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DOE OSTI2025

Origin of Stabilization of Ligand-Centered Mixed Valence Ruthenium Azopyridine Complexes: DFT Insights for Neuromorphic Applications

Redox-driven conductance changes are critical processes in molecular- and coordination-complex-based memristive thin films and devices that are envisioned for neuromorphic technologies, but fundamental mechanisms of conductance switching are not fully understood. Here, we explore charge disproportionation (CD) processes in [Ru II L 2 ](PF 6 ) 2 molecular systems that intrinsically involve interfragment charge transfer (IFCT). Using a combination of ab initio molecular dynamics simulation (AIMD), time-dependent density functional theory (TD-DFT), and density functional theory (DFT) calculations, we investigate the electron transfer mechanisms and the roles of temperature and cell volumetric expansion in facilitating the counterion movements and electronic transitions required for low-cost IFCT and charge redistribution. A detailed analysis of the density of states and TD-DFT calculations highlights that unpaired electrons play a crucial role in low-energy transitions, with the azo (N=N) groups of the ligand serving as the primary sites for electronic transport between molecular fragments, further stabilizing the asymmetric state. Localization of added electrons on azo ligands occurs with negligible change at the Ru centers, supported by atomic volume expansions up to +4.74 bohr 3 , and goes along with a progressive reduction of the HOMO−LUMO gap across redox states, suggesting enhanced conductivity. The TD-DFT analysis reveals a dominant IFCT excitation at 2082.76 nm in the doubly reduced (22) state, while a stabilization energy of 1.20 eV of the asymmetric (13) state relative to the symmetric (22) state is predicted by constrained DFT. Periodic DFT and AIMD simulations emulating a molecular film show that the stabilization of the asymmetric state, relative to a symmetric one, translates in net charge separation values (order of ∼0.33 e) that are strongly linked to increased counterion mobility (average counterion displacements exceeding 0.7 Å per atom during CD events) and the involvement of azo groups in electron redistribution. These findings, which align with previously reported experimental and computational data, provide key insights into the IFCT mechanisms and electronic transport facilitated by azo groups, with important implications for redox-driven memristive and neuromorphic technologies.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

NASA NTRS1995

The Three Sources of Gas in the Comae of Comets

Surface water ice on a comet nucleus is the major source of coma gas. Dust, entrained by coma gas, fragments and vaporizes, forming a second, distributed source of coma gas constituents. Ice species more volatile than water ice below the surface of the nucleus are a third source of coma gas. Vapors from these ices, produced by heat penetrating into the nucleus, diffuse through pores outward into the coma. The second and third sources provide minor, but sometimes easily detectible, gaseous species in the coma. We present mixing ratios of observed minor coma constituents relative to water vapor as a function of heliocentric and cometocentric distances and compare these ratios with model predictions, assuming the sources of the minor species are either coma dust or volatile ices in the nucleus.

Three Sources Comets↗

NASA NTRS1990

On-orbit breakup characteristics

Techniques allowing the user to categorize the cause of an on-orbit fragmentation and to describe the properties of debris fragments in the breakup of a satellite are discussed. These techniques rely upon the examination of radar cross section (RCS) and plane change angle to ascertain the cause of breakup. Additionally, the mass distribution of orbital debris is examined and this technique is applied to a set of 'calibration' satellites of known physical dimensions and mass and to the orbital debris population. The results indicate that for debris size greater than 15 cm the velocity distribution can be fitted to a beta function and shows a much larger range of velocities than used earlier. This function is also dependent on the nature of breakup and, although there is insufficient data to prove it, it is also depends on size. As expected, the results show a general decrease of velocity with debris mass.

Badhwar, Gautam D.↗

NASA NTRS2017

The Effects of Vegetative Type, Edges, Fire History, Rainfall and Management in Fire-Maintained Ecosystems

The combined effects of repeated fires, climate, and landscape features (e.g., edges) need greater focus in fire ecology studies, which usually emphasize characteristics of the most recent fire and not fire history. Florida scrub-jays are an imperiled, territorial species that prefer medium (1.2-1.7 m) shrub heights. We measured short, medium, and tall habitat quality states annually within 10 ha grid cells that represented potential territories because frequent fires and vegetative recovery cause annual variation in habitat quality. We used multistate models and model selection to test competing hypotheses about how transition probabilities between states varied annually as functions of environmental covariates. Covariates included vegetative type, edges, precipitation, openings (gaps between shrubs), mechanical cutting, and fire characteristics. Fire characteristics not only included an annual presenceabsence of fire covariate, but also fire history covariates: time since the previous fire, the maximum fire-free interval, and the number of repeated fires. Statistical models with support included many covariates for each transition probability, often including fire history, interactions and nonlinear relationships. Tall territories resulted from 28 years of fire suppression and habitat fragmentation that reduced the spread of fires across landscapes. Despite 35 years of habitat restoration and prescribed fires, half the territories remained tall suggesting a regime shift to a less desirable habitat condition. Measuring territory quality states and environmental covariates each year combined with multistate modeling provided a useful empirical approach to quantify the effects of repeated fire in combinations with environmental variables on transition probabilities that drive management strategies and ecosystem change.

Breininger, David R.↗

DOE OSTI2025

Photochemistry of Hypervalent Iodoazide Derivatives

The photochemical properties and reaction mechanisms of a series of hypervalent iodoazide compounds (R–IN3) were investigated, with substituents (−CH 3 , −H, −CF 3 ) tuning the electronic density of the phenyl ring. With the help of UV irradiation, ultrafast time-resolved spectroscopy, and density functional theory (DFT) calculations, we elucidated the mechanisms of azide radical (N 3 • ) release and its subsequent reactivity. UV–vis spectroscopy reveals that the photoconversion rates follow the trend CH3 > H > CF3, aligning with DFT-calculated ΔG values for ring-opening transitions. Homolytic cleavage of the I–N bond is identified as the dominant pathway for N3• generation upon UV irradiation, occurring within 400 fs. The released azide radicals react with the solvent molecules, while the iodo radical R–I C • fragments undergo a thermodynamically uphill lactone ring-opening (RO) reaction and subsequent hydrogen atom abstraction from the solvent to form carboxylic acids R–I–COOH, as validated by NMR and IR spectroscopy. The study also highlights the role of substituents in influencing reaction kinetics and intermediate stability, with electron-donating groups accelerating the release of the N 3 • species. This work bridges experimental observations with computational predictions, offering a foundation for future advancements in azide-based reactions and materials.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

NASA NTRS2021

Predicting near-saturated hydraulic conductivity in urban soils

Pedotransfer functions (PTFs) provide point predictions of soil hydraulic properties from more readily measured soil characteristics, yet uncertainties and biases in measurement methods, sampling distributions, and boundary conditions can limit accuracy when estimating near-saturated hydraulic conductivity (K(n)). These limitations may be particularly problematic in understudied urban landscapes that often contain altered hydraulic properties. To better treat deficiencies in PTF performance, we addressed three objectives, which were to: 1) develop PTFs to predict urban K(n), 2) assess bulk density and coarse fragments as explanatory variables; and 3) evaluate the predictive capability of these PTFs by comparing their output to measured hydraulic conductivity values from three other studies of urban soil hydraulics. We used artificial neural networks (ANN) and random forest (RF) approaches to predict urban K(n), with the training dataset including 307 tension infiltrometer tests and other measurements drawn from urban soil assessments in 11 U.S. cities. The PTFs utilized a hierarchy of inputs, starting with percentage sand, silt, clay, and then adding percentage coarse fragments and bulk density. The ANN models performed similar to the RF models, and all models exhibited similar or better predictive performance as models results collected from published articles. The inclusion of bulk density or coarse fragments did not improve accuracy over soil texture alone. Possible reasons for this result include low correlation between K(n) and bulk density and the exclusion of large voids during flow measurements with tension infiltrometers. The models have been made available as an open-source software package to encourage adoption by users working in urban systems.

Jinshi Jian↗

NASA NTRS2016

Planetesimal Initial Mass Functions and Creation Rates Under Turbulent Concentration Using Scale-Dependent Cascades

The initial accretion of primitive bodies from freely-floating nebula particles remains problematic. Traditional growth-by-sticking models in turbulent nebulae encounter a "meter-size barrier" due to both drift and destruction, or even a millimeter-to-centimeter-size "bouncing" barrier. Recent suggestions have been made that some "lucky" particles might be able to outgrow the collision and/or drift barriers, and lead to so-called "streaming instabilities" or SI. However, new full models of growth by sticking in the presence of radial drift show that lucky particles (the largest particles, at the tail of the size distribution, that grow beyond the nominal fragmentation and drift barriers) are far too rare to lead to any collective effects such as streaming or gravitational instabilities. Thus we need to focus on typical radii gamma(sub M) which contain most of the mass. Our models of disks with weak-to-moderate turbulence, which include all the most recent experimental constraints on collisional growth, erosion, bouncing, and fragmentation, as well as radial drift, find that growth stalls quite generally at sizes gamma(sub M) which are too small to settle into layers which are dense enough for any collective effects (streaming or gravitational instabilities) to arise. Even if growth by sticking could somehow breach the nominal barriers (perhaps if the actual sticking or strength is larger than current estimates for pure ice or pure silicate, with specific grain sizes), turbulent nebulae present subsequent formidable obstacles to incremental growth through the 1-10km size range. On the other hand, non-turbulent nebulae alpha is less than 10(Sup -4).

turbulent nebulae↗

DOE OSTI2024

pvplr-python: Python package implementation of PVplr for Performance Loss Rate (PLR) analysis

Due to software fragmentation, PV system modeling teams can be limited to language specific packages, preventing cross-sectional analysis of different modeling techniques and workflows. To this end, PVplr, a popular PV performance modeling R software package, has been ported to the Python programming language. To verify and test the robustness of the port, NSRDB data has been used to simulated PV installations at native resolution (~2 million Sites), with a variety of degradation rates, degradation patterns, and modules. Performance Ratios were calculated using the ported functions from pvplr-python and compared against Rdtools YoY values. Due to the complicated nature of degradation, a new metric has been proposed to quantify the performance loss of a system. The cumulative production loss, is the total amount of energy lost due to the degrading performance of the system. Cumulative production loss alleviates the problems with fitting linear functions to non-linear degradation. Cumulative Production loss was shown to better estimate the total lost revenue for non-linear degradation patterns. $XbX + UTC$ was found to most accurately predict the total lost revenue in simulated systems.

Kumar, Suraj↗

NASA NTRS1990

Thermal stability of electron-irradiated poly(tetrafluoroethylene) - X-ray photoelectron and mass spectroscopic study

Polytetrafluoroethylene (PTFE) was subjected to 3 keV electron bombardment and then heated in vacuum to 300 C. The behavior of the material as a function of radiation dose and temperature was studied by X-ray photoelectron spectroscopy (XPS) of the surface and mass spectroscopy of the species evolved. Lightly damaged material heated to 300 C evolved saturated fluorocarbon species, whereas unsaturated fluorocarbon species were evolved from heavily damaged material. After heating the heavily damaged material, those features in the XPS spectrum that were associated with damage diminished, giving the appearance that the radiation damage had annealed. The observations were interpreted by incorporating mass transport of severed chain fragments and thermal decomposition of severely damaged material into the branched and cross-linked network model of irradiated PTFE. The apparent annealing of the radiation damage was due to covering of the network by saturated fragments that easily diffused through the decomposed material to the surface region upon heating.

Wheeler, Donald R.↗

NASA NTRS2018

The Effects of Vegetative Type, Edges, Fire History, Rainfall and Management in Fire-Maintained Habitat

The combined effects of fire history, climate, and landscape features (e.g., edges) on habitat specialists need greater focus in fire ecology studies, which usually only emphasize characteristics of the most recent fire. Florida scrub-jays are an imperiled, territorial species that prefer medium (1.2-1.7 m) shrub heights, which are dynamic because of frequent fires. We measured short, medium, and tall habitat quality states annually within 10 ha grid cells (that represented potential territories) because fires and vegetative recovery cause annual variation in habitat quality. We used multistate models and model selection to test competing hypotheses about how transition probabilities vary between states as functions of environmental covariates. Covariates included vegetative type, edges (e.g., roads, forests), precipitation, openings (gaps between shrubs), mechanical cutting, and fire characteristics. Fire characteristics not only included an annual presence/absence of fire covariate, but also fire history covariates: time since the previous fire, the longest fire-free interval, and the number of repeated fires. Statistical models with support included many covariates for each transition probability, often including fire history, interactions and nonlinear relationships. Tall territories resulted from 28 years of fire suppression and habitat fragmentation that reduced the spread of fires across landscapes. Despite 35 years of habitat restoration and prescribed fires, half the territories remained tall suggesting a regime shift to a less desirable habitat condition. Edges reduced the effectiveness of fires in setting degraded scrub and flatwoods into earlier successional states making mechanical cutting an important tool to compliment frequent prescribed fires.

Breininger, David R.↗

DOE OSTI2024

Near-infrared nanosensors enable optical imaging of oxytocin with selectivity over vasopressin in acute mouse brain slices

Oxytocin plays a critical role in regulating social behaviors, yet our understanding of its function in both neurological health and disease remains incomplete. Real-time oxytocin imaging probes with spatiotemporal resolution relevant to its endogenous signaling are required to fully elucidate oxytocin’s role in the brain. Herein, we describe a near-infrared oxytocin nanosensor (nIROXT), a synthetic probe capable of imaging oxytocin in the brain without interference from its structural analogue, vasopressin. nIROXT leverages the inherent tissue-transparent fluorescence of single-walled carbon nanotubes (SWCNT) and the molecular recognition capacity of an oxytocin receptor peptide fragment to selectively and reversibly image oxytocin. We employ these nanosensors to monitor electrically stimulated oxytocin release in brain tissue, revealing oxytocin release sites with a median size of 3 µm in the paraventricular nucleus of C57BL/6 mice, which putatively represents the spatial diffusion of oxytocin from its point of release. These data demonstrate that covalent SWCNT constructs, such as nIROXT, are powerful optical tools that can be leveraged to measure neuropeptide release in brain tissue.

Science & Technology - Other Topics↗

DOE OSTI2025

Single-valued representation of unpolarized and polarized semi-inclusive deep inelastic scattering at next-to-next-to-leading order

We revisit the recently published analytic results for unpolarized and polarized semi-inclusive deep inelastic scattering (SIDIS) at next-to-next-to-leading order (NNLO) in quantum chromodynamics (QCD). These expressions for the hard scattering coefficients contain case distinctions in the kinematic (𝑥,𝑧)-plane, splitting the analytic result into four regions. By reexpressing the coefficient functions in terms of single-valued polylogarithms, we remove these case distinctions and can present a unified result valid across the entire kinematic range of SIDIS. This reduces the length of the overall expressions by 30% to 60%.

Deep inelastic scattering↗

NASA NTRS2007

Single-Point Access to Data Distributed on Many Processors

A description of the functions and data structures is defined that would be necessary to implement the Chapel concept of distributions, domains, allocation, access, and interfaces to the compiler for transformations from Chapel source to their run-time implementation for these concepts. A complete set of object-oriented operators is defined that enables one to access elements of a distributed array through regular arithmetic index sets, giving the programmer the illusion that all the elements are collocated on a single processor. This means that arbitrary regions of the arrays can be fragmented and distributed across multiple processors with a single point of access. This is important because it can significantly improve programmer productivity by allowing the programmers to concentrate on the high-level details of the algorithm without worrying about the efficiency and communication details of the underlying representation.

James, Mark↗

NASA NTRS1991

The importance of momentum transfer in collision-induced breakups in low Earth orbit

Although there is adequate information on larger objects in low Earth orbit, specifically those objects larger than about 10 cm in diameter, there is little direct information on objects from this size down to 1 mm. Yet, this is the sized regime where objects acting as projectiles represent the ability to seriously damage or destroy a functioning spacecraft if they collide with it. The observed consequences of known collisional breakups in orbit indicates no significant momentum transfer in the resulting debris cloud. The position taken in this paper is that this is an observational selection effect: what is seen in these events is an explosion-like breakup of the target structure arising from shock waves introduced into the structure by the collision, but one that occurs significantly after the collision processes are completed; the collision cloud, in which there is momentum transfer, consists of small, unobserved fragments. Preliminary computations of the contribution of one known collisional breakup, Solwind at 500 km in 1985, and Cosmos 1275 in 1981, assume no momentum transfer on breakup and indicate that these two events are the dominant contributors to the current millimeter and centimeter population. A different story would emerge if momentum transfer was taken into account. The topics covered include: (1) observation of on-orbit collisional breakups; (2) a model for momentum transfer; and (3) velocity space representation of breakup clouds.

Reynolds, Robert C.↗

NASA NTRS1991

Pressure vessel burst test program. II

The current status is disucssed of a program to study the characteristics of blast waves and fragmentation generated by ruptured gas-filled pressure vessels. Current methods for assessing vessel safety and burst parameters are briefly reviewed, and pneumatic burst testing operations and testing results are examined. A comparison is made with current methods for burst assessment. It is tentatively concluded that, at close distances, vessel burst overpressures are less than those of high-explosive (HE) blasts with equivalent energy and are greater than HE far from the vessel. The impulse appears to be the same for both vessel bursts and equivalent energy HE blasts. The functional relationship between shock velocity and overpressure ratio appears to be the same for vessel bursts as for HE blasts. The initial shock overpressure appears to be much less than vessel pressure and may be found using the one-dimensional shock tube equation.

Cain, Maurice R.↗

NASA NTRS1996

Rejoining and misrejoining of radiation-induced chromatin breaks. I. experiments with human lymphocytes

Fluorescence in situ hybridization with a composite probe for human chromosome 4 and a probe that stained all centromeres was used to study gamma-ray induced breakage, rejoining and misrejoining in prematurely condensed chromosomes in human lymphocytes. Dose-response curves for the induction of all types of aberrations in prematurely condensed human chromosomes 4 were determined immediately after irradiation and after 8 h postirradiation incubation. In addition, aberrations were measured after various incubation times from 0 to 18 h after a dose of 7 Gy. Unrejoined chromosome breaks were the most frequent type of aberration observed immediately after irradiation. Approximately 15% of total aberrations observed were chromosome exchanges. After 8 h postirradiation incubation, the frequency of breaks in prematurely condensed chromosomes declined to about 20% of the initial value, and chromosomal exchanges became the most frequent aberration. Results of metaphase analysis were similar to those for prematurely condensed chromosomes after 8 h incubation with the exception that a significantly lower frequency of fragments was observed. Symmetrical and asymmetrical interchanges were found at similar frequencies at all doses. No complex exchanges were observed in lymphocyte chromosomes immediately after exposure. They accounted for about 1% of total exchanges in metaphase chromosomes at doses <3 Gy and about 14% at 7 Gy. Incomplete exchanges amounted to approximately 15% of total exchanges at all doses. The kinetics of break rejoining was exponential, and the frequency of exchanges increased with kinetics similar to that observed for the rejoining of the breaks. This increase in the total exchanges as a function of the time between irradiation and fusion was due to a rapid increase in reciprocal interchanges, and a slower increase in complex exchanges; the frequency of incomplete exchanges increased initially, then decreased with prolonged incubation to the level observed in metaphase. It is concluded that the formation of each kind of chromosome aberrations follows different kinetics.

NASA Discipline Radiation Health↗

DOE OSTI2025

Encapsulation of Ba in InSb Framework Introduces Chirality in Clathrate-Like BaIn 4 Sb 4

The discovery of Zintl compounds remains a powerful strategy for identifying materials with tunable electronic and thermal transport properties. During a concerted search for new inorganic clathrates with In–Sb frameworks, we discovered BaIn 4 Sb 4 . The composition of this phase deviates from that expected for a type-I clathrate with tetrahedral coordination of all In and Sb atoms (Ba 8 In 31 Sb 15 ). Instead, in the chiral structure of BaIn 4 Sb 4 (space group P 3 1 21, No. 152), a part of the In atoms have a trigonal planar coordination of 1In + 2Sb, forming Sb 2 –In–In–Sb 2 nonplanar fragments isostructural to diborane(4) B 2 H 4 with D 2 d symmetry. Ba atoms are located inside 16-vertex In 8 Sb 8 polyhedra, which share vertices and edges to form a chiral framework around the 3 1 screw axes. The title compound is electron-balanced, [Ba 2+ ][In 2+ ] 2 [In 3+ ] 2 [Sb3–] 4 , which was confirmed by characterization of the charge and heat transport properties. BaIn 4 Sb 4 exhibits a low thermal conductivity and high Seebeck coefficient, suggesting its untapped potential for thermoelectric applications. Finally, density functional theory (DFT) calculations indicate that chemical doping may enhance carrier concentration and improve the originally low electrical conductivity, thus enhancing thermoelectric performance.

electrical properties↗

DOE OSTI2026

Uncovering the role of boronic acids and boroxines in the catalytic hydroboration of alkenes

The catalytic hydroboration of alkenes with pinacolborane (HBpin) represents a valuable yet challenging transformation in main-group catalysis, furnishing alkyl pinacol boronic esters of broad synthetic utility. In this article, we demonstrate that simple, commercially available aryl and alkyl boronic acids and their corresponding boroxines act as efficient pre-catalysts for the anti-Markovnikov hydroboration of terminal alkenes with HBpin under solvent-free conditions. In particular, 3,4,5-trifluorophenylboronic acid promotes hydroboration at low loadings, displays broad functional-group tolerance, and operates under operationally simple conditions. Detailed 11 B NMR spectroscopic studies reveal that boronic acids and boroxines are not the catalysts themselves, instead they react with HBpin to generate the transient species RBH 2 ·BH 2 R and B 2 H 6 , which serve as catalytically active intermediates. These species rapidly undergo alkene hydroboration followed by transborylation with HBpin to regenerate the catalytically competent hydridoboranes and release the alkyl pinacol boronic ester products. At elevated temperature and in the absence of alkene substrate, B 2 H 6 undergoes thermal fragmentation into the catalytically inactive borane clusters B 5 H 9 and B 10 H 14 . Limitations in the hydroboration of internal alkenes are traced to the formation of sterically congested trialkylboranes that do not undergo transborylation.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗