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At least 775 records · Page 43

Investigating Abiotic and Biotic Mechanisms of Pyrite Reduction

Pyrite (FeS 2 ) has a very low solubility and therefore has historically been considered a sink for iron (Fe) and sulfur (S) and unavailable to biology in the absence of oxygen and oxidative weathering. Anaerobic methanogens were recently shown to reduce FeS 2 and assimilate Fe and S reduction products to meet nutrient demands. However, the mechanism of FeS 2 mineral reduction and the forms of Fe and S assimilated by methanogens remained unclear. Thermodynamic calculations described herein indicate that H 2 at aqueous concentrations as low as 10 –10 M favors the reduction of FeS 2 , with sulfide (HS – ) and pyrrhotite (Fe 1–x S) as products; abiotic laboratory experiments confirmed the reduction of FeS 2 with dissolved H 2 concentrations greater than 1.98 × 10 –4 M H 2 . Growth studies of Methanosarcina barkeri provided with FeS 2 as the sole source of Fe and S resulted in H 2 production but at concentrations too low to drive abiotic FeS 2 reduction, based on abiotic laboratory experimental data. A strain of M. barkeri with deletions in all [NiFe]-hydrogenases maintained the ability to reduce FeS 2 during growth, providing further evidence that extracellular electron transport (EET) to FeS 2 does not involve H 2 or [NiFe]-hydrogenases. Physical contact between cells and FeS 2 was required for mineral reduction but was not required to obtain Fe and S from dissolution products. The addition of a synthetic electron shuttle, anthraquinone-2,6-disulfonate, allowed for biological reduction of FeS 2 when physical contact between cells and FeS 2 was prohibited, indicating that exogenous electron shuttles can mediate FeS 2 reduction. Here, transcriptomics experiments revealed upregulation of several cytoplasmic oxidoreductases during growth of M. barkeri on FeS 2 , which may indicate involvement in provisioning low potential electrons for EET to FeS 2 . Collectively, the data presented herein indicate that reduction of insoluble FeS 2 by M. barkeri occurred via electron transfer from the cell surface to the mineral surface resulting in the generation of soluble HS – and mineral-associated Fe 1–x S. Solubilized Fe(II), but not HS – , from mineral-associated Fe 1–x S reacts with aqueous HS – yielding aqueous iron sulfur clusters (FeS aq ) that likely serve as the Fe and S source for methanogen growth and activity. FeS aq nucleation and subsequent precipitation on the surface of cells may result in accelerated EET to FeS 2 , resulting in positive feedback between cell activity and FeS 2 reduction.

59 BASIC BIOLOGICAL SCIENCES↗

Pre-equilibrium reactions involving pendent relays improve CO 2 reduction mediated by molecular Cr-based electrocatalysts

Homogeneous earth abundant transition-metal electrocatalysts capable of carbon dioxide (CO 2 ) reduction to generate value-added chemical products are a possible strategy to minimize rising anthropogenic CO 2 emissions. Previously, it was determined that Cr-centered bipyridine-based N 2 O 2 complexes for CO 2 reduction are kinetically limited by a proton-transfer step during C–OH bond cleavage. Therefore, it was hypothesized that the inclusion of pendent relay groups in the secondary coordination sphere of these molecular catalysts could increase their catalytic activity. Here, it is shown that the introduction of a pendent methoxy group favorably impacts a pre-equilibrium protonation prior to the catalytic resting state, resulting in a significant increase in catalytic activity without a loss of product selectivity for generating carbon monoxide (CO) from CO 2 . Interestingly, combining the pendent methoxy group with a cationic acid causes a positive shift of the catalytic reduction potential of the system, while maintaining increased activity and quantitative selectivity. This work suggests that tuning the secondary coordination sphere with respect to cationic proton sources can result in activity improvements by modifying the kinetic and thermodynamic aspects of proton transfer in the catalytic cycle.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

Nanotubes from the Misfit Layered Compound (SmS) 1.19 TaS 2 : Atomic Structure, Charge Transfer, and Electrical Properties

Misfit layered compounds (MLCs) MX-TX 2 , where M, T = metal atoms and X = S, Se, or Te, and their nanotubes are of significant interest due to their rich chemistry and unique quasi-1D structure. In particular, LnX-TX 2 (Ln = rare-earth atom) constitute a relatively large family of MLCs, from which nanotubes have been synthesized. The properties of MLCs can be tuned by the chemical and structural interplay between LnX and TX 2 sublayers and alloying of each of the Ln, T, and X elements. In order to engineer them to gain desirable performance, a detailed understanding of their complex structure is indispensable. MLC nanotubes are a relative newcomer and offer new opportunities. In particular, like WS 2 nanotubes before, the confinement of the free carriers in these quasi-1D nanostructures and their chiral nature offer intriguing physical behavior. High-resolution transmission electron microscopy in conjunction with a focused ion beam are engaged to study SmS-TaS 2 nanotubes and their cross-sections at the atomic scale. The atomic resolution images distinctly reveal that Ta is in trigonal prismatic coordination with S atoms in a hexagonal structure. Furthermore, the position of the sulfur atoms in both the SmS and the TaS 2 sublattices is revealed. X-ray photoelectron spectroscopy, electron energy loss spectroscopy, and X-ray absorption spectroscopy are carried out. These analyses conclude that charge transfer from the Sm to the Ta atoms leads to filling of the Ta 5d z 2 level, which is confirmed by density functional theory (DFT) calculations. Transport measurements show that the nanotubes are semimetallic with resistivities in the range of 10 –4 Ω·cm at room temperature, and magnetic susceptibility measurements show a superconducting transition at 4 K.

36 MATERIALS SCIENCE↗

Ligand effect on switching the rate-determining step of water oxidation in atomically precise metal nanoclusters

The ligand effects of atomically precise metal nanoclusters on electrocatalysis kinetics have been rarely revealed. Herein, we employ atomically precise Au 25 nanoclusters with different ligands (i.e., para-mercaptobenzoic acid, 6-mercaptohexanoic acid, and homocysteine) as paradigm electrocatalysts to demonstrate oxygen evolution reaction rate-determining step switching through ligand engineering. Au 25 nanoclusters capped by para-mercaptobenzoic acid exhibit a better performance with nearly 4 times higher than that of Au 25 NCs capped by other two ligands. We deduce that para-mercaptobenzoic acid with a stronger electron-withdrawing ability establishes more partial positive charges on Au(I) (i.e., active sites) for facilitating feasible adsorption of OH – in alkaline media. X-ray photo-electron spectroscopy and theoretical study indicate a profound electron transfer from Au(I) to para-mercaptobenzoic acid. The Tafel slope and in situ Raman spectroscopy suggest different ligands trigger different rate-determining step for these Au 25 nanoclusters. The mechanistic insights reported here can add to the acceptance of atomically precise metal nanoclusters as effective electrocatalysts.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

Real-time equation-of-motion CC cumulant and CC Green’s function simulations of photoemission spectra of water and water dimer

Newly developed coupled-cluster (CC) methods enable simulations of ionization potentials and spectral functions of molecular systems in a wide range of energy scales ranging from core-binding to valence. This paper discusses the results obtained with the real-time equation-of-motion CC cumulant (RT-EOM-CC) approach and CC Green’s function (CCGF) approaches in applications to the water and water dimer molecules. Here, we compare the ionization potentials obtained with these methods for the valence region with the results obtained with the coupled-cluster with singles, doubles, and perturbative triples formulation as a difference of energies for N and N – 1 electron systems. All methods show good agreement with each other. They also agree well with the experiment with errors usually below 0.1 eV for the ionization potentials. We also analyze unique features of the spectral functions, associated with the position of satellite peaks, obtained with the RT-EOM-CC and CCGF methods employing single and double excitations, as a function of the monomer OH bond length and the proton transfer coordinate in the dimer. Finally, we analyze the impact of the basis set effects on the quality of calculated ionization potentials and find that the basis set effects are less pronounced for the augmented-type sets.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

Modeling mesoscale fission gas behavior in UO2 by directly coupling the phase field method to spatially resolved cluster dynamics

Abstract Fission gas release within uranium dioxide nuclear fuel occurs as gas atoms diffuse through grains and arrive at grain boundary (GB) bubbles; these GB bubbles grow and interconnect with grain edge bubbles; and grain edge tunnels grow and connect to free surfaces. In this study, a hybrid multi-scale/multi-physics simulation approach is presented to investigate these mechanisms of fission gas release at the mesoscale. In this approach, fission gas production, diffusion, clustering to form intragranular bubbles, and re-solution within grains are included using spatially resolved cluster dynamics in the Xolotl code. GB migration and intergranular bubble growth and coalescence are included using the phase field method in the MARMOT code. This hybrid model couples Xolotl to MARMOT using the MultiApp and Transfer systems in the MOOSE framework, with Xolotl passing the arrival rate of gas atoms at GBs and intergranular bubble surfaces to MARMOT and MARMOT passing evolved GBs and bubble surface positions to Xolotl. The coupled approach performs well on the two-dimensional simulations performed in this work, producing similar results to the standard phase field model when Xolotl does not include fission gas clustering or re-solution. The hybrid model performs well computationally, with a negligible cost of coupling Xolotl and MARMOT and good parallel scalability. The hybrid model predicts that intragranular fission gas clustering and bubble formation results in up to 70% of the fission gas being trapped within grains, causing the increase in the intergranular bubble fraction to slow by a factor of six. Re-solution has a small impact on the fission gas behavior at 1800 K but it has a much larger impact at 1000 K, resulting in a twenty-times increase in the concentration of single gas atoms within grains. Due to the low diffusion rate, this increase in mobile gas atoms only results in a small acceleration in the growth of the intergranular bubble fraction. Finally, the hybrid model accounts for migrating GBs sweeping up gas atoms. This results in faster intergranular bubble growth with smaller initial grain sizes, since the additional GB migration results in more immobile gas clusters reaching GBs.

Kim, Dong-Uk↗

Modular System for Direct Conversion of Methane into Methanol via Photocatalysis

In this project, the Recipient’s objective is to develop a liquid phase photocatalytic process for direct conversion of methane into methanol. The specific objectives are to: Develop a bifunctional catalyst using a semiconductor photocatalyst architecture to facilitate methane activation to directly convert methane into methanol. Develop a scalable reactor design to maximize mass transfer and methanol selectivity using an optimized photocatalyst. Develop a conceptual process design for a modular system for flare gas utilization. Conduct comprehensive techno-economic and commercial market assessments to position the technology for commercialization.

03 NATURAL GAS↗

SAM Code Enhancements for Fission Product Tracking of Noble Gases and Metals in MSRs

This report documents fiscal year 2026 enhancements to the System Analysis Module (SAM) for modeling fission product transport in liquid-fueled molten salt reactors (MSRs). The work advances three principal areas: noble gas transport, noble metal deposition, and user interface improvements. The noble gas transport capability integrates drift-flux gas transport, Henry’s law two-film interphase mass transfer with pressure-based nucleation suppression, Knudsen-regime pore diffusion into porous graphite with a conjugate salt-graphite interface constraint, built-in material properties, five Sherwood-number mass transfer correlations including three derived from high-fidelity NekRS simulations, and xenon-135 reactivity feedback through SAM’s point-kinetics model. This work also presents a comprehensive verification test suite, including new analytically verified cases for pressure-dependent onset of interphase gas transfer in a stagnant vertical pipe, a postulated FLiBe-graphite Xe extraction permeator, a gravity riser with a fission-product source, and a descending pipe with gas redissolution driven by hydrostatic pressure. A machine learning framework for bubble rise velocity prediction in molten salt systems is developed and benchmarked on molten-salt and diverse aqueous bubble datasets. The best-performing fine-tuned transfer-learning networks achieve an 82% reduction in RMSE relative to the Clift correlation, and is implemented directly in SAM. The noble metal transport capability is developed, including a liquid-wall deposition model and a gas-surface flotation mechanism that transfers insoluble particles entrained by sparging gas to wetted structures. Verification tests and demonstration cases cover the surface deposition, flotation efflux, and flotation shedding. Finally, a new [SpeciesTransport] input structure replaces positional global vectors with selfcontained, order-independent, named species blocks, simplifies the specification of multiphase species and decay chains, and remains fully compatible with existing SAM input files. Together, these developments improve the physical fidelity, verification basis, and usability of SAM for system-level analyses of fissionproduct behavior in MSRs.

Mui, Travis (ORCID:0000000303736470)↗

Liquid transfer demonstration on board Apollo 14 during transearth coast

The transfer of liquid from one container to another in a weightless environment was demonstrated by the crew of Apollo 14. A scale-model liquid-transfer system was used on board the spacecraft during the transearth coast period. The liquid transfer unit consisted of a surface tension baffled tank system containing two baffle designs. Liquid was transferred between tanks with a hand pump operated by the astronaut. The results showed that liquid was efficiently transferred to and from either baffled tank to within two percent of the design value residual liquid without reaching gas ingestion. The liquid-vapor interface in the receiver tank was positioned successfully with the gas located at the vent.

Abdalla, K. L.↗

The stable auroral red arc of October 31 - November 1, 1968 and its interaction with the neutral atmosphere

Satellite observations of electron temperature and the topside electron density structure are used to calculate the red arc according to the thermal conduction model. In this model, energy from the magnetosphere flows in the electron gas along geomagnetic field lines into the ionosphere. This energy heats the ambient F-region electrons sufficiently to excite the oxygen atoms to the O I(1D) level by collisional impact giving rise to the 6300 A emission characteristic of the arc. For the 31 October/1 November 1968 red arc, the calculated emission rate, geographical position, and horizontal extent of the red arc are in agreement with the photometric data obtained by airglow observatories. Almost all of the energy conducted into the red arc is ultimately transferred to the neutral gas through elastic and inelastic collisions. This energy drives a large thermal cell and the circulation extends the influence of the arc thousands of kilometers beyond the region of direct heat input. The calculated neutral gas temperature response to electron heating within the arc is small.

Roble, R. G.↗

Primer vector theory applied to the linear relative-motion equations

Prime vector theory is used in analyzing a set of linear relative-motion equations - the Clohessy-Wiltshire (C/W) equations - to determine the criteria and necessary conditions for an optimal N-impulse trajectory. The analysis develops the analytical criteria for improving a solution by: (1) moving any dependent or independent variable in the initial and/or final orbit, and (2) adding intermediate impulses. If these criteria are violated, the theory establishes a sufficient number of analytical equations. The subsequent satisfaction of these equations will result in the optimal position vectors and times of an N-impulse trajectory. The solution is examined for the specific boundary conditions of: (1) fixed-end conditions, two impulse, and time-open transfer; (2) an orbit-to-orbit transfer; and (3) a generalized renezvous problem.

Jezewski, D.↗

Albedos of homogeneous semi-infinite canopies - Comparison of two-stream analytic and numerical solutions

The albedo of plant canopies is treated as a problem in radiative transfer. Albedos calcualted from an iterative multistream numerical model are compared with those calculated with an analytic two-stream solution. With the assumption of a randomly homogeneous distribution of leaf positions and orientations and isotropic scattering by individual leaves, the single-scattering albedo of the canopy can be found analytically. This single-scattering solution is incorporated into the two-stream solution and used to benchmark the multistream numerical model in the single-scattering limit. Relative errors so established in the multistream model are O(0.3 percent) or less. The two-stream model is also found to be remarkably accurate, with the error in multiply scattered radiation O(5 percent) or less, corresponding to absolute errors in visible albedo of less than 0.001 and near-infrared albedo of less than or equal to 0.01. Thus the two-stream model should be adequate for many purposes, such as climate modeling, provided the assumptions of homogeneous canopy and isotropic scattering are not too unrealistic.

Dickinson, Robert E.↗

Systems autonomy technology: Executive summary and program plan

The National Space Strategy approved by the President and Congress in 1984 sets for NASA a major goal of conducting effective and productive space applications and technology programs which contribute materially toward United States leadership and security. To contribute to this goal, OAST supports the Nation's civil and defense space programs and overall economic growth. OAST objectives are to ensure timely provision of new concepts and advanced technologies, to support both the development of NASA missions in space and the space activities of industry and other organizations, to utilize the strengths of universities in conducting the NASA space research and technology program, and to maintain the NASA centers in positions of strength in critical space technology areas. In line with these objectives, NASA has established a new program in space automation and robotics that will result in the development and transfer and automation technology to increase the capabilities, productivity, and safety of NASA space programs including the Space Station, automated space platforms, lunar bases, Mars missions, and other deep space ventures. The NASA/OAST Automation and Robotics program is divided into two parts. Ames Research Center has the lead role in developing and demonstrating System Autonomy capabilities for space systems that need to make their own decisions and do their own planning. The Jet Propulsion Laboratory has the lead role for Telerobotics (that portion of the program that has a strong human operator component in the control loop and some remote handling requirement in space). This program is intended to be a working document for NASA Headquarters, Program Offices, and implementing Project Management.

Bull, John S↗

Evaluation of telerobotic systems using an instrumented task board

An instrumented task board was developed at NASA Marshall Space Flight Center (MSFC). An overview of the task board design, and current development status is presented. The task board was originally developed to evaluate operator performance using the Protoflight Manipulator Arm (PFMA) at MSFC. The task board evaluates tasks for Orbital Replacement Unit (ORU), fluid connect and transfers, electrical connect/disconnect, bolt running, and other basic tasks. The instrumented task board measures the 3-D forces and torques placed on the board, determines the robot arm's 3-D position relative to the task board using IR optics, and provides the information in real-time. The PFMA joint input signals can also be measured from a breakout box to evaluate the sensitivity or response of the arm operation to control commands. The data processing system provides the capability for post processing of time-history graphics and plots of the PFMA positions, the operator's actions, and the PFMA servo reactions in addition to real-time force/torque data presentation. The instrumented task board's most promising use is developing benchmarks for NASA centers for comparison and evaluation of telerobotic performance.

Carroll, John D.↗

Determination of the in-flight spectral and radiometric characteristics of the Airborne Visible/Infrared Imaging Spectrometer (AVIRIS)

AVIRIS is a science research imaging spectrometer that measures radiance in 224 channels between 400 to 2450 nm in the electromagnetic spectrum. To determine the inflight spectral and radiometric characteristics of AVIRIS a validation and calibration experiment was performed. Five data sets were acquired over a calibration site on the homogeneous playa of Rogers Dry Lake, California, U.S. Surface reflectance, atmospheric optical depths, and atmospheric water vapor measurements were acquired concurrently with the overflights. These in situ measurements were used to constrain the LOWTRAN 7 radiative transfer code to predict the total spectral radiance incident at the AVIRIS aperture. These predicted radiances and the AVIRIS measured radiances were analyzed to validate the inflight characteristics. Inflight spectral channel positions and response functions over the AVIRIS spectral range were derived. Radiometric calibration coefficients were calculated for each channel as well as radiometric accuracy, intraflight stability, and noise equivalent delta radiance.

Green, Robert O.↗

Binaural Simulation Experiments in the NASA Langley Structural Acoustics Loads and Transmission Facility

A location and positioning system was developed and implemented in the anechoic chamber of the Structural Acoustics Loads and Transmission (SALT) facility to accurately determine the coordinates of points in three-dimensional space. Transfer functions were measured between a shaker source at two different panel locations and the vibrational response distributed over the panel surface using a scanning laser vibrometer. The binaural simulation test matrix included test runs for several locations of the measuring microphones, various attitudes of the mannequin, two locations of the shaker excitation and three different shaker inputs including pulse, broadband random, and pseudo-random. Transfer functions, auto spectra, and coherence functions were acquired for the pseudo-random excitation. Time histories were acquired for the pulse and broadband random input to the shaker. The tests were repeated with a reflective surface installed. Binary data files were converted to universal format and archived on compact disk.

Grosveld, Ferdinand W.↗

The Relative Contribution of Interaural Time and Magnitude Cues to Dynamic Sound Localization

This paper presents preliminary data from a study examining the relative contribution of interaural time differences (ITDs) and interaural level differences (ILDs) to the localization of virtual sound sources both with and without head motion. The listeners' task was to estimate the apparent direction and distance of virtual sources (broadband noise) presented over headphones. Stimuli were synthesized from minimum phase representations of nonindividualized directional transfer functions; binaural magnitude spectra were derived from the minimum phase estimates and ITDs were represented as a pure delay. During dynamic conditions, listeners were encouraged to move their heads; the position of the listener's head was tracked and the stimuli were synthesized in real time using a Convolvotron to simulate a stationary external sound source. ILDs and ITDs were either correctly or incorrectly correlated with head motion: (1) both ILDs and ITDs correctly correlated, (2) ILDs correct, ITD fixed at 0 deg azimuth and 0 deg elevation, (3) ITDs correct, ILDs fixed at 0 deg, 0 deg. Similar conditions were run for static conditions except that none of the cues changed with head motion. The data indicated that, compared to static conditions, head movements helped listeners to resolve confusions primarily when ILDs were correctly correlated, although a smaller effect was also seen for correct ITDs. Together with the results for static conditions, the data suggest that localization tends to be dominated by the cue that is most reliable or consistent, when reliability is defined by consistency over time as well as across frequency bands.

Wenzel, Elizabeth M.↗

Equivalent Circuit Modeling for Carbon Nanotube Schottky Barrier Modulation in Polarized Gases

We study the carbon nanotube Schottky barrier at the metallic electrode interface in polarized gases using an equivalent circuit model. The gas-nanotube interaction is often weak and very little charge transfer is expected [l]. This is the case with'oxygen, but the gas-electrode interaction is appreciable and makes the oxygen molecules negatively charged. In the closed circuit condition, screening positive charges appear in the nanotube as well as in the electrode, and the Schottky barrier is modulated due to the resultant electrostatic effects [2]. In the case of ammonia, both the gas-nanotube and gas-electrode interactions are weak, but the Schottky barrier can still be modulated since the molecules are polarized and align in the preferred orientation within the gap between the electrode and nanotube in the open circuit condition (dipole layer formation). In the closed circuit condition, an electric field appears in the gap and strengthens or weakens the preferred dipole alignment reflecting the nanotube Fermi level. The modulation is visible when the nanotube depletion mode is involved, and the required dipole density is as low as 2 x 10(exp 13) dipoles/sq cm, which is quite feasible experimentally,

Yamada, Toshishige↗