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DOE OSTI2025

Diffusion Behavior of Oversized Fission Products in bcc Fe Cladding: A First-Principles Study

Fuel-Cladding Chemical Interaction (FCCI) poses significant challenges in nuclear reactors, where fission products from nuclear fuel interact with Fe-based cladding materials, potentially compromising their structural integrity. This study investigates the diffusion behavior of oversized fission products, Pr, Nd, Ce, and La, within bcc Fe cladding using density functional theory (DFT), nudged elastic band (NEB) method, and self-consistent mean field (SCMF) theory. Our results reveal significant long-range vacancy binding energies, particularly up to the 6th nearest neighbor, with La exhibiting the strongest binding affinity, followed by Nd, Ce, and Pr. The NEB calculations indicate significant high barriers for the dissociation of 1nn vacancy-solute pairs for all fission products. The tracer diffusion coefficients of these fission products was derived in Arrhenius form. The significant trapping effect of vacancies by a very dilute amount of fission products reduces vacancy mobility, leading to an oversaturation of point defects, void nucleation, and swelling. These are critical issues for irradiated cladding materials. The tracer diffusion coefficients indicate that Nd diffuses the fastest, followed by La, Ce, and Pr. This study provides essential insights for developing advanced cladding materials and design strategies to mitigate FCCI, ultimately enhancing nuclear reactor safety and performance.

11 NUCLEAR FUEL CYCLE AND FUEL MATERIALS↗

NASA NTRS1986

The abundance and distribution of water vapor in Jupiter's atmosphere

The atmospheric transmission window between 1800 and 2250 cm(-1) in Jupiter's atmosphere was observed from the Kuiper Airborne Observatory (KAO) and by the infrared spectrometer (IRIS) on Voyager. The vertical distribution of H2O was derived for the 1 to 6 bar portion of Jupiter's troposphere. The spatial variation of H2O was measured using IRIS spectra of the Hot Spots in the North and South Equatorial Belts, the Equatorial Zone, and for an average of the North and South Tropical Zones. The H2O column abundance above the 4 bar level is the same in the zones as in the SEB Hot Spots, about 20 cm-amagat. The NEB Hot Spots are desiccated by a factor of 3 with respect to the rest of Jupiter. For an average between -40 to 40 deg latitude, the H2O mole fraction, qH2O, is saturated for P less than 2 bars, qH2O = 4x10 to the -6 in the 2 to 4 bar range and it increases to 3x10 to the -5 at 6 bars. A similar vertical profile applies to the spatially resolved zone and belt spectra, except that H2O falls off more rapidly at P less than 4 bars in the NEB Hot Spots. The massive H2O cloud at 5 bars, T = 273 K, proposed in solar composition models, is inconsistent with the observations. Instead, a thin H2O ice cloud would form at 2 bars, T = 200 K. The O/H ratio in Jupiter, inferred from H2O measurements in both belts and zones at 6 bars, is depleted by a factor of 50 with respect to the Sun. The implications for the origin of Jupiter of globally depleted O/H, but enhanced C/H and N/H, are discussed.

Bjoraker, Gordon L.↗

NASA NTRS1993

Tropospheric gas composition and cloud structure of the Jovian North Equatorial Belt

Voyager IRIS observations of the NEB reveal longitudinal variability of 5-micron brightness temperatures of order 100 C. An anisotropic multiple scattering radiative transfer model is used to calculate synthetic spectra for comparison with the IRIS observations. Mie theory is used to model the spectral dependence of cloud extinction from 180 to 2300/cm. Cloud base locations within the model vary with assumed gas abundances according to thermochemical equilibrium. It is found that spatial variations in the abundance profiles of the condensible species, parahydrogen profiles and cloud optical depths can be used as tracers of the local and large-scale dynamics. The variation of cloud opacity is strongly correlated with the variation of relative humidity, which suggests that dynamic depletion of water vapor above the cloud forming level is the most plausible model to explain the spatial variation in the water profile within the NEB.

Carlson, Barbara E.↗

NASA NTRS1994

A change of upper cloud structure in Jupiter's South Equatorial Belt during the 1989-1990 event

We have analyzed two data sets of Jupiter's limb darkening taken before (March 1990) and after (March 1991) a South Equatorial Belt (SEB) disturbance. The vertical aerosol structure has been determined for the SEB, the Equatorial Zone (EZ), and the North Equatorial Belt (NEB). We find that all regions can be well represented with a two-cloud layer model, with slightly higher NH3-cloud top altitude in the EZ than in the two belts. The cloud single-scattering albedos tilda-omega(sub cl) (determined within plus or minus 0.003) show little difference in the EZ (from 0.9956 to 0.9952) and the NEB (from 0.9925 to 0.9926) during a 1-year period, while a relatively larger decrease is found in the SEB from 0.9975 to 0.9957, indicating the recovery of the belt through the disturbance. The NH3-cloud top altitude in the SEB shows the most prominent change, lower in 1990 and higher in 1991. We suggest that the brightening and the darkening of the SEB may originate not only from the changes of tilda-omega(sub cl) but also from changes of the ammonia condensation level in the atmosphere, probably due to a decrease of the tropospheric temperature and/or an increase of the ammonia vapor.

Satoh, Takehiko↗

NASA NTRS2017

Atmospheric Waves and Dynamics Beneath Jupiters Clouds from Radio Wavelength Observations

We observed Jupiter at wavelengths near 2 cm with the Karl G. Jansky Very Large Array (VLA) in February 2015. These frequencies are mostly sensitive to variations in ammonia abundance and probe between approx. 0.5- 2.0 bars of pressure in Jupiters atmosphere; within and below the visible cloud deck which has its base near 0.7 bars. The resultant observed data were projected into a cylindrical map of the planet with spatial resolution of approx. 1500 km at the equator. We have examined the data for atmospheric waves and observed a prominent bright belt of radio hotspot features near 10 N, likely connected to the same equatorial wave associated with the 5-m hotspots. We conducted a passive tracer power spectral wave analysis for the entire map and latitude regions corresponding to eastward and westward jets and compare our results to previous studies. The power spectra analysis revealed that the atmosphere sampled in our observation (excluding the NEB region) is in a 2-D turbulent regime and its dynamics are predominately governed by the shallow water equations. The Great Red Spot (GRS) is also very prominent and has a noticeable meridional asymmetry and we compare it, and nearby storms, with optical images. We find that the meridional radio profile has a global north-south hemisphere distinction and find correlations of it to optical intensity banding and to shear zones of the zonal wind profile over select regions of latitude. Amateur optical images taken before and after our observation complemented the radio wave- length map to investigate dynamics of the equatorial region in Jupiters atmosphere. We find that two radio hotspots at 2 cm are well correlated with optical plumes in the NEB, additionally revealing they are not the same 5 m hotspot features correlated with optical dark patches between adjacent plumes. This analysis exploits the VLAs upgraded sensitivity and explores the opportunities now possible when studying gas giants, especially atmospheric dynamics of layers beneath upper level clouds.

radio observations↗

NASA NTRS2017

Jupiters North Equatorial Belt Expansion and Thermal Wave Activity Ahead of Junos Arrival.

The dark colors of Jupiter's North Equatorial Belt (NEB, 7-17degN) appeared to expand northward into the neighboring one in 2015, consistent with a 35 year cycle. Inversions of thermal-IR imaging from the Very Large Telescope revealed a moderate warming and reduction of aerosol opacity at the cloud tops at 17-20degN, suggesting subsidence and drying in the expanded sector. Two new thermal waves were identified during this period: (i) an upper tropospheric thermal wave (wave number 16-17, amplitude 2.5 K at 170 mbar) in the mid-NEB that was anticorrelated with haze reflectivity; and (ii) a stratospheric wave (wave number 13-14, amplitude 7.3 K at 5 mbar) at 20-30degN. Both were quasi-stationary, confined to regions of eastward zonal flow, and are morphologically similar to waves observed during previous expansion events.

Jupiter↗

NASA NTRS2020

Development of a Display Tool to Quality Control Weather Balloon Data for Space Launch Vehicles Using Python

Continuous atmospheric data analysis is an important factor for space launch vehicle design and operations. The balloon quality control tool was developed by NASA’s Marshall Space Flight Center (MSFC) Natural Environments Branch (NEB) for monitoring quality control processes and verifying the automated flags created on the balloon data sets analyzed. The data sets currently analyzed are comprised of high-resolution and low-resolution balloon data from NASA Kennedy Space Center (KSC), co-located on the United States Air Force’s Eastern range (ER) at the Cape Canaveral Air Force Station. The NEB was tasked to perform a quality assessment of these data sets and needed a tool to confirm the quality control (QC) flags produced from an automated process and add additional QC flags if necessary. This Graphical User Interface (GUI) was developed to visualize all of the data from these balloon sets, display any flags from the automated QC process, and add additional flags to variables if necessary. The GUI was developed in Python 3.6 utilizing different packages available such as pandas for data analysis and manipulation, NumPy for high-performance multidimensional array and tools to compute with and manipulate arrays, Matplotlib for plotting data and Tkinter to build the GUI.

Jessica K Headley↗

NASA NTRS2020

Development of a Display Tool to Quality Control Weather Balloon Data for Space Launch Vehicles

Jessica K Headley↗

DOE OSTI2025

GPR_calculator: An on-the-fly surrogate model to accelerate massive nudged elastic band calculations

We present GPR_calculator, a package based on Python and C++ programming languages to build an on-the-fly surrogate model using Gaussian Process Regression (GPR) to approximate computationally expensive electronic structure calculations. The key idea is to dynamically train a GPR model during the simulation that can accurately predict energies and forces with uncertainty quantification. When the uncertainty is high, the costly electronic structure calculation is performed to obtain the ground truth data, which is then used to update the GPR model. To illustrate the effectiveness of GPR_calculator, we demonstrate its application in Nudged Elastic Band (NEB) simulations of surface diffusion and reactions, achieving 3-10 times acceleration compared to pure ab initio calculations. The source code is available at https://github.com/MaterSim/GPR_calculator.

Gaussian process regression↗

DOE OSTI2024

Evaluating Material Design Principles for Calcium-Ion Mobility in Intercalation Cathodes

Multivalent-ion batteries offer an alternative to Li-based technologies, with the potential for greater sustainability, improved safety, and higher energy density, primarily due to their rechargeable system featuring a passivating metal anode. Although a system based on the Ca 2+ /Ca couple is particularly attractive given the low electrochemical plating potential of Ca 2+ , the remaining challenge for a viable rechargeable Ca battery is to identify Ca cathodes with fast ion transport. In this work, a high-throughput computational pipeline is adapted to (1) discover novel Ca cathodes in a largely unexplored space of empty intercalation hosts and (2) develop material design rules for Ca-ion mobility. One candidate from the screening, W 2 O 3 (PO 4 ) 2 , is confirmed to have a low Nudged Elastic Band (NEB) barrier of 168 meV within a one-dimensional (1D) ion percolation topology. This candidate is subsequently synthesized and electrochemically tested, achieving reversible Ca cycling with a capacity of 25 mA h/g. To further accelerate the screening for promising Ca intercalation electrodes, machine learning (ML) Random Forest (RF) and Extreme Gradient Boosting (XGB) classification models are created with local environment descriptors based on a large, structurally and chemically diverse dataset of minimum energy pathways, spanning over 5,000 density functional theory (DFT) site energy calculations. Accuracies of 92% are achieved, material design metrics are quantified, ML force-fields are leveraged in an accelerated iteration of the screening, and a total of 27 novel Ca cathode materials are highlighted for further investigation.

25 ENERGY STORAGE↗

DOE OSTI2025

Accelerating Instanton Theory with the Line Integral Nudged Elastic Band Method and Gaussian Process Regression

Quantum tunneling plays a fundamental role in many chemical reactions, particularly proton transfer processes. Ring polymer instanton theory offers a practical framework for computing tunneling rates in complex molecular systems. However, applying the ring polymer instanton method with a potential energy surface generated on-the-fly using electronic structure calculations can be computationally demanding. Here, in this work, we present a new efficient implementation of the ring polymer instanton method by combining the Line Integral Nudged Elastic Band (LI-NEB) approach with Gaussian Process Regression (GPR). We benchmarked this method on prototypical ground-state proton transfer systems, including the benchmark gas-phase hydrogen abstraction reaction H + CH 4 → H 2 + CH 3 , malonaldehyde, and Z-3-amino-propenal (aminopropenal). Our results show that this approach is an order of magnitude faster than traditional instanton algorithms while maintaining excellent agreement with their tunneling rates. This development opens the door to studying proton transfer in larger systems with improved efficiency.

chemical physics↗

DOE OSTI2025

Energy Barriers for H 2 Uptake and Release by Defects in Boron Nitride

Density functional theory simulations (DFT) have been used in combination with the climbing image nudged elastic band method (CI-NEB) to determine the energy barriers required to dissociate H 2 at four types of h-BN defects and evaluate the potential for reacted H species to hop to adjacent available sites. The defects were selected based on previous work in which ab initio thermodynamics was used to identify specific defects with optimal thermodynamics for reversible H 2 storage, that is, the defects would dissociate molecular H 2 while not binding H species too strongly so that hydrogen release is favorable. The four defects investigated are the N and B monovacancies, which only offer either B or N defective sites respectively, as well as larger cluster vacancy defects named 3V(1B2N) and hexagonal 6V(3B3N), which present a mixture of B and N defect sites available for H binding. While homogeneous H 2 dissociation by B and N monovacancies have energy barriers larger than 0.4 eV, we found that mixed BN terminated defects have energy barrier lower than 0.4 eV for H 2 dissociation. In particular, H 2 dissociation by the hexagonal 6V(3B3N) defect, exclusively made of Frustrated Lewis Pairs (FLPs), is almost barrierless. The energy barrier for subsequent H hopping to available adjacent B or N sites of the defect were also calculated. It was found that the hopping of H species generally involves high energy barriers ranging from 0.26 eV to 2.57 eV. In conclusion, this work completes previous thermodynamic theoretical investigations and provides a more comprehensive picture of H 2 reaction with defective h-BN for potential H 2 storage and recovery.

Sassi, Michel J. [Pacific Northwest National Labor↗

DOE OSTI2025

Phosphoproteomics Modifications in Women with Rheumatoid Arthritis─Application of Web-Based Software to Enhance Data Visualization

Individuals with rheumatoid arthritis (RA) are at increased risk of functional disability, cardiovascular disease, and obesity, all of which are influenced by dysregulated skeletal muscle. Here, this pilot study aims to identify phosphoproteomics changes in RA skeletal muscle and visualize modifications through development of a web-based app designed to promote user-friendly data interpretation and visualization. NanoLC–MS/MS analysis was performed on vastus lateralis biopsies from three women with RA and matched healthy controls. Differential analysis was performed using the Limma R package. Kinase substrate enrichment analysis (KSEA) predicted changes in kinase activity. RA muscle displayed 35 upregulated and 60 downregulated phosphosites, including the cytoskeletal proteins TTN (Ser33201, Ser33013, Ser20925), NEB (Ser2219, Thr254, Ser33013, Ser20925), FLNA (Ser1459), and LASP1 (Ser146). Compared to healthy controls, KSEA predicted decreased activity of several kinases in RA muscle, including PRKACA and CDKs. All such changes were visualized by use of our web-based app. Overall, phosphoproteome analysis reveals signaling alterations in RA skeletal muscle linked to cytoskeletal proteins, representing candidate disease biomarkers; these modifications can be explored through use of our web-based software.

phosphoproteomics↗

DOE OSTI2025

First-principles investigation of the resistive switching energetics in monolayer MoS 2 : insights into metal diffusion and adsorption

A deeper understanding of resistive switching (RS) in 2D materials is essential for advancing neuromorphic computing. The Dissociation-Diffusion-Adsorption (DDA) model offers a useful framework for probing RS mechanisms in non-volatile memory (NVM) and in-memory computing. We have employed first-principles density functional theory (DFT) to explore dissociation, diffusion, and adsorption phenomena within the DDA model, focusing on the interactions between exemplary metal atoms (Au, Ag, Cu) and monolayer MoS 2 . Nudged elastic band (NEB) calculations evaluated diffusion barriers in pristine and sulfur-vacancy MoS 2 . Charged systems were modeled to assess the impact of applied bias on migration pathways. We also examined metal dissociation from bulk electrodes and adsorption at S vacancies. Ag/MoS 2 shows the lowest dissociation barrier (~0.034 eV), while Au and Cu exhibit similar values (~0.32 eV). These insights highlight Ag as a promising candidate for low-energy RS applications and provide guidance for optimizing switching efficiency in 2D memory devices.

Atomistic models↗

DOE OSTI2025

Hydrogen and deuterium tunneling in niobium

We use density functional methods to identify the atomic configurations of H and D atoms trapped by O impurities embedded in bulk Nb. The O atoms are located at the octahedral position in the Nb body-centered cubic (BCC) lattice, and H (D) atoms tunnel between two degenerate tetrahedral sites separated by a mirror plane. Using nudged elastic band (NEB) methods, we calculate the double-well potential for O-H and O-D impurities and the wave functions and tunnel splittings for H and D atoms. Our results agree with those obtained from analysis of heat capacity and neutron scattering measurements on Nb with low concentrations of O-H and O-D.

density functional theory↗

NASA NTRS1974

Spatial variations in the Jovian 20-micrometer flux

The 17-28 micron brightness temperature of the center of the disk of Jupiter is 136 plus or minus 4 K. Model calculations yield an effective temperature of 142 plus or minus 4 K at the center of the disk for a helium to hydrogen ratio He/H2 of 0. This corresponds to an effective temperature of the entire disk of 136 plus or minus 5 K. The NEB, SEB, and STeB are shown to emit an excess flux at 20 microns when compared to the neighboring zones. The hot belts were grey in color at the time of the observations and were the source of excess 5-micron flux as well (Keay et al. 1973). The relationships between 5- and 20-micron flux excesses and the cloud structures are discussed.

Murphy, R. E.↗

NASA NTRS1982

The tropospheric gas composition of Jupiter's north equatorial belt (NH3, PH3, CH3D, GeH4, H2O) and the Jovian D/H isotropic ratio

The gas composition of the troposphere of Jupiter in the clearest regions of the North Equatorial Belt (NEB) was derived from the Voyager 1 IRIS data. The infrared spectrum for this homogeneous cloud free region was modeled to infer altitude profiles for NH3, PH3, GeH4 and H2O. The Profiles for NH3 and PH3 were found to be depleted in the upper troposphere but otherwise in agreement with their solar values at the 1 bar level. The mole fraction for CH3D was determined to be 3.5(+1.0 or -1.3) x 10 to the minus 7th power. The GeH4 mole fraction of 7+ or -2 x 10 to the minus 10th power at the 2 to 3 bar level is a factor of 10 lower than the solar value. The H2O mole fraction is approximately 1 x 0.00001 at the 2.5 bar level and is increasing to approximately 3 x 0.00001 at 4 bars where it is a factor of 30 lower than solar. Using IRIS infrared values for the mole fractions of CH3D and CH4 a value of D/H = 3.6(+1.0 or -1.4)x 0.00001 is derived. Assuming this Jovian D/H ratio is representative of the protosolar nebula, and correcting for chemical galactic evolution, yields a value of 5.5 - 9.0 x 0.00001 for the primordial D/H ratio and an upper limit of 1.8 to 2.4 x 10 to the minus 31st power cu cm for the present day baryon density.

Kunde, V.↗

NASA NTRS1992

The abundance and distribution of water vapor in the Jovian troposphere as inferred from Voyager IRIS observations

The Voyager IRIS spectra of the Jovian North Equatorial Belt (NEB) hot spots are reanalyzed using a radiative transfer model which includes the full effects of anisotropic multiple scattering by clouds. The atmospheric model includes the three thermochemically predicted cloud layers, NH3, NH4SH, and H2O. Spectrally dependent cloud extinction is modeled using Mie theory and the refractive indices of NH3 ice, NH4SH ice, water, and H2O ice. The upper tropospheric temperature profile, gas abundances, height-dependent parahydrogen profile, and vertical distribution of NH3 cloud opacity are retrieved from an analysis of the far-infrared (180-1200/cm) IRIS observations. With these properties constrained, the 5-micron (1800-2300/cm) observations are analyzed to determine the atmospheric and cloud structure of the deeper atmosphere (P of greater than 1.5 bars). The results show that the abundance of water is at least 1.5 times solar with 2 times solar (0.00276 mixing ratio relative to H2) providing the best-fit to the Voyager IRIS hot spot observations.

Carlson, Barbara E.↗