N,S-coordinated single-atom Fe with axial fifth hydroxy (OH) coordination (Fe-N 3 S 1 OH) embedded in N,S codoped porous carbon nanospheres (Fe-N/S-C). Such unique penta-coordination microenvironment is determined by cutting-edge techonologies aiding of systematic simulations. The as-obtained Fe-;N/S-C exhibits superior catalytic ORR activity, and showcases a half-wave potential of 0.882 V surpassing the benchmark Pt/C. Moreover, theoretical calculations confirmed the axial OH in Fe-N 3 S 1 OH can optimize 3d orbitals of Fe center to strengthen O 2 adsorption and enhance O 2 activation on Fe site, thus reducing the ORR barrier and accelerating ORR dynamics. Furthermore, Fe-N/S-C containing H 2 -O 2 fuel cell performs a high peak power density of 512 mW cm -2 , and Fe-N/S-C based Zn-air batteries show the peak power density of 203 and 49 mW cm -2 in liquid and flexible all-solid-state configurations, respectively. This study offers a new platform for fundamentally understand the axial fifth coordination in asymmetrical planar single-atom metal sites for electrocatalysis.

microenvironment↗
DOE OSTI2023

Central speed of sound, the trace anomaly, and observables of neutron stars from a perturbative analysis of scaled Tolman-Oppenheimer-Volkoff equations

The central speed of sound (SS) measures the stiffness of the equation of state (EOS) of superdense neutron star (NS) matter. Its variations with density and radial coordinate in NSs in conventional analyses often suffer from uncertainties of the specific nuclear EOS used. Using the central SS and NS mass/radius scaling obtained from solving perturbatively the scaled Tolman-Oppenheimer-Volkoff (TOV) equations, we study the variations of SS, trace anomaly and several closely related properties of NSs in an EOSmodel- independent manner. We find that the SS increases with the reduced central pressure Pˆ c ≡ P c =ε c (scaled by the central energy density εc), and the conformal bound for SS tends to break down for NSs with masses higher than about 1.9M ⊙ . The ratio P=ε is upper bounded as P=ε ≲ 0.374 around the centers of stable NSs. We demonstrate that it is an intrinsic property of strong field gravity and is more relevant than the perturbative QCD bound on it. While a sharp phase transition at high densities characterized by a sudden vanishing of SS in cores of massive NSs are basically excluded, the probability for a continuous crossover signaled by a peaked radial profile of SS is found to be enhanced as Pˆ c decreases, implying it likely happens near the centers of massive NSs. Moreover, a new and more stringent causality boundary as R max =km ≳ 4.73$M$$^{max}_{NS}$ =M ⊙ þ 1.14 for the NS mass-radius curve is found to be excellently consistent with observational data on NS masses and radii. Here, new constraints on the ultimate energy density and pressure allowed in NSs before collapsing into black holes are obtained and compared with earlier predictions in the literature

79 ASTRONOMY AND ASTROPHYSICS↗
DOE OSTI2025

Alkali Counterion-Dependent Crystallization of Uranium(IV)–Chloro Structural Units

The synthesis, structural characterization, and spectroscopic properties of five tetravalent uranium (U) phases including Li 6 [U 4 (μ 3 -O) 2 Cl 18 (H 2 O) 2 ]·10H 2 O (1), [U(H 2 O) 4 Cl 4 ] (2), [U(H 2 O) 4 Cl 4 ]·KCl (3), Rb 2 UCl 6 (4), and Cs 2 UCl 6 (5) are reported. Notably, a change in the U 4+ solid-state structural unit was observed based on the identity of the alkali counterion used in the synthesis. Li 1+ yielded a tetranuclear oxo-bridged cluster, [U 4 (μ 3 -O) 2 Cl 18 (H 2 O) 2 ] 6– , Na 1+ and K 1+ yielded two structurally distinct [U(H 2 O) 4 Cl 4 ] complexes, and Rb 1+ and Cs 1+ resulted in [UCl 6 ] 2– as the dominant phases. The spectroscopic properties of the compounds were analyzed using Raman and UV–vis–NIR absorption spectroscopy. The UV–vis–NIR spectra of compounds 1–5 exhibited transitions consistent with uranium in the +4 oxidation state. Clear differences in the absorption band splitting were observed and are likely attributed to differences in metal ion coordination, crystal field effects, and outer sphere interactions Overall, this work demonstrates the utility of noncovalent interactions in tuning the crystallization of various metal complexes from otherwise identical reaction solutions and provides further evidence that counterions impact the composition and structure of actinide complexes isolated in the solid state. In this way, this work affords important insight into directing and controlling the structure of actinide complexes and clusters.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2026

Impacts of Regional Coordination on Transmission Needs for Power System Resource Adequacy [Slides]

Resource adequacy (RA) is an important component of bulk power system reliability that addresses whether there are sufficient resources available to meet electricity demand at all times. RA analysis is used to assess whether the planned power system will provide reliable electricity to consumers while accounting for equipment outages, weather variability, and load uncertainty. Coordination between regions can enable resource sharing to meet RA needs if sufficient transmission capacity exists. Transmission's role in RA coordination can be particularly pronounced for large power systems like the U.S. electricity grid which contains geographically diverse demand and weather-dependent resources. Depending on the level of coordination desired, existing inter-regional transmission capacity may not be sufficient. This study is designed to assess optimal pathways for the development of inter-regional transmission in the U.S. under varying levels of RA coordination. Results can inform long-term grid infrastructure planning and provide insights into potential benefits of greater coordination for generation and transmission planning between regional U.S. power systems.

29 ENERGY PLANNING, POLICY, AND ECONOMY↗
DOE OSTI2022

ezAlign

The ezAlign is aimed at clustering coarse grain simulation to find common or uncommon occurrences and convert coarse (CG) grained coordinate and topology files to atomistic formats. We use a PointNet based approach to map individual frames of simulation to points in a latent space. These points are then clustered using a variety of clustering methods. Clusters are analyzed to associate them with states in the simulation. Frames can be chosen from these clusters based on proximity to cluster centers. ezAlign takes CG coordinate and topology files and converts and outputs their corresponding atomistic formats using an alignment and relaxation procedure. ezAlign is designed to convert complex, solvated biological systems including lipid membranes with drug-like molecules using GROMACS. A GROMACS checkpoint (.cpt) file is also outputted to enable continuation simulations that retain the equilibrated atomic velocities. Independent atomistic coordinates and topologies for every molecule must already be included in ezAlign/files. A number of commonly simulated biological molecules are currently provided.

Bennett, WilliamF.↗