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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 811 records · Page 45
All sourcesNASA NTRSDOE OSTI
DOE OSTI2026

Photocatalytic Ammonia Synthesis using Fe-Based MOFs: The Role of Ligand Functionalization

Photocatalytic ammonia (NH 3 ) synthesis offers a carbon-neutral alternative to the Haber−Bosch process, which generates 42 million metric tons of CO 2 equivalent emissions annually. However, solar-to-ammonia conversion with contemporary photocatalysts remains far from practical requirements, and understanding the limiting factors in systems with well-defined active sites is crucial. Here, we show how the μ 3 -oxo-centered trinuclear Fe cluster in MIL-101(Fe) functions as the catalytic motif for N 2 -to-NH 3 conversion through combined experimental and computational investigations. Comparative studies with a molecular analogue demonstrate that the cluster is stabilized within the MOF framework, sustaining redox cycling and maintaining high catalytic activity. We systematically functionalized the dicarboxylate ligands of MIL-101(Fe) with −NH 2 , −Br, −NO 2 , −F, and −CF 3 to probe how ligand chemistry modulates Fe electron density, N 2 adsorption capacity, and proton availability, correlating these properties with catalytic performance using spectroscopic and surface characterization techniques alongside timeresolved infrared to assess excited-state lifetimes. F-functionalization optimally balances N 2 activation, proton availability at Fe active sites, and excited-state lifetimes, boosting NH 3 production by ∼ 60% relative to unmodified MIL-101(Fe). This study of ligandfunctionalized MIL-101(Fe) MOFs uncovers the underlying structure-activity relationships and advances design principles for solardriven NH 3 synthesis.

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

Cooperative and inhibitory ion transport in functionalized angstrom-scale two-dimensional channels

Significant success has been achieved in fabricating angstrom-scale artificial solid ionic channels aiming to replicate the biological ion channels (BICs). Besides high selectivity, BICs also exhibit sophisticated ion gating and interplay. However, such behavior and functionality are seldomly recreated in the artificial counterparts due to the insufficient understanding of the molecular origin. Here we report cooperative and inhibitory ion transport in angstrom-scale acetate functionalized MoS 2 two-dimensional channels. For cooperative ion transport, the permeability of K + is doubled in the presence of only 1% Pb 2+ (versus K + by molarity), while the permeability of Pb 2+ is independent of K + . Molecular dynamics simulations reveal complex interplay among K + , Pb 2+ , and the anions in governing the cooperativity, such that Pb 2+ ions capture and slow down the anions via long-range interaction, which leads to the synchronization of anions with K + to transport as ion pairs with reduced interaction with the channel surface. For inhibitory ion transport, divalent Co 2+ (or Ba 2+ ) and Pb 2+ can replace each other in the confined channel and compete for the limited transport cross section. Our work reveals ion transport phenomena in extreme confinement and highlights the potential of manipulating ion interplay in confinement for achieving advanced functionalities.

Functionalized Angstrom↗
DOE OSTI2025

Free-energy orbital-free density functional theory: recent developments, perspective, and outlook

By summarizing the constraint-based development of orbital-free free-energy density functional approximations, we provide a perspective on progress over the last 15 years, the limitations of existing functionals, and the challenges awaiting resolution. We outline the chronology of the development of noninteracting and exchange-correlation free-energy orbital-free functionals and summarize the theoretical basis of existing local density approximation, second-order approximation, generalized gradient approximation (GGA), and meta-GGAs. We discuss limitations and challenges such as problems with thermodynamic derivatives, free-energy nonadditivity and the closely related issue of all-electron versus valence-only local pseudo-potential performance.

74 ATOMIC AND MOLECULAR PHYSICS↗
DOE OSTI2026

Multiscale Neural Networks for Approximating Green’s Functions

Neural networks (NNs) have been widely used to solve partial differential equations (PDEs) in the applications of physics, biology, and engineering. One effective approach for solving PDEs with a fixed differential operator is learning Green’s functions. However, Green’s functions are notoriously difficult to learn due to their poor regularity, which typically requires larger NNs and longer training times. In this work, we address these challenges by leveraging multiscale NNs to learn Green’s functions. Through theoretical analysis using multiscale Barron space methods and experimental validation, we show that the multiscale approach significantly reduces the necessary NN size and accelerates training.

97 MATHEMATICS AND COMPUTING↗
DOE OSTI2025

NGEE Arctic Phase 4 Plant Functional Type Framework for Pan-Arctic Vegetation

The NGEE-Arctic research team identified a common set of hierarchical plant functional types (PFTs) for pan-arctic vegetation that we will use across our research activities. Interdisciplinary work within a large team requires agreement regarding levels of functional organization so that knowledge, data, and technologies can be shared and combined effectively. The team has identified plant functional types as a crucial area where such interoperability is needed. PFTs are used to represent plant pools and fluxes within models, summarize observational data, and map vegetation across the landscape. Within each of these applications, varying levels of PFT specificity are needed according to the specific scientific research goal, computational limitations, and data availability. By agreeing on a specific hierarchical framework for grouping variables in our vegetation data, we ensure the resulting research products will be robust, flexible, and scalable. In this document, we lay out the agreed upon PFT framework with definitions and references to existing literature. Table 1 included in the "NGA700_Phase4PFTFramework_about*" file outlines the relationship between NGEE-Arctic Phase 4, Tier 1 PFTs and the PFTs used within prominent arctic literature as well as publications by the NGEE-Arctic team during phases 1-3.This dataset consists of a table detailing a hierarchical PFT framework that spans 4 tiers with the most granular PFTs listed in tier 1 and the most general PFTs in tier 4. The PFTs within each tier has a single column in the dataset where the PFTs are named and a separate column where the characteristics used to define that PFT are listed. Grey fill of the cells is used to indicate where a given PFT starts to “lose” tier 1 details as you look from left to right. Note the excel file has merged cells to indicate grouping of PFTs across the Tiers- it will not translate into a delimited filetype (.csv, .txt, etc) without modification thus the hierarchical PFT framework table is available in three different file formats: 1) NGA700_Phase4PTS.xlsx – maintains the merged cells and grey fill; 2) NGA700_Phase4PTS.csv – merged cells are split, and grey fill is removed; 3) NGA700_Phase4PTS.pdf – image of the table with merged cells and grey fill. Metadata document included as a *.pdf and file-level metadata and data dictionary as *.csv files.

54 ENVIRONMENTAL SCIENCES↗
DOE OSTI2025

Highly functional microspheres facilitating Diels–Alder network formation

Introducing particles to dynamic covalent networks is a common approach to improve their performance. However, network formation can be impacted by their size and functionality. The influence can be predicted by common theories for small molecular precursors, but it is unclear whether they are applicable to precursors bearing numerous reactive groups and micrometer-scale dimensions. In this work, an experimental study was undertaken using dynamic covalent networks formed by the Diels–Alder reaction between furan and maleimide groups. The gelation behavior of the Diels–Alder networks was studied using rheometry to track their network formation at 40 °C with varying maleimide-functionalized microsphere loading. The highly functional microspheres can interact with the furan precursor, aiding in the formation of the Diels–Alder networks. A 5 wt% microsphere sample can reduce the gelation time by 23% and facilitate network formation in an unbalanced stoichiometry near the critical composition to form a percolating network.

36 MATERIALS SCIENCE↗
DOE OSTI2024

The Electromagnetic Design of the X/Y line Combined Function Magnets

This technical note presents the electromagnetic design of the combined function magnets which make up the FODO array of the X-line or Y-line magnets of the AGS to RHIC (AtR) transfer line. Prior to the presentation of the electromagnetic design of the combined function magnets a brief section will be devoted to familiarize the reader with the use of the combined function magnets which make up the elements of the X and Y lines of the AtR line.

43 PARTICLE ACCELERATORS↗
DOE OSTI2025

Computational methods based on density functional theory for reactions and processes involving electronic spin (Final Technical Report)

This award supports one post-doctoral researcher for 1.5 years. Publications that acknowledge this grant: Refs. 1–14. Refs. 3,10,12 assess current methodology for the evaluation of magnetic exchange couplings in transition metal complexes. In particular, Ref. 10 validates the use of an approximate (non-iterative) Green’s function approach for the calculation of magnetic exchange couplings and will be the foundation for Thrust 2 in this proposal. Refs. 3 and 12 focus on widely used density functional approaches based on the standard energy differences methodology for the particular case of oxo-bridged Fe(III) complexes. Refs. 2,4–7,11 apply current methodologies to problems of practical interest in molecular magnetism. Ref. 13 presents a methodology to explicitly simulate the dynamics of open quantum systems within density functional theory (DFT) calculations based on the Liouville-von Neumann equation of motion for quantum systems driven out-of-equilibrium. Ref. 8 uses non-collinear spin DFT to explain the mechanical behavior of magnetic mono-atomic Pt wires produced in break-junction experiments in the presence of a magnetic field.

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

Tunable Work Functions in Plasmonic Metals

We have studied the effect of BITh molecules on the work functions of Ag and Au, with and without quartz lamp illumination. Silver and gold films coated with BITh molecules were fabricated and studied in reflection and Kelvin Probe experiments. The deposition of BITh films on Ag and Au reduced their work functions (in agreement with our recent study, wherein a similar reduction was caused by the deposition of a PMMA polymer). Illumination of the BITh-coated samples with a quartz lamp caused reductions in work functions by several tens of meV, which (almost) returned to their original values when the light was turned off. The characteristic time of this process (~15 min) was much shorter than that of photopolymerization (~180 min), suggesting that these two phenomena are nearly independent of each other. The effects of the Au substrates were qualitatively similar to those of the Ag substrates. Our findings pave the way to fundamental studies and applications of light–matter interactions.

BITh↗
NASA NTRS1951

The structure of Airy's stress function in multiply connected regions

In solving two-dimensional problems using Airy's stress function for multiply connected regions, the form of the function depends on the dislocations and boundary forces present. The structure of Airy's function is shown to consist of a part expressible in terms of boundary forces and a part expressible in the manner of Poincare. Meanings of the constants occurring in Poincare's expression are discussed.

FRAMES, GRIDWORKS AND TRUSSES↗
NASA NTRS2003

Improved pulmonary function in working divers breathing nitrox at shallow depths

INTRODUCTION: There is limited data about the long-term pulmonary effects of nitrox use in divers at shallow depths. This study examined changes in pulmonary function in a cohort of working divers breathing a 46% oxygen enriched mixture while diving at depths less than 12 m. METHODS: A total of 43 working divers from the Neutral Buoyancy Laboratory (NBL), NASA-Johnson Space Center completed a questionnaire providing information on diving history prior to NBL employment, diving history outside the NBL since employment, and smoking history. Cumulative dive hours were obtained from the NBL dive-time database. Medical records were reviewed to obtain the diver's height, weight, and pulmonary function measurements from initial pre-dive, first year and third year annual medical examinations. RESULTS: The initial forced vital capacity (FVC) and forced expiratory volume in 1 s (FEV1) were greater than predicted, 104% and 102%, respectively. After 3 yr of diving at the NBL, both the FVC and FEV1 showed a significant (p < 0.01) increase of 6.3% and 5.5%, respectively. There were no significant changes in peak expiratory flow (PEF), forced mid-expiratory flow rate (FEF(25-75%)), and forced expiratory flow rates at 25%, 50%, and 75% of FVC expired (FEF25%, FEF50%, FEF75%). Cumulative NBL dive hours was the only contributing variable found to be significantly associated with both FVC and FEV1 at 1 and 3 yr. CONCLUSIONS: NBL divers initially belong to a select group with larger than predicted lung volumes. Regular diving with nitrox at shallow depths over a 3-yr period did not impair pulmonary function. Improvements in FVC and FEV1 were primarily due to a training effect.

Non-programmatic↗
NASA NTRS2000

Real-time three-dimensional echocardiographic study of left ventricular function after infarct exclusion surgery for ischemic cardiomyopathy

BACKGROUND: Infarct exclusion (IE) surgery, a technique of left ventricular (LV) reconstruction for dyskinetic or akinetic LV segments in patients with ischemic cardiomyopathy, requires accurate volume quantification to determine the impact of surgery due to complicated geometric changes. METHODS AND RESULTS: Thirty patients who underwent IE (mean age 61+/-8 years, 73% men) had epicardial real-time 3-dimensional echocardiographic (RT3DE) studies performed before and after IE. RT3DE follow-up was performed transthoracically 42+/-67 days after surgery in 22 patients. Repeated measures ANOVA was used to compare the values before and after IE surgery and at follow-up. Significant decreases in LV end-diastolic (EDVI) and end-systolic (ESVI) volume indices were apparent immediately after IE and in follow-up (EDVI 99+/-40, 67+/-26, and 71+/-31 mL/m(2), respectively; ESVI 72+/-37, 40+/-21, and 42+/-22 mL/m(2), respectively; P:<0.05). LV ejection fraction increased significantly and remained higher (0.29+/-0.11, 0.43+/-0.13, and 0.42+/-0.09, respectively, P:<0.05). Forward stroke volume in 16 patients with preoperative mitral regurgitation significantly improved after IE and in follow-up (22+/-12, 53+/-24, and 58+/-21 mL, respectively, P:<0.005). New York Heart Association functional class at an average 285+/-144 days of clinical follow-up significantly improved from 3.0+/-0.8 to 1.8+/-0.8 (P:<0.0001). Smaller end-diastolic and end-systolic volumes measured with RT3DE immediately after IE were closely related to improvement in New York Heart Association functional class at clinical follow-up (Spearman's rho=0.58 and 0.60, respectively). CONCLUSIONS: RT3DE can be used to quantitatively assess changes in LV volume and function after complicated LV reconstruction. Decreased LV volume and increased ejection fraction imply a reduction in LV wall stress after IE surgery and are predictive of symptomatic improvement.

Non-NASA Center↗
NASA NTRS1998

New Doppler echocardiographic applications for the study of diastolic function

Doppler echocardiography is one of the most useful clinical tools for the assessment of left ventricular (LV) diastolic function. Doppler indices of LV filling and pulmonary venous (PV) flow are used not only for diagnostic purposes but also for establishing prognosis and evaluating the effect of therapeutic interventions. The utility of these indices is limited, however, by the confounding effects of different physiologic variables such as LV relaxation, compliance and filling pressure. Since alterations in these variables result in changes in Doppler indices of opposite direction, it is often difficult to determine the status of a given variable when a specific Doppler filling pattern is observed. Recently, color M-mode and tissue Doppler have provided useful insights in the study of diastolic function. These new Doppler applications have been shown to provide an accurate estimate of LV relaxation and appear to be relatively insensitive to the effects of preload compensation. This review will focus on the complementary role of color M-mode and tissue Doppler echocardiography and traditional Doppler indices of LV filling and PV flow in the assessment of diastolic function.

NASA Discipline Cardiopulmonary↗
NASA NTRS1992

Recovery of vestibular function following hair cell destruction by streptomycin

Can the vestibular periphery of warm-blooded vertebrates recover functionally from severe sensory hair cell loss? Recent findings in birds suggest a mechanism for recovery but in fact no direct functional evidence has been reported. We produced vestibular hair cell lesions using the ototoxic agent streptomycin sulfate (600 mg/kg/day, 8 days, chicks, Gallus domesticus). Compound action potentials of the vestibular nerve were used as a direct measure of peripheral vestibular function. Vestibular thresholds, neural activation latencies and amplitudes were documented. Eight days of drug treatment elevated thresholds significantly (P < 0.001) and eliminated all but remnants of vestibular activity. Virtually complete physiological recovery occurred in all animals studied over a period of 70 days following treatment. Thresholds recovered within two weeks of drug treatment whereas the return of response morphologies including activation latencies and amplitudes required an additional 6-8 weeks.

Non-NASA Center↗
NASA NTRS2011

Identifying Functional Requirements for Flexible Airspace Management Concept Using Human-In-The-Loop Simulations

Flexible Airspace Management (FAM) is a mid- term Next Generation Air Transportation System (NextGen) concept that allows dynamic changes to airspace configurations to meet the changes in the traffic demand. A series of human-in-the-loop (HITL) studies have identified procedures and decision support requirements needed to implement FAM. This paper outlines a suggested FAM procedure and associated decision support functionality based on these HITL studies. A description of both the tools used to support the HITLs and the planned NextGen technologies available in the mid-term are presented and compared. The mid-term implementation of several NextGen capabilities, specifically, upgrades to the Traffic Management Unit (TMU), the initial release of an en route automation system, the deployment of a digital data communication system, a more flexible voice communications network, and the introduction of a tool envisioned to manage and coordinate networked ground systems can support the implementation of the FAM concept. Because of the variability in the overall deployment schedule of the mid-term NextGen capabilities, the dependency of the individual NextGen capabilities are examined to determine their impact on a mid-term implementation of FAM. A cursory review of the different technologies suggests that new functionality slated for the new en route automation system is a critical enabling technology for FAM, as well as the functionality to manage and coordinate networked ground systems. Upgrades to the TMU are less critical but important nonetheless for FAM to be fully realized. Flexible voice communications network and digital data communication system could allow more flexible FAM operations but they are not as essential.

dynamic airspace configuration↗
NASA NTRS2013

A T Matrix Method Based upon Scalar Basis Functions

A surface integral formulation is developed for the T matrix of a homogenous and isotropic particle of arbitrary shape, which employs scalar basis functions represented by the translation matrix elements of the vector spherical wave functions. The formulation begins with the volume integral equation for scattering by the particle, which is transformed so that the vector and dyadic components in the equation are replaced with associated dipole and multipole level scalar harmonic wave functions. The approach leads to a volume integral formulation for the T matrix, which can be extended, by use of Green's identities, to the surface integral formulation. The result is shown to be equivalent to the traditional surface integral formulas based on the VSWF basis.

wave functions↗
NASA NTRS2014

Adaptive Shape Functions and Internal Mesh Adaptation for Modelling Progressive Failure in Adhesively Bonded Joints

Enhanced finite elements are elements with an embedded analytical solution that can capture detailed local fields, enabling more efficient, mesh independent finite element analysis. The shape functions are determined based on the analytical model rather than prescribed. This method was applied to adhesively bonded joints to model joint behavior with one element through the thickness. This study demonstrates two methods of maintaining the fidelity of such elements during adhesive non-linearity and cracking without increasing the mesh needed for an accurate solution. The first method uses adaptive shape functions, where the shape functions are recalculated at each load step based on the softening of the adhesive. The second method is internal mesh adaption, where cracking of the adhesive within an element is captured by further discretizing the element internally to represent the partially cracked geometry. By keeping mesh adaptations within an element, a finer mesh can be used during the analysis without affecting the global finite element model mesh. Examples are shown which highlight when each method is most effective in reducing the number of elements needed to capture adhesive nonlinearity and cracking. These methods are validated against analogous finite element models utilizing cohesive zone elements.

computational mechanics↗
NASA NTRS2020

The Fast Radio Burst Luminosity Function and Death Line in the Low-Twist Magnetar Model

We explore the burst energy distribution of fast radio bursts(FRBs)in the low-twist magnetar model ofWadiasingh & Timokhin(WT19). Motivated by the power-lawfluence distributions of FRB121102, we proposean elementary model for the FRB luminosity function of individual repeaters with an inversion protocol thatdirectly relates the power-law distribution index of magnetar short burstfluences to that for FRBs. The protocolindicates that the FRB energy scales virtually linearly with crust/field dislocation amplitude, if magnetar shortbursts prevail in the magnetoelastic regime. Charge starvation in the magnetosphere during bursts(required inWT19)for individual repeaters implies the predicted burstfluence distribution is narrow,3 decades for yieldingstrains and oscillation frequencies feasible in magnetar crusts. Requiring magnetic confinement and chargestarvation, we obtain a death line for FRBs, which segregates magnetars from the normal pulsar population,suggesting only the former will host recurrent FRBs. We convolve the burst energy distribution for individualmagnetars to define the distribution of luminosities in evolved magnetar populations. The broken power-lawluminosity function’s low-energy character depends on the population model, while the high-energy index tracesthat of individual repeaters. Independent of the evolved population, the broken power-law isotropic-equivalentenergy/luminosity function peaks at∼1037–1040erg with a low-energy cutoff at∼1037erg. Lastly, we considerthe localfluence distribution of FRBs andfind that it can constrain the subset of FRB-producing magnetarprogenitors. Our model suggests that improvements in sensitivity may reveal aflattening of the global FRBfluencedistribution and saturation in FRB rates.

Cosmology↗