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DOE OSTI2025

Developing the Science Basis for Understanding Polymer Encapsulant Degradation Mechanisms: DuraMAT 2.0 Final Project Report

Polymeric encapsulants are essential materials in photovoltaic modules, protecting sensitive electronics from the environment while providing mechanical integrity to the multilayered assembly. However, these polymeric materials are susceptible to degradation processes driven by the ingress of environmental species, ultraviolet radiation, thermal stresses, and mechanical loading. In this study, we employ a combined atomistic simulation and accelerated aging experimental approach to study the molecular-scale mechanisms of encapsulant degradation. Classical molecular dynamics simulations quantify the diffusion of environmental and degradation species through the polymer matrix, producing composition-specific diffusion coefficients. Reactive simulations characterize activation energy barriers and reaction rate constants for key chemical pathways. In parallel, thermal-desorption analyses coupled with mass spectrometry monitor the emergence and concentration profiles of degradation products under controlled stressor conditions. By integrating simulation and experiment, we establish quantitative correlations between polymer composition, species diffusivity, and chemical reactivity. We anticipate that these relations and quantitative values could serve as high-fidelity inputs to reaction-diffusion models, enabling physics-informed lifetime predictions and guiding the design of more durable encapsulant materials for solar energy applications.

36 MATERIALS SCIENCE↗

DOE OSTI2021

Coordinatively and Spatially Coconfining High-Loading Atomic Sb in Sulfur-Rich 2D Carbon Matrix for Fast K + Diffusion and Storage

The atomically dispersed materials promise ultrafast redox kinetics for alkali-ion storage. However, their relatively low mass loading limits their application. In this work, well-dispersed Sb atoms with high-loading of 23.3 wt % anchored in sulfur-rich amorphous carbon-coated reduced graphene oxide matrix (SbSA/C) are prepared by a coordinative and spatial coconfinement methodology including freeze-casting the well-dissolved Sb-chelates (Sb-thioglycolate) within graphene oxide suspension and post heating-treatment. The reduced graphene oxide substrate features open two-dimensional spatial framework for loading atomically dispersive Sb species, and the pyrolyzed Sb-chelates would provide not only massive desirable heteroatoms (S, O) for coordinating the Sb atoms but also in situ pyrolytic carbon for further spatially separating those dispersive atoms. The coordinative and spatial coconfinement engineering also endows the SbSA/C composite with atomic-level Sb atoms against migration and agglomeration during electrochemical K-storage cycling. In situ TEM reveals the uniform potassiation behavior of the SbSA/C without obvious volume change; DFT calculation and electrochemical characterization suggest the significantly lower K-ion diffusion energy barrier. Therefore, on the basis of both the active Sb center and the coordinative heteroatom, the SbSA/C electrode delivers high fast-charging capacity, outstanding rate capability and long-lifespan performance in half/full K-ion batteries (e.g., a stable capacity of 331.3 mA h g –1 is maintained over 1100 cycles at 1.0 A g –1 for half-cell).

36 MATERIALS SCIENCE↗

DOE OSTI2025

Evaluating CO 2 -to-formic acid electrocatalysts in different device configurations

We evaluated CO 2 electroreduction differences of three materials in aqueous H-cell, gas diffusion electrode (GDE) half-cell, and full-cell electrolyzer devices. Mass-transport limited catalyst differences in H-cells become more apparent in gas-fed GDE half-cells; however, voltage contributions from device components can mask cathode differences in full-cell devices until high current density.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

DOE OSTI2025

Probing a New Regime of Neutrino Self-Interactions with Astrophysical Neutrinos and the Relativistic Cosmic Neutrino Background

Neutrino self-interactions beyond the standard model have profound implications in astrophysics and cosmology. In this Letter, we study an uncharted scenario in which one of the three neutrino species has a mass smaller than the temperature of the cosmic neutrino background. This results in a relativistic component that significantly broadens the absorption feature on the astrophysical neutrino spectra, in contrast to the sharply peaked absorption expected in the extensively studied scenarios assuming a fully nonrelativistic cosmic neutrino background. By solving the Boltzmann equations for neutrino absorption and regeneration, we demonstrate that this mechanism provides novel sensitivity to sub-keV mediator masses, well below the traditional ∼1–100 MeV range. Future observations of the diffuse supernova neutrino background with Hyper-Kamiokande could probe coupling strengths down to 𝑔 ∼10 −8 , surpassing existing constraints by orders of magnitude. These findings open new directions for discoveries and offer crucial insights into the interplay between neutrinos and the dark sector.

79 ASTRONOMY AND ASTROPHYSICS↗

DOE OSTI2025

Challenges of Vapor Diffusion $Nb_3Sn$ Coating at Fermilab: Minimizing Impurities Using TOF-SIMS

Nb$_3$Sn demonstrates steady advancements nowadays offering reduced power cost in superconducting radio-frequency cavities due to its high critical temperature, quality factor, and achieved accelerating gradient. However, theoretical estimates of its radio-frequency parameters have not been achieved due to several potentially limiting mechanisms: tin spots, patchy regions, defects, thermal impedance, and impurities. While some of these limitations have been intensively studied, impurity analysis in Nb$_3$Sn coatings have received less attention. We report an investigation of impurities in several vapor-diffused Nb$_3$Snn coated samples using time-of-flight secondary ion mass spectroscopy (TOF-SIMS) and show allowable impurity levels in view of superconducting cavity performance. Challenges and lessons learned in maintaining clean Nb$_3$Sn coatings are also discussed.

Tagdulang, N. [Fermilab]↗

DOE OSTI2023

Chemical Mixing Induced by Internal Gravity Waves in Intermediate-mass Stars

Internal gravity waves can cause mixing in the radiative interiors of stars. We study this mixing by introducing tracer particles into 2D hydrodynamic simulations. Following the work of Rogers & McElwaine, we extend our study to different masses (3, 7, and 20 M ⊙ ) and ages (ZAMS, midMS, and TAMS). The diffusion profiles of these models are influenced by various parameters such as the Brunt–Väisälä frequency, density, thermal damping, the geometric effect, and the frequencies of waves contributing to these mixing profiles. We find that the mixing profile changes dramatically across age. In younger stars, we noted that the diffusion coefficient increases toward the surface, whereas in older stars the initial increase in the diffusion profile is followed by a decreasing trend. We also find that mixing is stronger in more massive stars. Hence, future stellar evolution models should include this variation. In order to aid the inclusion of this mixing in 1D stellar evolution models, we determine the dominant waves contributing to these mixing profiles and present a prescription that can be included in 1D models.

79 ASTRONOMY AND ASTROPHYSICS↗

NASA NTRS1977

The clouds of Venus. II - An investigation of the influence of coagulation on the observed droplet size distribution

An approximate numerical technique is used to investigate the influence of coagulation, sedimentation and turbulent motions on the observed droplet size distribution in the upper layers of the Venus clouds. If the cloud mass mixing ratio is less than 0.000001 at 250 K or the eddy diffusivity throughout the cloud is greater than 1,000,000 sq cm per sec, then coagulation is unimportant. In this case, the observed droplet size distribution is the initial size distribution produced by the condensation of the droplets. It is found that all cloud models with droplet formation near the cloud top (e.g., a photochemical model) must produce the observed droplet size distribution by condensation without subsequent modification by coagulation. However, neither meteoritic or surface dust can supply sufficient nucleating particles to account for the observed droplet number density. If the cloud droplets are formed near the cloud bottom, the observed droplet size distribution can be produced solely by the interaction of coagulation and dynamics; all information about the initial size distribution is lost. If droplet formation occurs near the cloud bottom, the lower atmosphere of Venus is oxidizing rather than reducing.

Rossow, W. B.↗

NASA NTRS1979

Distribution of energetic positive ion species above a diffuse midnight aurora

The present paper deals with species-identifying distribution function measurements of auroral primary particles, made during a magnetically quiet presubstorm period above a hydrogen-associated diffuse aurora. Only ions identified as H(+) and He(++) were detected. In the mass spectrum data, the He(++) was not clearly above background. At energies between 2.5 and 12 keV, the He(++)/H(+) intensity ratio had an upper limit of 2 to 4 percent. The same upper limit applies to all other ions, such as He(+) and O(+). Though this would suggest a solar wind source for these ions, an admixture including an appreciable fraction of polar wind protons is not precluded. This situation contrasts sharply with a number of recently reported observations of large intensities of precipitating O(+) ions during magnetic storms, and may be characteristic of undisturbed periods.

Moore, T. E.↗

NASA NTRS1987

On the absence of convective stability in materials preparation on earth

The yield in the production and the performance of electronic and optical solid state devices is frequently limited by nonuniformities in the composition and structure of the underlying crystalline material. The formation of such inhomogeneities can be favored by convective heat and mass transfer during the preparation. Hence, it is often desirable to establish purely diffusive conditions in materials preparation. It has been thought that buoyancy-driven convection can be readily excluded by appropriate orientation of the density gradient with respect to the gravity vector. Such expectations overlook, however, that materials preparation processes are inherently associated with multidimensional density gradients. Hence, it is concluded, there will always be convective contributions to transport in materials processing on earth.

Rosenberger, Franz↗

NASA NTRS1984

Boundary layer effects on particle impaction and capture

The inertial impaction and deposition of small particles on larger bodies with viscous boundary layers are considered theoretically, in a detailed comment on a paper by Menguturk et al. (1983). Topics addressed include cushion effects, the dimensionless groups corresponding to the diameter range (3-6 microns) examined by Menguturk et al. in a numerical example, analogous effects of particle-gas energy and mass exchange in boundary layers, and the combined effects of particle inertia and diffusion. It is argued that the inertial effects can be characterized in terms of a body, boundary-layer, or sublayer Stokes number. In a reply by Menguturk et al., the focus is on the application of the theoretical model to the erosion of blade surfaces in large gas turbines; the Stokes number is found to be of limited practical value in these cases, because the particle motion is not primarily normal to the blade surfaces.

Rosner, D. E.↗

NASA NTRS1993

Laser diagnostics for microgravity droplet studies

Rapid advances have recently been made in numerical simulation of droplet combustion under microgravity conditions, while experimental capabilities remain relatively primitive. Calculations can now provide detailed information on mass and energy transport, complex gas-phase chemistry, multi-component molecular diffusion, surface evaporation and heterogeneous reaction, which provides a clearer picture of both quasi-steady as well as dynamic behavior of droplet combustion. Experiments concerning these phenomena typically result in pictures of the burning droplets, and the data therefrom describe droplet surface regression along with flame and soot shell position. With much more precise, detailed, experimental diagnostics, significant gains could be made on the dynamics and flame structural changes which occur during droplet combustion. Since microgravity experiments become increasingly more expensive as they progress from drop towers and flights to spaceborne experiments, there is a great need to maximize the information content from these experiments. Sophisticated measurements using laser diagnostics on individual droplets and combustion phenomena are now possible. These include measuring flow patterns and temperature fields within droplets, vaporization rates and vaporization enhancement, radical species profiling in flames and gas-phase flow-tagging velocimetry. Although these measurements are sophisticated, they have undergone maturation to the degree where with some development, they are applicable to studies of microgravity droplet combustion. This program beginning in September of 1992, will include a series of measurements in the NASA Learjet, KC-135 and Drop Tower facilities for investigating the range of applicability of these diagnostics while generating and providing fundamental data to ongoing NASA research programs in this area. This program is being conducted in collaboration with other microgravity investigators and is aimed toward supplementing their experimental efforts.

Winter, Michael↗

NASA NTRS1993

Diffusion effects on the helium abundance of the solar transition region and corona

The diffusion of helium in the solar transition region is studied by solving the mass and momentum conservation equations for a hydrogen-helium plasma given a representative temperature profile. Steady state solutions show that two distinct atmospheres may result. In cases where the thermal force on alpha-particles is balanced by the partial pressure gradient force, helium is the dominant coronal species. On the other hand, if it is the frictional force between protons and alpha-particles which balances the thermal force on alpha-particles then hydrogen is the major coronal component. In order to explore which of these solutions are attainable within reasonable time scales, the time-dependent equations are solved, starting from an initial state with a uniform helium abundance of 10 percent. The atmosphere as a whole is close to hydrostatic equilibrium, but due the thermal forces the individual elements are not. This force inbalance leads to a differential flow between species. It is found that this differential flow leads to a significant enhancement of the coronal helium abundance. Even for the relatively shallow temperature gradient used the helium abundance in the lower corona increases to 30 percent over a 24 hr period.

Hansteen, Viggo H.↗

NASA NTRS1958

Theory and Experiments on Supersonic Air-to-Air Ejectors.

A comparison of experiment with theory is made for air ejectors having cylindrical mixing sections and operating under conditions of supersonic primary flow and either mixed or supersonic regimes of mixing. The effect on ejector performance of such parameters as mixer length and cross section, terminating diffuser, primary Mach number, and primary nozzle position is presented in terms of mass flow and pressure ratio.

Fabri, J↗

NASA NTRS2000

A Model For The Burning of Teflon

Teflon has been identified as suitable material for use in oxygen-enriched atmospheres because of its low specific enthalpy of combustion that is, less than 1500 cal/gram. However, once ignited, Teflon burns in a heterogeneous reaction until total consumption or depletion of oxygen occurs. A model is developed for the burning of Teflon in pure, high-pressure oxygen, 3.4 to 68.9 MPa. The Teflon polymer chain dissociates via monomer units due to pyrolysis. These monomer units diffuse to the surface due to free convection. The model consists of coupled mass and energy balances for the polymer and an energy balance for the free convection of product gases. The model is used to obtain appropriate kinetic parameters for the dissociation and surface reactions. The model is validated against experimental measurements of Teflon discs supported on aluminum rods (2216) at oxygen pressures of 3.4, 6.8, 34.4, and 68.9 MPa. The model simulates the temperature distribution in the product gases above burning Teflon.

Waller, Jess M.↗

NASA NTRS2020

Accretion-Driven Sources in Spatially Resolved Lyα Emitters

Lyα emission is a standard tracer of starburst galaxies at high redshift. However, a number of local Lyα emitters (LAEs) are X-ray sources, suggesting a possible origin of Lyα photons other than young, hot stars, and which may be active at much later ages relative to the parent starburst. Resolved, nearby LAEs offer the opportunity to discriminate between diffuse X-ray emission arising from supernova-heated gas, high-mass X-ray binaries (HMXBs), or low-luminosity active galactic nuclei (LLAGN). We examine archival X-ray imaging from Chandra and XMM-Newton for 11 galaxies with spatially resolved Lyα imaging to determine the luminosity, morphology, and spectral hardness of the X-ray sources. The data are consistent with 9 of the 12, bright Lyα sources being driven by luminous, >1040 erg s-1 X-ray sources. Half of the eight Chandra sources are unresolved. The data suggest that nuclear activity, whether from LLAGN or nuclear starbursts, may play an important role in Lyα emission. Our results also suggest a significant link between Lyα emission and HMXBs, ultraluminous X-ray sources, and/or LLAGN, which would imply that Lyα may be generated over timescales 1–2 orders of magnitude longer than produced by photoionization from OB stars. This highlights a critical need to quantify the relative contributions of different sources across cosmic time, to interpret Lyα observations and the resulting properties of distant galaxies.

Benjamin Dittenber↗

NASA NTRS1980

Solar wind sputtering effects in the atmospheres of Mars and Venus

It is found through an investigation, combining Monte Carlo simulations and analytical techniques, of the direct collisional interaction of an energetic particle flux with the neutral components of a planetary atmosphere, that solar wind sputtering could provide an important exospheric mass sink on both Mars and Venus under appropriate conditions. The computed rates of helium loss in the Venusian atmosphere and of carbon, nitrogen and oxygen in the Martian atmosphere imply that sputtering would have a significant effect on the noble gas budget of Venus and dominate the chemical and photochemical loss processes of Mars. Because of diffusive separation of lighter elements and isotopes, and because the gravitational binding energy is proportional to the mass, the erosion process preferentially removes the lighter components of the atmosphere. Solar wind sputtering could therefore compete with other erosion mechanisms in generating substantial fractionation effects.

Watson, C. C.↗

DOE OSTI2025

CO 2 in Ionene–Ionic Liquid Composite Membranes

Abstract Ionene – ionic liquid (IL) composites are promising materials for CO 2 separation, yet a molecular‐level understanding of their structure and its impact on CO 2 speciation, solubility, rotation, and diffusivity remains unclear. Herein, using multimodal nuclear magnetic resonance (NMR), time‐of‐flight secondary ion mass spectrometry (ToF‐SIMS), atomic force microscopy (AFM), and molecular dynamics (MD) simulations, we reveal that the composites contain IL‐rich domains extending across hundreds of nanometres within the ionene matrix, and these bicontinuous domains span the entire membrane depth. CO 2 also absorbs into the ionene matrix, with the distribution between two CO 2 species varying with temperature and time. The rotational correlation times of these two species are on the timescale of 0.1 and 1 ns, respectively. As IL content increases, the ionic domains expand, resulting in higher CO 2 solubility due to enhanced molecular dynamics and increased free volume in both ionene backbones and IL‐rich regions. Although CO 2 diffusion in the membranes is an order of magnitude slower than in bulk IL, the activation energy for CO 2 diffusion remains comparable. Ionene‐IL composites represent a promising platform for designing CO 2 separation membranes, offering enhanced CO 2 diffusion and selectivity through IL‐rich domains, and increased CO 2 solubility and mechanical integrity from the ionene matrix.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

DOE OSTI2022

Mass transport limitations in polymer electrolyte water electrolyzers using spatially-resolved current measurement

Here this work utilizes spatially-resolved current measurements to provide insight into mass transport limitations in electrolyzers that are not observable from traditional polarization measurement. In this study, two types of flow-fields (parallel and triple-serpentine) and two types of diffusion media (patterned porous thin titanium foil LGDLs and Ir-coated titanium felt PTLs) were examined. A non-uniform current distribution dominated by mass transport limitations was observed to be instigated by the restriction of liquid water transport to catalyst sites. Additionally, conditions are revealed which yield similar polarization performance but dissimilar current distributions. In such cases, the transport limitations for different architectures and porous media affect polarization in different regions of the active area. Furthermore, the triple-serpentine flow-field used in this study performs better than the parallel flow-field under mass transport limited operating conditions. This indicates that the parallel flow-field used in this study is more susceptible to starvation than the triple-serpentine flow-field for the electrolyzer studied.

32 ENERGY CONSERVATION, CONSUMPTION, AND UTILIZATI↗