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DOE OSTI2025

Two-dimensional ring polymer molecular dynamics determination of the MnO + + H 2 /D 2 reaction rates on a Δ-machine learned potential energy surface

In this work, we investigate the impact of nuclear quantum effects in the kinetics of the MnO + + H 2 reaction, a prototypical system for gas-phase H 2 activation by transition metal oxide ions. The DFT based potential energy surfaces (PESs) for the lowest-lying quintet and septet spin states reported in our previous work are improved by 2953 newly calculated CCSD(T)/AVDZ points using a delta-machine learning (Δ-ML) method. To examine nuclear quantum effects, the rate coefficients are computed using ring-polymer molecular dynamics (RPMD). Due to the mechanistic complexity of the reaction, two reaction coordinates are necessary to map out the free-energy surface and an extended RPMD rate theory is developed. The calculated RPMD rate coefficients on the new PES are in better agreement with experimental data. The calculated kinetic isotope effects (KIEs) range from 1.6 to 1.8, also in good agreement with the experimental values. Additionally, the converged RPMD rate coefficients are 2.3 to 3.1 times higher than their classical counterparts across the studied temperature range, suggesting the presence of moderate nuclear quantum effects in this reaction.

Liu, Yang [University of New Mexico, Albuquerque, ↗

DOE OSTI2024

Towards the Development of Molten Salt Reactor Multiphysics Modeling Capabilities: Depletion, Thermochemistry, Reactor Dynamics, and Species Tracking

This report documents the simulation and modeling work performed under the Nuclear Energy Advanced Modeling and Simulation (NEAMS) program, utilizing the tools and codes developed under the program. The focus in this Fiscal Year (FY) is on the depletion, thermochemistry, reactor dynamics, and species transport in MSRs. The fission products travelling in the entire primary loop is unique in MSRs. There are many physical/chemical mechanisms that can significantly affect the fission products concentration in the fuel salt, e.g., diffusion into gas bubbles, diffusion in the core moderators, deposition on the surface of structures/pipes, etc. The fission product concentration in the fuel salt can potentially affect the neutronics, system dynamics, chemical potentials, etc., so accurately predicting the fission products distribution in the primary loop is important. Under the main objective, different activities are pursued to assess the NEAMS tools applicability for a variety of areas on species transport, including the depletion analyses using Griffin (fission product source), the redox potential assessment at different depletion points, the assessment of xenon transport effect on the neutronics and reactor dynamics, a survey of correlations for calculating the mass transfer coefficient of different fission products, etc.

22 GENERAL STUDIES OF NUCLEAR REACTORS↗

DOE OSTI2026

CO 2 Sorption in Moisture Swing Anion Exchange Resins for Direct Air Capture: Experimental Isotherm Determination and Modeling

Moisture swing (MS) sorption is a promising direct air capture (DAC) technology to achieve negative CO 2 emissions and counter global warming. Here, in this study, MS CO 2 sorption in a model MS sorbent, IRA900, was investigated. IRA900 is a macroporous commercial strong-base anion exchange resin (AER) with quaternary ammonium functional groups. A rigorous CO 2 desorption process was developed to desorb all CO 2 from the sample and obtain CO 2 sorption isotherms as a function of relative humidity, CO 2 partial pressure, and temperature. CO 2 sorption increased with decreasing relative humidity, decreasing temperature, and increasing CO 2 partial pressure. Remarkably, the total CO 2 uptake from the sorption isotherms matched the ion exchange capacity (IEC) of the material, suggesting a stoichiometry of one CO 2 molecule reacting per active site. An isotherm model for CO 2 sorption starting with empty sorption sites (i.e., with the AER in the OH – form) described the experimental data well, supporting the hypothesis that the bicarbonate-loaded AER fully unloaded to the OH – state following rigorous CO 2 desorption. CO 2 sorption kinetics were studied, and carbon diffusion coefficients were estimated as a function of %RH and CO 2 partial pressure. Overall, this study provides a roadmap for the systematic evaluation of MS CO 2 DAC materials.

32 ENERGY CONSERVATION, CONSUMPTION, AND UTILIZATI↗

NASA NTRS2018

Evaluation of SMAP Downscaled Brightness Temperature Using SMAPEx-4/5 Airborne Observations

The Soil Moisture Active and Passive (SMAP) mission, launched by the National Aeronautics and Space Administration (NASA) on 31st January 2015, was designed to provide global soil moisture every 2 to 3 days at 9 km resolution by downscaling SMAP passive microwave observations obtained at 36 km resolution using active microwave observations at 3 km resolution, and then retrieving soil moisture from the resulting 9 km brightness temperature product. This study evaluated the SMAP Active/Passive (AP) downscaling algorithm together with other resolution enhancement techniques. Airborne passive microwave observations acquired at 1 km resolution over the Murrumbidgee River catchment in south-eastern Australia during the fourth and fifth Soil Moisture Active Passive Experiments (SMAPEx-4/5) were used as reference data. The SMAPEx-4/5 data were collected in May and September 2015, respectively, and aggregated to 9 km for direct comparison with a number of available resolution-enhanced brightness temperature estimates. The results show that the SMAP AP downscaled brightness temperature had a correlation coefficient (R) of 0.84 and Root-Mean-Squared Error (RMSE) of ~10 K, while SMAP Enhanced, Nearest Neighbour, Weighted Average, and the Smoothing Filter-based Modulation (SFIM) brightness temperature estimates had somewhat better performance (RMSEs of ~7 K and an R exceeding 0.9). Although the SFIM had the lowest unbiased RMSE of ~6 K, the effect of cloud cover on Ka-band observations limits data availability.

downscaled brightness temperature↗

NASA NTRSDate not supplied

Fluidic Fence Flow Control on A 30° Swept Wing in Compressible Freestreams

A 30° swept wing with a NACA 64(3)-618 airfoil cross-section was evaluated in four different freestream conditions with Mach numbers increasing from 0.05 to 0.7 using computational fluid dynamics simulations. Active flow control (AFC) through a streamwise row of vortex generating jets was applied at 70% span, blowing inboard to obstruct the development of spanwise flow and increase lift outboard of the control location. The effectiveness of the AFC was evaluated at α = 5° and 10° as freestream Mach number increased and the AFC mass flow coefficient was held constant. Increases to lift coefficient were reduced at higher Mach numbers, but the ratio of change in lift coefficient and the AFC momentum coefficient remained roughly constant. The fluidic fence caused decreased pressure coefficients on the outboard wing sections, but this region of decreased pressure coefficient moved aft on the chord with increasing Mach number. Mach 0.7 is higher than the critical Mach number of the wing and produced interesting interplay with the AFC, as the suction surface shock moved forward on the inboard wing section but moved aft on the outboard wing section.

Evan J McFadden↗

NASA NTRSDate not supplied

Fluidic Fence Flow Control on A 30° Swept Wing in Compressible Freestreams

Evan J McFadden↗

DOE OSTI2026

3D Deep Learning Joint Inversion of Active Seismic Full Waveform and Passive Seismic Traveltime Data for Reservoir Imaging and Uncertainty Quantification

Here, we present deep learning (DL) networks for three-dimensional (3D) joint inversion of active seismic full waveform and passive seismic traveltime data to image reservoirs and their properties and quantify imaging uncertainties. Active seismic full-waveform data can provide high-resolution monitoring images but are collected only intermittently because of their high acquisition cost. In contrast, passive seismic data can be gathered at relatively low cost between regular active surveys, although their imaging quality can be compromised by factors such as low signal-to-noise ratios and limited ray coverage of the target. Although these datasets are routinely acquired together at CO 2 storage sites, their combined inversion within a 3D DL framework has not been previously demonstrated. To our knowledge, this is the first study to address this gap, combining the strength of both data types. For efficient data storage and DL training with large 3D seismic datasets, we use a 3D data matrix in which a random number of passive seismic traveltime data are stored as parabolic envelopes using one-hot encoding and a 3D full-waveform data matrix in which multiple shot gathers are summed. Two network architectures are evaluated: a single-encoder U-Net for single-data type inversion and a dual-encoder U-Net for joint inversion of active and passive seismic data. We also evaluate the single-encoder U-Net for joint inversion by concatenating full-waveform data and traveltime data. We propose a systematic approach for selecting an optimal dropout rate that balances regularization during training and Monte Carlo dropout-based uncertainty quantification during prediction by examining the correlation coefficient between standard deviation and prediction error, along with the training misfit, across a range of dropout rates. 3D DL inversion experiments include five different network configurations, with evaluations under ideal, noisy and dropout-enabled conditions. Both model and data uncertainties are assessed, as well as their combined effects. Across all conditions, the networks consistently predict accurate CO 2 saturation models with low prediction errors, such as a structural similarity index of 0.993 and CO 2 difference of 1.1%. Uncertainty estimates show strong spatial correlation with prediction errors, confirming the effectiveness of the proposed dropout selection approach. The results demonstrate that our DL approach, utilizing compact data representations and appropriate uncertainty quantification, yields accurate subsurface images under various inversion conditions and provides valuable insights into the reliability of predictions.

Um, Evan Schankee [Lawrence Berkeley National Labo↗

DOE OSTI2025

MELCOR Deposition Models Applied to Noble Metals

Noble metals are chemically inert elements that form particles that can circulate around the fuel loop of a liquid-fueled molten salt reactor (LF-MSR). Due to their health-hazardous abilities, it is important to track these elements and to understand their contributions to source term during a reaction, particularly for Te as it decays into iodine. This report describes three solid deposition models that were implemented into the MELCOR reactor modeling code. The models that were implemented were Dittus-Boelter for turbulent fluid deposition, Talbot thermophoretic transport equation and Richardson-Zaki gravitational deposition. These closures were used to calculate the mass transfer coefficient and was compared to those reported for the Molten Salt Reactor Experiment (MSRE). The impacts of salt, operation and particle parameters on how they affect solid deposition are described, and found that solid deposition is strongly dependent on salt flow and viscosity, as well as particle diffusion rate and size. The conclusions form the basis for activities to be carried out in FY26 and for pursuit of future activities.

22 GENERAL STUDIES OF NUCLEAR REACTORS↗

NASA NTRS1980

Effect of cervicolabyrinthine impulsation on the spinal reflex apparatus

In view of the fact that the convergence effect of vestibular impulsation may both stimulate and inhibit intra and intersystemic coordination of physiological processes, an attempt was made to define the physiological effect on the spinal reflex apparatus of the convergence of cervicolabyrinthine impulsation on a model of the unconditioned motor reflex as a mechanism of the common final pathway conditioning the formation and realization of a focused beneficial result of human motor activities. More than 100 persons subjected to rolling effect and angular acceleration during complexly coordinated muscular loading were divided according to typical variants of the functional structure of the patella reflex in an experiment requiring 30 rapid counterclockwise head revolutions at 2/sec with synchronous recording of a 20 item series of patella reflex acts. A knee jerk coefficient was used in calculations. In 85 percent of the cases 2 patellar reflexograms show typical braking and release of knee reflex and 1 shows an extreme local variant. The diagnostic and prognostic value of these tests is suggested for determining adaptive possibilities of functional systems in respect to acceleration and proprioceptive stimuli.

Yarotskiy, A. I.↗

NASA NTRS1994

Dynamic analysis of a magnetic bearing system with flux control

Using measured values of two-dimensional forces in a magnetic actuator, equations of motion for an active magnetic bearing are presented. The presence of geometric coupling between coordinate directions causes the equations of motion to be nonlinear. Two methods are used to examine the unbalance response of the system: simulation by direct integration in time; and determination of approximate steady state solutions by harmonic balance. For relatively large values of the derivative control coefficient, the system behaves in an essentially linear manner, but for lower values of this parameter, or for higher values of the coupling coefficient, the response shows a split of amplitudes in the two principal directions. This bifurcation is sensitive to initial conditions. The harmonic balance solution shows that the separation of amplitudes actually corresponds to a change in stability of multiple coexisting solutions.

Knight, Josiah↗

NASA NTRS1990

Properties of insulator interfaces with p-HgCdTe

Heat treatment at 70 C of low carrier concentration p-type HgCdTe samples (p sub o = 8 x 10 exp 14/cm) generates an inverted surface layer. A two day anneal process below 95 C did not affect the Hall coefficient, whereas an almost complete recovery was obtained by annealing at 120 C. While bulk electron mobility, obtained from PEM data, remained high (about 9 x 10 exp 4 sq cm/V s at 77 K), surface mobility is lower by more than an order of magnitude. Surface recombination velocity indicates a continuous improvement with increased temperature, and the activation energy remains equal to the vacancies energy level. The proposed mechanism is that of positive changes in the sulfide migrating towards the interface and generating an image inversion layer.

Schacham, Samuel E.↗

NASA NTRS1999

Monitoring Global Geophysical Fluids by Space Geodesy

Since its establishment on 1/1/1998 by the International Earth Rotation Service, the Coordinating Center for Monitoring Global Geophysical Fluids (MGGF) and its seven Special Bureaus have engaged in an effort to support and facilitate the understanding of the geophysical fluids in global geodynamics research. Mass transports in the atmosphere-hydrosphere-solid Earth-core system (the "global geophysical fluids") will cause the following geodynamic effects on a broad time scale: (1) variations in the solid Earth's rotation (in length-of-day and polar motion/nutation) via the conservation of angular momentum and effected by torques at the fluid-solid Earth interface; (2) changes in the global gravitational field according to Newton's gravitational law; and (3) motion in the center of mass of the solid Earth relative to that of the whole Earth ("geocenter") via the conservation of linear momentum. These minute signals have become observable by space geodetic techniques, primarily VLBI, SLR, GPS, and DORIS, with ever increasing precision/accuracy and temporal/spatial resolution. Each of the seven Special Bureaus within MGGF is responsible for calculations related to a specific Earth component or aspect -- Atmosphere, Ocean, Hydrology, Ocean Tides, Mantle, Core, and Gravity/Geocenter. Angular momenta and torques, gravitational coefficients, and geocenter shift will be computed for geophysical fluids based on global observational data, and from state-of-the-art models, some of which assimilate such data. The computed quantities, algorithm and data formats are standardized. The results are archived and made available to the scientific research community. This paper reports the status of the MGGF activities and current results.

Chao, Benjamin F.↗

NASA NTRS1994

Global Dipole Moment Function for the X1 Sigma+ Ground State of CO

We have studied the dipole moment function (DMF) for the X(sup 1)Sigma(sup +) state of CO as a function of the completeness of the one- and n-particle treatments. Our best DMF is obtained using an augmented correlation-consistent quadruple-zeta basis set with external correlation included using the averaged-coupled-pair functional (ACPF) approach from a complete-active-space self-consistent-field zeroth-order reference. The DMF evaluated using the finite-field approach is in far better agreement with the experimentally deduced DMF than all previous theoretical determinations, but systematic differences still remain in the DMF at larger internuclear distances that give rise to significant discrepancies between the theoretical and experimental Einstein coefficients for transitions involving vibrational quantum numbers above about Upsilon=15.

Langhoff, Stephen R.↗

NASA NTRS2002

Modelling the effect of diffuse light on canopy photosynthesis in controlled environments

A layered canopy model was used to analyze the effects of diffuse light on canopy gross photosynthesis in controlled environment plant growth chambers, where, in contrast to the field, highly diffuse light can occur at high irradiance. The model suggests that high diffuse light fractions (approximately 0.7) and irradiance (1400 micromoles m-2 s-1) may enhance crop life-cycle canopy gross photosynthesis for hydroponic wheat by about 20% compared to direct light at the same irradiance. Our simulations suggest that high accuracy is not needed in specifying diffuse light fractions in chambers between approximately 0.7 and 1, because simulated photosynthesis for closed canopies plateau in this range. We also examined the effect of leaf angle distribution on canopy photosynthesis under growth chamber conditions, as these distributions determine canopy extinction coefficients for direct and diffuse light. We show that the spherical leaf angle distribution is not suitable for modeling photosynthesis of planophile canopies (e.g., soybean and peanut) in growth chambers. Also, the absorption of the light reflected from the surface below the canopy should generally be included in model simulations, as the corresponding albedo values in the photosynthetically active range may be quite high in growth chambers (e.g., approximately 0.5). In addition to the modeling implications, our results suggest that diffuse light conditions should be considered when drawing conclusions from experiments in controlled environments.

Non-NASA Center↗

NASA NTRS2012

Effect of Rare Earth Elements (Er, Ho) on Semi-Metallic Materials (ScN) in an Applied Electric Field

The development of materials and fabrication technology for field-controlled spectrally active optics is essential for applications such as membrane optics, filters for LIDARs, windows for sensors, telescopes, spectroscopes, cameras and flat-panel displays. The dopants of rare earth elements, in a host of optical systems, create a number of absorption and emission band structures and can easily be incorporated into many high quality crystalline and amorphous hosts. In wide band-gap semiconductors like ScN, the existing deep levels can capture or emit the mobile charges, and can be ionized with the loss or capture of the carriers which are the fundamental basis of concept for smart optic materials. The band gap shrinkage or splitting with dopants supports the possibility of this concept. In the present work, a semi-metallic material (ScN) was doped with rare earth elements (Er, Ho) and tested under an applied electric field to characterize spectral and refractive index shifts by either Stark or Zeeman Effect. These effects can be verified using the UV-Vis spectroscopy, the Hall Effect measurement and the ellipsometric spectroscopy. The optical band gaps of ScN doped with Er and doped with Ho were experimentally estimated as 2.33eV and 2.24eV ( 0.2eV) respectively. This is less than that of undoped ScN (2.5 0.2eV). The red-shifted absorption onset is a direct evidence for the decrease of band gap energy (Eg), and the broadening of valence band states is attributable to the doping cases. A decrease in refractive index with an applied field was observed as a small shift in absorption coefficient using a variable angle spectroscopic ellipsometer. In the presence of an electric field, mobile carriers are redistributed within the space charge region (SCR) to produce this electro-refractive effect. The shift in refractive index is also affected by the density and location of deep potential wells within the SCR. In addition, the microstructure change was observed by a TEM analysis. These results give an insight for future applications for the field-controlled spectrally active material systems.

Kim, Hyunjung↗

DOE OSTI2025

Understanding the Benefit of Hybrid Electrolytes towards Vanadium Dissolution Suppression and Improved Capacity Retention in Zinc‐Aqueous Batteries Using NaV 3 O 8 Cathodes

Vanadate cathodes used in aqueous Zn-ion batteries with ZnSO 4 are hindered by capacity loss from V dissolution into the electrolyte. However, studies pinpointing the onset of dissolution as a function of electrochemical redox state and quantifying the amount of associated active material are lacking. To prevent dissolution of the NaV 3 O 8 active material, Na + ions are introduced into the electrolyte. Specifically, a hybrid ZnSO 4 + Na 2 SO 4 electrolyte is investigated in concert with NaV 3 O 8 (NVO) cathodes of varied crystallinity to determine the resulting impacts on cathode dissolution and functional electrochemistry. The use of Na + -containing hybrid electrolyte shows no significant change in Zn 2+ diffusion coefficients yet improved capacity retention. Time-resolved quantitative optical emission spectroscopy demonstrates the suppression of V dissolution with the hybrid electrolyte in both pristine and cycled electrodes. Operando synchrotron X-ray diffraction and absorption provide mechanistic insights. Hydrated NVO with wider interplanar spacing exhibits much higher H + /Zn 2+ capacity, while the Na 2 SO 4 mitigates the formation of irreversible side products. Furthermore, this study demonstrates that the use of hybrid electrolytes and control of crystallite size in the parent material can significantly improve electrochemical behavior of layered V-based cathodes in Zn-ion batteries, providing a general strategy toward safe and resilient aqueous battery systems.

36 MATERIALS SCIENCE↗

NASA NTRS1996

Chip-on-Board Technology 1996 Year-end Report (Design, Manufacturing, and Reliability Study)

The major impetus for flight qualifying Chip-On-Board (COB) packaging technology is the shift in emphasis for space missions to smaller, better, and cheaper spacecraft and satellites resulting from the NASA New Millenium initiative and similar requirements in DoD-sponsored programs. The most important benefit that can potentially be derived from miniaturizing spacecraft and satellites is the significant cost saving realizable if a smaller launch vehicle may be employed. Besides the program cost saving, there are several other advantages to building COB-based space hardware. First, once a well-controlled process is established, COB can be low cost compared to standard Multi-Chip Module (MCM) technology. This cost competitiveness is regarded as a result of the generally greater availability and lower cost of Known Good Die (KGD). Coupled with the elimination of the first level of packaging (chip package), compact, high-density circuit boards can be realized with Printed Wiring Boards (PWB) that can now be made with ever-decreasing feature size in line width and via hole. Since the COB packaging technique in this study is based mainly on populating bare dice on a suitable multi-layer laminate substrate which is not hermetically sealed, die coating for protection from the environment is required. In recent years, significant improvements have been made in die coating materials which further enhance the appeal of COB. Hysol epoxies, silicone, parylene and silicon nitride are desirable because of their compatible Thermal Coefficient of Expansion (TCE) and good moisture resistant capability. These die coating materials have all been used in the space and other industries with varying degrees of success. COB technology, specifically siliconnitride coated hardware, has been flown by Lockheed on the Polar satellite. In addition, DARPA has invested a substantial amount of resources on MCM and COB-related activities recently. With COB on the verge of becoming a dominant player in DoD programs, DARPA is increasing its support of the availability of KGDs which will help decrease their cost. Aside from the various major developments and trends in the space and defense industries that are favorable to the acceptance and widespread use of'COB packaging technology, implementing COB can be appealing in other aspects. Since the interconnection interface is usually the weak link in a system, the overall circuit or system reliability may actually be improved because of the elimination of a level of interconnect/packaging at the chip. With COB, mixing packaging technologies is possible. Because some devices are only available in commercial plastic packages, populating a multi-layer laminate substrate with both bare dice and plastic-package parts is inevitable. Another attractive feature of COB is that re-workability is possible if die coating is applied only on the die top. This method allows local replacement of individual dice that were found to be defective instead of replacing an entire board. In terms of thermal management, unpackaged devices offer a shorter thermal resistance path than their packaged counterparts thereby improving thermal sinking and heat removal from the parts.

Le, Binh Q.↗

NASA NTRS2001

Results of the Second SeaWiFS Data Analysis Round Robin, March 2000 (DARR-00)

The accurate determination of upper ocean apparent optical properties (AOPs) is essential for the vicarious calibration of the Sea-viewing Wide Field-of-view Sensor (SeaWiFS) instrument and the validation of the derived data products. To evaluate the importance of data analysis methods upon derived AOP values, the Second Data Analysis Round Robin (DARR-00) activity was planned during the latter half of 1999 and executed during March 2000. The focus of the study was the intercomparison of several standard AOP parameters: (1) the upwelled radiance immediately below the sea surface, L(sub u)(0(-),lambda); (2) the downward irradiance immediately below the sea surface, E(sub d)(0(-),lambda); (3) the diffuse attenuation coefficients from the upwelling radiance and the downward irradiance profiles, L(sub L)(lambda) and K(sub d)(lambda), respectively; (4) the incident solar irradiance immediately above the sea surface, E(sub d)(0(+),lambda); (5) the remote sensing reflectance, R(sub rs)(lambda); (6) the normalized water-leaving radiance, [L(sub W)(lambda)](sub N); (7) the upward irradiance immediately below the sea surface, E(sub u)(0(-)), which is used with the upwelled radiance to derive the nadir Q-factor immediately below the sea surface, Q(sub n)(0(-),lambda); and (8) ancillary parameters like the solar zenith angle, theta, and the total chlorophyll concentration, C(sub Ta), derived from the optical data through statistical algorithms. In the results reported here, different methodologies from three research groups were applied to an identical set of 40 multispectral casts in order to evaluate the degree to which differences in data analysis methods influence AOP estimation, and whether any general improvements can be made. The overall results of DARR-00 are presented in Chapter 1 and the individual methods used by the three groups and their data processors are presented in Chapters 2-4.

Hooker, Stanford B.↗