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DOE OSTI2026

Surface Crust Formation Controls Evaporation Kinetics of Secondary Organic Aerosols

Gas-particle partitioning is critical for the evolution of secondary organic aerosols (SOA) in the atmosphere. SOA particles evaporate more slowly than expected at nearly size-independent rates, but the underlying mechanism remains controversial. Here, in this study, we apply kinetic multilayer modeling to simulate evaporation of α-pinene SOA, demonstrating that surface crust formation, emerging from accumulation of low-volatility compounds at the particle surface, leads to slow evaporation and reduced size dependence of the evaporation rate. While evaporation induced by decomposition of oligomers would naturally lead to size-independent evaporation rates, we observe and simulate nearly size-independent slow evaporation of polyethylene glycol mixture particles containing polymeric species that do not decompose, confirming the relevance of composition-dependent diffusivity for size-independent, slow evaporation. Slow evaporation of limonene SOA was also observed in environmental chamber experiments, and model simulations demonstrate strong surface crust formation with bulk diffusivity being depressed by up to 5 orders of magnitude compared to the inner bulk. We present experimental evidence using a surface-based mass spectrometry technique that shows that the particle surface becomes enriched in high molecular weight compounds upon evaporation of monomers. Our findings imply that viscous surface crusts may also limit the growth and chemical transformation of SOA particles, influencing their impacts on air quality and climate.

heterogeneous chemistry↗

DOE OSTI2024

Significance of Low‐Velocity Zones on Solute Retention in Rough Fractures

Natural fractures are characterized by high internal heterogeneity. This internal variability is the cause of flow channeling, which in turn leads to contaminant transport taking place primarily along the high-velocity channels. Mass exchange between the high-velocity channels and the low-velocity zones has the potential to enhance contaminant retention, due to solute diffusion into the low-velocity zones and subsequent exposure to additional surface area for diffusion into the bordering rock matrix. Here, we derive a random walk particle tracking method for heterogeneous fractures, which includes an additional term to account for the aperture gradient. The method takes into account advection, diffusion in the fracture and matrix diffusion. The developed numerical framework is applied to assess the effect of low-velocity zones in rough self-affine fractures. The results show that diffusion into low-velocity zones has a visible but modest impact on contaminant retention. The magnitude of this impact does not change considerably, regardless of whether diffusion into the rock matrix is considered in the model, and increases for a decreasing average Péclet number of the fracture.

58 GEOSCIENCES↗

DOE OSTI2025

Local charge-screening and polarization switching in a ferroelectric ionic-superconductor

For ferroelectric ionic-conductors, polarization switching is complicated by the interplay between ion mobility and charge screening effects. When the ionic charge carriers also play a key role in the domain reversal, such as in Rb-doped KTiOPO 4 (RKTP), a higher level of complexity is introduced. RKTP provides an ideal platform for investigating the relationship between ionic conductivity and polarization reversal because its highly anisotropic crystal properties allow selective modification of material characteristics through diffusive cation doping. Here, we use indiffused Ba/K doping to create a significant increase in the ionic conductivity. Time-of-flight secondary ion mass spectrometry is employed to map Ba/K doping within the RKTP crystal and correlate it to changes in ionic mobility and polarization switching characteristics under an external field applied to the nonpolar face. Using band-excitation piezoresponse force microscopy, we demonstrate a selective switching-inhibition mechanism driven by the enhanced charge screening.

36 MATERIALS SCIENCE↗

NASA NTRS1979

Diffuse X-ray emission from Abell clusters 401 and 399 - A gravitationally bound system

The X-ray emission from the Abell 401-399 region has been studied using data obtained by the A-1 proportional counter aboard HEAO 1 in two different ways. The first involved routine scanning of the region during the all-sky survey, and the second was an observation in which the instrument was pointed at A401 during a lunar occultation. The emission is shown to be unusually extended and to be centered on a point lying between A401 and A399. The best fit of a uniform disk model to the data yielded a radius of 25.5 + or -4.4 arcmin for the lunar occultation and 42 + or - 17 arcmin for the scans. A possible explanation of the results is that A401 and A399 are both diffuse cluster X-ray sources. Alternatively, the emission may come from a large gas cloud of at least 10 to the 15th solar masses enveloping both clusters.

Ulmer, M. P.↗

NASA NTRS1979

Near-surface daytime thermal conductivity in the lunar regolith

If mass and heat transport properties in the top few cm of the lunar surface correspond, estimates of the daytime thermal conductivity based on the diffusivity calculated from in situ concentration gradients of low temperature volatile elements should be possible. Concentration gradients of Hg and Br in response to the diurnal heat pulse have been measured in samples from cores. The conductivity estimated is either approximately 10 to the -3rd or approximately 2 x 10 to the -4th W/cm-degrees K depending on the assumptions made. The latter value is in agreement with near-surface daytime thermal properties calculated by Keihm et al. (1973) to explain the mean surface temperature. An activation energy for diffusion of Hg in the top few cm of the lunar surface is estimated to be approximately 8 kcal/mole and suggests either vapor or surface migration. Fixation of the concentration gradient after the cores were extracted may be due to lack of a temperature gradient to act as a driving force or to disruption of grain contacts or their corrosion on exposure to air.

Reed, G. W., Jr.↗

NASA NTRS1982

Effective temperatures and luminosities of very hot o-type subdwarfs

Twelve very hot O-type subdwarfs were observed with the IUE-satellite in the low dispersion mode. Temperatures were derived from the slopes of the UV continua and distances were estimated from the color excesses. Most of them are hotter than 60,000 K, i.e., they are the hottest known subdwarfs. From their spectral appearance and location in a H.R.-diagram they form a rather inhomogeneous group. Three of them turned out to be central stars or nearly central stars, and four are definitely near the white dwarf stage. The surface helium to hydrogen ratio varies from about normal to the extreme case. Most of them appear to be post EHB objectives of 0.5 solar mass with a helium burning shell as their energy source, and their peculiar helium-to-hydrogen ratios are most likely the result of diffusion and convective mixing in surface layers.

Schoenberner, D.↗

NASA NTRS1984

Effective temperatures and luminosities of very hot O type subdwarfs

Twelve very hot O-type subdwarfs were observed with the IUE-satellite in the low dispersion mode. Temperatures were derived from the slopes of the UV continua and distances were estimated from the color excesses. Most of them are hotter than 60,000 K, i.e., they are the hottest known subdwarfs. From their spectral appearance and location in a H.R.-diagram, they form a rather inhomogeneous group. Three of them turned out to be central stars or nearly central stars, and four are definitely near the white dwarf stage. The surface helium to hydrogen ratio varies from about normal to the extreme case. Most of them appear to be post EHB objectives of 0.5 solar mass with a helium burning shell as their energy source, and their peculiar helium-to-hydrogen ratios are most likely the result of diffusion and convective mixing in surface layers. Previously announced in STAR as N83-23254

Schonberner, D.↗

NASA NTRS2004

A Resonant Pulse Detonation Actuator for High-Speed Boundary Layer Separation Control

A variety of different types of actuators have been previously investigated as flow control devices. Potential applications include the control of boundary layer separation in external flows, as well as jet engine inlet and diffuser flow control. The operating principles for such devices are typically based on either mechanical deflection of control surfaces (which include MEMS flap devices), mass injection (which includes combustion driven jet actuators), or through the use of synthetic jets (diaphragm devices which produce a pulsating jet with no net mass flow). This paper introduces some of the initial flow visualization work related to the development of a relatively new type of combustion-driven jet actuator that has been proposed based on a pulse detonation principle. The device is designed to utilize localized detonation of a premixed fuel (Hydrogen)-air mixture to periodically inject a jet of gas transversely into the primary flow. Initial testing with airflow successfully demonstrated resonant conditions within the range of acoustic frequencies expected for the design. Schlieren visualization of the pulsating air jet structure revealed axially symmetric vortex flow, along with the formation of shocks. Flow visualization of the first successful sustained oscillation condition is also demonstrated for one configuration of the current test section. Future testing will explore in more detail the onset of resonant combustion and the approach to conditions of sustained resonant detonation.

Beck, B. T.↗

DOE OSTI2021

Analytical modeling for redox flow battery design

Deeper market penetration of redox flow batteries requires optimization of the cell performance. Though important for optimization, detailed analytical solutions have not been developed for electrolyte flow, mass and charge transport, and reaction kinetics within redox flow batteries. To this end, here we present analytical solutions to active species concentration and over-potential based on advection-diffusion transport for ions and Bulter-Volmer model for interface reaction kinetics. The solutions were validated with results from a finite element model. These solutions were then applied to investigate the relationship between over-potential and state of charge, current density, reaction rate constant, flow velocity, diffusivity, total active species concentration, and electrode structure. Explicit formulas were identified for minimum activation over-potential and limiting current density as well as their dependence on electrolyte properties, operation conditions, and electrode structure. With our new mathematical formulas, this work provides a theoretical framework for flow battery design.

25 ENERGY STORAGE↗

DOE OSTI2020

Insights into Na + Diffusion in Silicon Modules under Operating Conditions: Measuring Low Concentrations by D-SIMS

Sodium induced shunting under an electric field is a challenging reliability issue in crystalline Si solar modules. The source of this Potential-Induced Degradation of the Shunting type (PID-s) is well understood and its influence on power loss has been intensively studied based on phenomenological models on cell or module level relating the experimental power-loss to stressing parameters (time, temperature, voltage). However, little is known about the Na ion migration kinetics, responsible for PID on a microscopic level, and its quantitative relation to the efficiency degradation. In this paper we present our investigations of sodium ion migration in Ethylene-Vinyl Acetate (EVA) and silicon through Dynamic Secondary Ion Mass Spectroscopy (D-SIMS). Each sample was annealed at field relevant temperatures from 60-90 °C to address typical migration mechanisms of common PV installations. Analysis of the SIMS migration profiles revealed a diffusivity constant D 0,EVA = 0.09 ± 0.14 cm 2 /s and an activation energy E A,EVA = 0.85 ± .04 eV for Na in EVA and diffusivities higher than extrapolated literature values in silicon (D 0,Si = (3.03 ± 2.42)x10 -5 cm 2 /s, and E A,Si = 0.98 ± 0.02 eV). The new insight will be included in a drift-diffusion based degradation model accounting for the partition coefficient across all relevant interfaces. This model can assist in predicting PID-failure in the field based on the given model stack and the diffusion of Na + through each material. Furthermore, this tool can be used for process optimization as well as material selection significantly reducing the cost and time to validate a technology.

14 SOLAR ENERGY↗

DOE OSTI2025

Pt Nanoparticle Disintegration at Oxide Interfaces Enhances CO Oxidation Catalysis

Understanding how supported metal nanoparticles dynamically evolve under reaction conditions is critical for controlling their catalytic function. Here, the mechanism behind the dynamic disintegration of Pt nanoparticles (NPs) supported on CeOx-TiO2 (CT) during CO oxidation is elucidated, leading to the formation of single atoms (SAs) and/or sub-nanometer clusters. Density functional theory (DFT) calculations reveal that strong Pt-CO interactions weaken Pt─Pt cohesion, while electronic coupling between Pt and Ce ions stabilizes Pt-CO* intermediates at the oxide interface. Surface oxygen vacancies kinetically trap Pt-CO*, but the vacancies are replenished under oxygen-rich conditions, enabling Pt-CO* surface diffusion and subsequent structural reorganization. In situ spectroscopic analyses confirm the oxygen-driven transformation of Pt NPs, correlating with a threefold increase in mass-specific activity at 150 °C. These findings demonstrate that interfacial oxygen dynamics and metal-support interactions can be leveraged to induce nanoparticle disintegration and optimize catalytic performance, highlighting the catalytic potential of interface-engineered Pt nanostructures.

CO oxidation↗

DOE OSTI2025

Integrative mapping reveals molecular features underlying the mechanism of nucleocytoplasmic transport

Nuclear pore complexes (NPCs) enable rapid, selective, and robust nucleocytoplasmic transport. To explain how transport emerges from the system components and their interactions, we used experimental data and theoretical information to construct an integrative Brownian dynamics model of transport through an NPC, coupled to a kinetic model of transport in the cell. The model recapitulates key aspects of transport for a wide range of molecular cargoes, including preribosomes and viral capsids. Our model quantifies how flexible phenylalanine-glycine (FG) repeat proteins create an entropic barrier to passive diffusion and how this barrier is selectively lowered in facilitated diffusion by the many transient interactions of nuclear transport receptors with the FG repeats. Selective transport is enhanced by “fuzzy” multivalent interactions, redundant FG repeat mass, coupling to the energy-dependent RanGTP concentration gradient, and exponential dependence of transport kinetics on the transport barrier. Our model will facilitate rational modulation of the NPC and its artificial mimics.

Raveh, Barak [School of Computer Science and Engin↗

DOE OSTI2026

Development of MOSCATO: A CFD-Level Electrochemistry and Corrosion Simulator for Molten Salt Systems

For both coolant and fueled variants of molten salt reactors (MSRs), the corrosion of structural materials is a significant challenge. The corrosion stems from chemical and electrochemical reactions initiated by fissile material, fission products, and impurities in the salt. Lower-fidelity models rely on empirical correlations for mass transfer, simplified lumped temperature profiles, and similar assumptions. They do not capture detailed spatial variations in complex geometries, creating the need for high-fidelity modeling to bridge this gap.As we approach the demonstration and possible deployment of MSRs in this decade, the development of a high-fidelity, high-performance simulator becomes imperative. To simulate the complex electrochemical environment and corrosion within molten salt systems, we have developed the Molten Salt Chemistry And TranspOrt (MOSCATO) code. This endeavor is comprised of three essential components. First, mass transfer equations are coupled with the Navier-Stokes equations in order to account for the transport of species in the salt. Second, the diffusion of alloy constituents, such as Cr, Fe, Ni, etc. is simulated within the structural metals. Third, the alloy and salt domains are coupled to account for the heterogeneous chemical and electrochemical reactions that occur at the salt-alloy interface.MOSCATO manages all three components within the framework of the highly scalable, open-source spectral element method computational fluid dynamics code Nek5000/NekRS. This integration enables MOSCATO to harness the immense computational power of modern high-performance computing resources, ensuring both high fidelity and computational speed.In addition to code development, we have initiated a comprehensive verification and validation campaign, utilizing data from diverse sources. First, MOSCATO's electrochemical solver was verified with reference numerical data. Then validation occurred against experiments: one of a thermal galvanic cell and the other for corrosion in flowing molten salt of FLiNaK (LiF-NaF-KF). This campaign verified and validated MOSCATO as a reliable tool for simulating electrochemical environments and corrosion in molten salt systems.

22 GENERAL STUDIES OF NUCLEAR REACTORS↗

DOE OSTI2020

Ultraviolet and X-ray properties of Coma’s ultra-diffuse galaxies

ABSTRACT Many ultra-diffuse galaxies (UDGs) have been discovered in the Coma cluster, and there is evidence that some, notably Dragonfly 44, have Milky Way-like dynamical masses despite dwarf-like stellar masses. We used X-ray, ultraviolet (UV), and optical data to investigate the star formation and nuclear activity in the Coma UDGs, and we obtained deep UV and X-ray data (Swift and XMM–Newton) for Dragonfly 44 to search for low-level star formation, hot circumgalactic gas, and the integrated emission from X-ray binaries. Among the Coma UDGs, we find UV luminosities consistent with quiescence but NUV − r colours indicating star formation in the past Gyr. This indicates that the UDGs were recently quenched. The r-band luminosity declines with projected distance from the Coma core. The Dragonfly 44 UV luminosity is also consistent with quiescence, with SFR$\lt 6\times 10^{-4} \, \mathrm{M}_{\odot }$ yr−1, and no X-rays are detected down to a sensitivity of 1038 erg s−1. This rules out a hot corona with a $M \gt 10^8 \, \mathrm{M}_{\odot }$ within the virial radius, which would normally be expected for a dynamically massive galaxy. The absence of bright, low-mass X-ray binaries is consistent with the expectation from the Galaxy total stellar mass, but it is unlikely if most low-mass X-ray binaries form in globular clusters, as Dragonfly 44 has a very large population. Based on the UV and X-ray analysis, the Coma UDGs are consistent with quenched dwarf galaxies, although we cannot rule out a dynamically massive population.

Lee, Chris H.↗

NASA NTRS1955

An Investigation of the Effects of Nose and Lip Shapes for an Underslung Scoop Inlet at Mach Numbers from 0 to 1.9

An experimental investigation was conducted to determine the performance characteristics an underslung nose-scoop air-induction system for a supersonic airplane. Five different nose shapes, three lip shapes, and two internal diffusers were investigated. Tests were made at Mach numbers from 0 to 1.9, angles of attack from 0 deg to approximately l5 deg, and mass-flow ratios from 0 to maximum obtainable. It was found that the underslung nose-scoop inlet was able to operate at Mach numbers from 0.6 to 1.9 over a large positive angle-of-attack range without adverse effects on the pressure recovery. Although there was no one inlet configuration that was markedly superior over the entire range of operating variables, the arrangement having a nose designed to give increased supersonic compression at low angles of attack, and a sharp lip (configuration designated N3L3) showed the most favorable performance characteristics over the supersonic Mach number range. Inlets with sizable lip radii gave satisfactory performance up to a Mach number of 1.5; however, as a result of an increase in drag, the performance of such inlets was markedly inferior to the sharp-lip configuration above Mach numbers of 1.5. Throughout the range of test Mach numbers all inlet configurations evidenced stable air-flow characteristics over the mass-flow range for normal engine operation. Analysis of the inlet performance on the basis of a propulsive thrust parameter showed that a fixed inlet area could be used for Mach numbers up to 1.5 with only a small sacrifice in performance.

NOSE CONE↗

NASA NTRS1972

Measurement of the neutral composition of the lower thermosphere above Fort Churchill by rocket-borne mass spectrometer.

Measurement of the neutral atmospheric composition above Fort Churchill, Canada (59 N, 94 W), by mass spectrometers in two rocket flights at 0835 CST on Feb. 4 and 6, 1969. A quantitative measure for the extent of agreement with static diffusive equilibrium is introduced, and substantial agreement with profiles predicted when static diffusive equilibrium was assumed is found for all constituents including helium. A sensitive search for atomic nitrogen yielded upper limits of a few per cent for one flight and of 0.2% for the other.

Hickman, D. R.↗

NASA NTRS1975

Determination of the light ion abundances in the strong-helium star HR 3089

Using line blanketed model stellar atmospheres and a spectrum synthesis approach, a differential abundance study of the ultraviolet spectrum of HR 3089 relative to the normal star lambda Sco was performed. Both stars were found to have the same abundances of carbon and silicon, but the helium and nitrogen are significantly enhanced in HR 3089. The atmospheric parameters and the distribution of abundances found for HR 3089 agree well with the results of Osmer and Peterson on sharp-lined helium-rich stars. The rotational velocity of 160 km/sec found for HR 3089 places a constraint on the role of diffusion in producing the abundance anomalies. Examination of the resonance lines of C II, N II, Si III and Si IV shows no evidence for mass loss in either star.

Lester, J. B.↗

NASA NTRS1986

Comment on the paper 'On the influx of small comets into the earth's upper atmosphere. II - Interpretation' by L. A. Frank, J. B. Sigwarth and J. D. Craven

The proposal by Frank et al. (1986) that clouds of small comets periodically inject large amounts of H2O into the upper atmospheres of the earth, Venus, and Mars is examined critically, with a focus on transport and disposal mechanisms invoked to account for the large H2O masses involved. It is argued that observed parameter values (such as mixing ratios, vertical wind velocities, and H escape flows) prohibit transport by eddy, molecular diffusion, vertical avection, or coherent movement. In a reply by Frank et al., these objections are discussed in terms of an overall description of the decelerataion and penetration of a cometary water cloud, and H2O concentrations and mixing mechanisms consistent with observed values for the earth are proposed. It is suggested that an increase in cometary H2O influx could lead to concentrations attaining the frost point and to formation of a global mesospheric cloud with significant climate effects. A lower H2O influx rate for Venus (consistent with observed H loss and atmospheric H2O concentration) and relatively rapid loading of the Mars surface and atmosphere with H2O ice and vapor (followed by brief warming periods with increased exospheric H2O outflow and surface flow of liquid H2O) are considered.

Donahue, T. M.↗