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DOE OSTI2024

Surface chlorination of IrO2(110) by HCl

The ability to controllably chlorinate metal-oxide surfaces can provide opportunities for designing selective oxidation catalysts. In the present study, we investigated the surface chlorination of IrO2(110) by HCl using temperature programmed reaction spectroscopy (TPRS), x-ray photoelectron spectroscopy (XPS), and density functional theory (DFT) calculations. We find that exposing IrO2(110) to HCl, followed by heating to 650 K in ultrahigh vacuum, produces nearly equal quantities of on-top and bridging Cl atoms on the surface, Clt and Clbr, where the Clbr atoms replace O-atoms that are removed from the surface by H2O formation. After HCl adsorption at 85 K, only H2O desorbs at low Cl coverages during TPRS, but HCl begins to desorb in increasing yields as the Cl coverage is increased above about 0.5 monolayer (ML). The desorption of Cl2 was not observed under any conditions, in good agreement with the high barrier for this reaction predicted by DFT. A maximum Cl coverage of 1 ML, with nearly equal coverages of Clt and Clbr atoms, could be generated by reacting HCl with IrO2(110) in UHV. Our results suggest that a kinetic competition between recombinative HCl and H2O desorption under the conditions studied limits the saturation Cl coverage to a value less than the 2 ML maximum predicted by thermodynamics. XPS further shows that the partitioning of Cl between the Clt and Clbr states can be altered by subjecting partially chlorinated IrO2(110) to reductive or oxidative treatments, demonstrating that the Cl site population can change dynamically in response to the gas environment. Our results provide insights for understanding the chlorination of IrO2(110) by HCl and can enable future experimental studies to determine how Cl-modification alters the surface chemical reactivity of IrO2(110) and potentially enhances selectivity toward partial oxidation chemistry.

Chemistry↗

NASA NTRS1987

The upper atmosphere of Uranus - EUV occultations observed by Voyager 2

EUV (52-170 nm) solar and stellar occultation observations of the Uranian atmosphere from 500 microbar to about 1 pbar, obtained with the UV spectrometer on Voyager 2 during its encounter with Uranus in January 1986, are reported. The data are presented in extensive tables and graphs and characterized in detail. The atmosphere is found to be dominated by H2 (with very small hydrocarbon mixing ratios) out to about 1.25 Uranian radii, where atomic H becomes important. Also noted are a small (relative to Jupiter and Saturn) homopause eddy-diffusion coefficient, little difference between the atmospheres of the day and night hemispheres, high temperatures (800 + or - 100 K) above about 1-10 nbar, and number densities of several hundred H/cu cm at 2 Uranian radii. The implications of the latter finding for ring dynamics and plasma populations are explored.

Herbert, Floyd↗

NASA NTRS1992

Origins for the near-earth asteroids

Because of their short dynamical lifetimes, the population of near-earth asteroids (NEAs) must be resupplied. Two sources have been hypothesized: main-belt asteroids and extinct comet nuclei. A new survey of physical properties for less than 5 kilometers diameter main-belt asteroids reveals that their spin rate and shape distributions are similar to those of NEAs, as is fully consistent with a main-belt origin for most NEAs. Physical data on comet nuclei are limited. If the existing sample is representative of the comet population, analysis of the asteroid and comet samples constrains the fraction of comet nuclei to between 0 and 40 percent of the total NEA population.

Binzel, Richard P.↗

NASA NTRS2023

Mercuryʼs Circumsolar Dust Ring as an Imprint of a Recent Impact

A circumsolar dust ring has been recently discovered close to the orbit of Mercury. There are currently no hypotheses for the origin of this ring in the literature, so we explore four different origin scenarios here: the dust originated from (1) the sporadic meteoroid complex that comprises the major portion of the Zodiacal Cloud, (2) recent asteroidal/cometary activity, (3) hypothetical dust-generating bodies locked in mean-motion resonances beyond Mercury, and (4) bodies co-orbiting with Mercury. We find that only scenario (4) reproduces the observed structure and location of Mercury's dust ring. However, the lifetimes of Mercury's co-orbitals (<20 Ma) preclude a primordial origin of the co-orbiting source population due to dynamical instabilities and meteoroid bombardment, demanding a recent event feeding the observed dust ring. We find that an impact on Mercury can eject debris into the co-orbital resonance. We estimate the ages of six candidate impacts that formed craters larger than 40 km in diameter using high-resolution spacecraft data from MESSENGER and find two craters with estimated surface ages younger than 50 Ma. We find that the amount of mass transported from Mercury's surface into the co-orbital resonance from these two impacts is several orders of magnitude smaller than what is needed to explain the magnitude of Mercury's ring inferred from remote sensing. Therefore we suggest that numerous younger, smaller impacts collectively contributed to the origin of the ring. We conclude that the recent impact hypothesis for the origin of Mercury's dust ring is a viable scenario, whose validity can be constrained by future inner solar system missions.

Petr Pokorny↗

DOE OSTI2026

Semi-Analytical Hierarchical Bayesian Inference of Nonlinear Model Structure in Stochastic Dynamics: Applied to Compartmental Models of Infectious Diseases

A Bayesian computational framework for parsimonious inference in stochastic nonlinear dynamical systems is presented. This framework enables the concurrent estimation of system states, time-varying parameters, time-invariant parameters, and the optimal sparsity structure of the model parameters. Because differential equation-based models are often simplified mechanistic or phenomenological representations, robust inference from noisy measurement data requires explicit treatment of model error and uncertainty. Model error and time-varying parameters can be represented as random processes, enabling inference while making minimal assumptions about the underlying sources of discrepancy and variability. Adopting stochastic differential equation representations affords the model significant flexibility, but can also render it susceptible to overfitting during statistical inversion, where the inferred model may track noise rather than the underlying signal. To alleviate the effects of overfitting and to enable the discovery of the optimal sparse representation of the time-invariant parameters, a Bayesian sparse learning algorithm is embedded within the framework. This sparse learning framework adopts an approximate hierarchical Bayesian setting defined by a series of semi-analytical expressions. The model structure inference framework is validated using a stochastic compartmental model for tracking and forecasting active cases of an infectious disease. Compartmental models describe population-level infectious disease dynamics through interactions among population fractions grouped by disease state. Mathematically, such models consist of a system of coupled ordinary differential equations. This example adopts an expressive compartmental model that includes multiple possible interactions between disease states, motivated by early uncertainty surrounding COVID-19 reinfection dynamics and their implications for long-term epidemic forecasting. The sparse learning exercise permits the inference of a priori unknown epidemiological dynamics from simulated public health data, discovering the nested compartmental model that optimizes the trade-off between average data-fit and model complexity. It is shown that inducing sparsity among the model parameters eliminates redundant interactions between compartments, equivalently revealing the optimal coupling structure between differential equations.

97 MATHEMATICS AND COMPUTING↗

NASA NTRS1993

Stable isotopes as tracers of methane dynamics in Everglades marshes with and without active populations of methane oxidizing bacteria

The stable carbon isotopic composition of CH4 is used to study the processes that affect it during transport through plants from sediment to the atmosphere. The enhancement of CH4 flux from Cladium and Eleocharis over the flux from open water or clipped sites indicated that these plants served as gas conduits between the sediments and the atmosphere. Lowering of the water table below the sediment surface caused an Everglades sawgrass marsh to shift from emission of CH4 to consumption of atmospheric CH4. Cladium transported gases passively mainly via molecular diffusion and/or effusion instead of actively via bulk flow. Stable isotropic data gave no evidence that CH4 oxidation was occurring in the rhizosphere of Cladium. Both CH4 stable carbon isotope and flux data indicated a lack of CH4 oxidation at the sediment-water interface in Everglades marl soils and its presence in peat soils where 40 to 92 percent of the flux across the sediment-water interface was oxidized.

Happell, James D.↗

NASA NTRS1971

Vibrational population distributions in nonequilibrium nozzle expansion flows

Experimental measurements and theoretical calculations of the vibrational population distribution in nonequilibrium nozzle expansion flows of gas mixtures are reported. These studies were directed toward determining whether vibrational energy exchange pumping could lead to laser action on the vibrational bands of a diatomic molecule. Three different types of experiments were conducted. These showed (1) that vibrational energy was preferentially transferred from N2 to CO in supersonic nozzle flows containing these gases; (2) that under some conditions this vibrational energy exchange pumping mechanism created population inversions in the vibrational levels of CO; and (3) that at large expansion ratios the magnitude of these population inversions was sufficient to sustain lasing in the nozzle. A theoretical model was developed to calculate vibrational state population distributions in gas dynamic expansions of a mixture of diatomic gases. Although only isothermal calculations have been completed, these data indicate that population inversions are predicted for conditions similar to those obtained in the nozzle expansion flows.

Watt, W. S.↗

DOE OSTI2026

Diabatization with Electrostatic Embedding for Studying Photophysics in Organic Molecular Crystals

Highly emissive organic molecular crystals find applications in several areas, such as organic electronics, solar cells, and sensors. Understanding the excited-state mechanisms underlying these applications is essential for optimizing and controlling them effectively. Exciton models coupled with nonadiabatic dynamics, particularly quantum dynamics, provide crucial insights into photochemical and photophysical processes in molecular crystals. Nevertheless, there remains a lack of general tools and automated workflows to facilitate such simulations. In this paper, we present a computational strategy to investigate the photoactivated dynamics of organic molecular crystals, bridging methodologies traditionally used for molecular systems and materials science, with a particular focus on the interplay between local excitations and charge transfer (CT) processes. We have implemented an interface between the fromage and Overdia programs, enabling the construction of vibronic Hamiltonians for molecular crystals within an excited-state ONIOM(QM:QM′) framework, incorporating long-range electrostatics through a RESP-based Ewald summation. Fragment-based diabatization provides a route to quantum dynamics simulations in weak-to-intermediate coupling regimes. The method was applied to the photophysics of dibenzo[g,p]chrysene (DBC) crystals using time-dependent DFT. The fromage/ Overdia interface was employed to compute the couplings of local excitations and CT states for 18 unique DBC dimers in the crystal and to quantify the influence of electrostatic embedding, which was found to be modest (10−20%). Simulations on π-stacked dimers reproduced the small red shift observed experimentally from solution to crystal, attributed to electronic interactions among fixed monomers rather than crystal electrostatics. Quantum dynamics simulations revealed ultrafast population transfer from bright local excitations to CT states. This approach establishes a robust framework linking molecular and solid-state excited-state dynamics, with potential applications for studying excitations, defects, and impurities in molecular crystals.

Crystals↗

NASA NTRS1996

Consumption, supply and transport: self-organization without direct communication

Swimming bacteria of the species Bacillus subtilis require and consume oxygen. In static liquid cultures the cells' swimming behaviour leads them to accumulate up oxygen concentration gradients generated by consumption and supply. Since the density of bacterial cells exceeds that of the fluid in which they live, fluid regions where cells have accumulated are denser than depleted regions. These density variations cause convection. The fluid motion is dynamically maintained by the swimming of the cells toward regions of attraction: the air-fluid interface and the fluctuating advecting attractors, gradients of oxygen concentration that are embedded in the convecting fluid. Because of the fluid dynamical conservation laws, these complex physical and biological factors generate patterns ordered over distances > 10000 bacterial cell diameters. The convection enhances long-range transport and mixing of oxygen, cells and extracellular products by orders of magnitude. Thus, through the interplay of physical and biological factors, a population of undifferentiated selfish cells creates functional dynamic patterns. Populations of bacteria that have organised themselves into regularly patterned regions of vigorous convection and varying cell concentration interact with their environment as if they were one purposeful, coherent multicellular individual. The mathematical and experimental ingredients of these remarkable phenomena are presented here.

Non-NASA Center↗

DOE OSTI2025

Mapping structures and dynamics with frequency-correlated diffusion exchange

Understanding molecular motion in diffusion-driven complex environments is critical for designing sustainable materials and improving chemical processes. Here, we introduce a multidimensional nuclear magnetic resonance (NMR) method that captures how molecular populations exchange across different dynamic regimes. By extending the modulated gradient spin-echo technique to include frequency-frequency correlations, our approach reveals diffusion pathways that are otherwise obscured in heterogeneous systems. Implemented on a unilateral NMR magnet, the method eliminates gradient pulsing constraints and accesses dynamics in the kilohertz regime. We apply this technique to swelling and acid-catalyzed deconstruction of cross-linked and linear polymers to observe how structural heterogeneity evolves over time. By linking molecular motion to topology and chemical state, we extract physical metrics such as fractal surface dimensionality and reaction wavefront velocity, properties inaccessible with standard diffusion measurements. This work expands the capabilities of NMR for probing soft matter, with implications for polymer recycling and materials design.

Fricke, Sophia N. [University of California, Berke↗

NASA NTRS1986

Transient gain-versus-absorption laser probing of spin-orbit states, kinetics and dynamics

The spin-orbit populations of excited (2P1/2) and ground (2P3/2) state Br atoms at 2714 nm and I atoms at 1315 nm are examined using a tunable F-center laser and a diode laser. The transient laser gain-versus-absorption measurements are utilized to estimate quantum yields of the spin-orbit states in the photodissociation of Br- and I-containing compounds; the continuum yields for Br2 are investigated in terms of temperature. The collisional release, Doppler velocity effects, and differing reactivity of the spin-orbit excited and ground state atoms are studied. It is noted that the transient gain versus absorption technique is applicable to the analysis of kinetic phenomena due to its high sensitivity and excellent time resolution.

Smedley, John E.↗

DOE OSTI2025

Using a recirculating anaerobic dynamic membrane bioreactor to treat hydrothermal liquefaction aqueous by-product

Hydrothermal liquefaction (HTL) has the potential to improve resource recovery at water resource recovery facilities (WRRF), but the production of a high-strength aqueous by-product (HTL-aq) is hampering HTL implementation. The formation of biofilms in anaerobic digestion have been shown to be useful when degrading recalcitrant compounds present in HTL-aq due to the promotion of direct interspecies electron transfer (DIET) and increase in the microbial activity of syntrophic and methanogenic populations. The Recirculating Anaerobic Dynamic Membrane Bioreactor (RAnDMBr) was able to degrade 65% of the chemical oxygen demand (COD) at 1.5 ± 0.2 g COD LR −1 day −1 and 5.6 ± 2.3 days producing 0.19 ± 0.02 LCH4 gCOD fed −1 . However, adding a solution rich in nutrients on a daily basis was necessary. The system presented microbial populations able to degrade aromatic compounds (i.e., Anaerolinaceae) to perform DIET and syntrophy (i.e., Syntrophus) and methanogens (i.e., Methanobacterium and Methanosarcina) with the biofilm having a higher relative abundance of methanogens than the suspended biomass. Increasing the organic loading rate to 2 g COD LR −1 day −1 caused inhibition in the system by accumulation of volatile fatty acids, probably due to an increase in phenol, N-heterocyclic and aromatic compounds. Overall, this research shows that the RAnDMBr can be used to treat HTL-aq in WRRF without inhibition at OLRs of 1.5 ± 0.2 g COD LR −1 day −1 or lower, making HTL-aq treatment more feasible. Future research should focus co-digestion of HTL-aq with a co-substrate rich in nutrients and on fouling mitigation strategies that will allow to increase the recirculation ratio to promote advective substrate transport through the biofilm.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

NASA NTRS2003

Biogeochemistry of hypersaline microbial mats illustrates the dynamics of modern microbial ecosystems and the early evolution of the biosphere

Photosynthetic microbial mats are remarkably complete self-sustaining ecosystems at the millimeter scale, yet they have substantially affected environmental processes on a planetary scale. These mats may be direct descendents of the most ancient biological communities in which even oxygenic photosynthesis might have developed. Photosynthetic mats are excellent natural laboratories to help us to learn how microbial populations associate to control dynamic biogeochemical gradients.

Ecosystem↗

NASA NTRS1994

Modeling the radial distribution of blue stragglers in M3

Recent surveys of the blue straggler (BS) population in the Galactic globular cluster M3 (NGC 5272) give the first complete characterization of the number density of BSs as a function of radius over an entire globular cluster. The BSs in M3 are overabundant at large radii and significantly underabundant at intermediate radii. Here we present the result of a simulation of the dynamical evolution of a population of BSs in a multimass model of M3. Assuming the BSs were formed in the core through binary interactions (Hut & Verbundt 1983; Leonard 1989; Sigurdsson & Phinney 1993; Hut et al. 1992b; Davies, Benz & Hills 1994), and given some very general assumptions about the recoil that occurs during stellar mergers in interacting binaries, we find an excellent fit to the observed radial distribution of BSs, suggesting strongly that most of the BSs in M3 were formed through binary collisions in the core.

Sigurdsson, Steinn↗

NASA NTRS2020

Dynamic IT Security Database and Analytics for Launch Control Systems Software

During the Summer 2020 session, I worked with intern Destani S. Van Arsdalen of EGS Software. Together, we co-created a tool to aid the dynamic investigation, updated over time,of the security compliance of LCS COTS and open source software. We originally planned touse spreadsheet software for management and analysis, but through this exploratoryproject, chose to use Python and JSON after receiving feedback on our project’s current anddesired capabilities at that time.At first, the project was solely designed to help on-board new COTS software, based on aquestionnaire that could be filled out for each software package. This, combined with usingthe spreadsheet application’s web-query capabilities to fetch information from the NVD,allowed presentation and analytics cells to automatically populate as elements of themanually-filled questionnaire changed. While this system was promising, we decided tochange technologies for a few reasons. In the spreadsheet, single cells could not hold complexdata like arrays and objects. The automatic population of cells and dynamic updates made itdifficult to manage and add new features. And finally, it had limited extensibility sinceadding new software required significant understanding of how both the spreadsheet wasconstructed, and the more obscure, proprietary scripting languages packaged with it.The pivot to a standard computer science database language of JSON, aided by thescripting capabilities of Python, greatly helped to improve the project’s functionality. First,and most importantly, the script’s import and analysis of database data is easilyreproducible. Additional data analysis can be modularly added without requiringmodification of the script and is capable of routine scheduling. The revised process can besplit into three parts. First, the conversion of LCS asset and software documentation into theJSON hierarchical database format. Second, the merging of this database with the NVD,forming a new data structure, using CPEs of the CVE object as a linking element betweenthem. And third, the automatically performed analytics and analysis of the combined data,in a modular and extensible format, to produce better informed business decisions. The outputted graphs, for example, are automatically generated by the Python script inconnection with the combined database. This allows updated graphs and any analytics to be re-rendered automatically following updates to the LCS’s initial asset documentation. Afinal report can then be programmatically and easily constructed from these sources to allow fully reproducible metrics for heavily evidenced risk management decisions.

it↗

NASA NTRS1984

Active experiments in the distant magnetosphere - The AMPTE program

The Active Magnetospheric Particle Tracer Explorers (AMPTE) program consists of three spacecraft that will be launched to inject tracer ions (lithium and barium) inside and outside the earth's magnetosphere and to detect and monitor these ions as they convect and diffuse through the inner magnetosphere. The principal objectives of the program are: (1) to investigate the transfer of mass from the solar wind to the magnetosphere and its further transport and energization within the magnetosphere; (2) to study the interaction between artificially injected and cosmical plasmas; (3) to establish the elemental and charge composition and dynamics of the charged particle population in the magnetosphere over a broad energy range; and (4) to explore further the structure and dynamics of ambient plasmas in the magnetosphere. The implementation of the above objectives is discussed, with emphasis placed on the tracer aspect of the program.

Krimigis, S. M.↗

DOE OSTI2025

The Dark Matter Content of Milky Way Dwarf Spheroidal Galaxies: Draco, Sextans, and Ursa Minor

The Milky Way Survey of the Dark Energy Spectroscopic Instrument (DESI) has so far observed three classical dwarf spheroidal galaxies (dSphs): Draco, Sextans, and Ursa Minor. Based on the observed line-of-sight velocities and metallicities of their member stars, we apply the axisymmetric Jeans Anisotropic Multi-Gaussian Expansion modeling (JAM) approach to recover their inner dark matter distributions. In particular, both the traditional single-population Jeans model and the multiple population chemodynamical model are adopted. With the chemodynamical model, we divide member stars of each dSph into metal-rich and metal-poor populations. The metal-rich populations are more centrally concentrated and dynamically colder, featuring lower velocity dispersion profiles than the metal-poor populations. We find a diversity of the inner density slopes γ of dark matter halos, with the best constraints by the single-population or chemodynamical models consistent with each other. The inner density slopes are $0.7{1}_{-0.35}^{+0.34}$, $0.2{6}_{-0.12}^{+0.22}$, and $0.3{3}_{-0.16}^{+0.20}$ for Draco, Sextans, and Ursa Minor, respectively. We also present the measured astrophysical J and D factors of the three dSphs. Our results indicate that the study of the dark matter content of dSphs through stellar kinematics is still subject to uncertainties behind both the methodology and the observed data, through comparisons with previous measurements and datasets.

Dark matter↗

DOE OSTI2026

Noncanonical folding of peptoid oligomers: Formation of a closed conformation in nonpolar solvent

Peptoids provide a versatile platform for foldamer design, yet their conformational behavior in low-dielectric media remains poorly understood. The structural characteristics of N-1-phenylethylglycine (Nspe) homo-oligomers were inves-tigated in chloroform, a solvent that mimics the interior of lipid bilayers, using nuclear magnetic resonance (NMR) spec-troscopy and molecular dynamics (MD) simulations. Nspe7 populated two distinct compact conformations, while Nspe10 adopted a single homogeneous conformation related to the previously reported Nspe9 threaded-loop structure. Integrated experimental and computational analysis reveals that these structures are stabilized by cooperative end-to-end intramo-lecular hydrogen bonding, cis-trans backbone isomerism, and hydrophobic side-chain shielding. The resulting structures minimize exposed polar surface area, demonstrating a closed conformation in the low-dielectric environment. These find-ings establish specific chain-length requirements for achieving well-defined closed conformations. This work provides insights into peptoid folding in nonpolar media, enabling rational design strategies for solvent-directed conformational switching systems.

Oh, Jinyoung↗