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DOE OSTI2025

Simulating nationwide coupled disease and fear spread in an agent-based model

Human cognitive responses, behavioral responses, and disease dynamics co-evolve over the course of any disease outbreak, and can result in complex feedbacks. We present a dynamic agent-based model that explicitly couples the spread of disease with the spread of fear surrounding the disease, implemented within the EpiCast simulation framework. EpiCast models transmission within a realistic synthetic population, capturing individual-level interactions. In our model, fear propagates through both in-person contact and broadcast media, prompting individuals to adopt protective behaviors that reduce disease spread. In order to better understand these coupled dynamics, we create and compare a range of compartmental models to ensure that introducing additional disease states does not prevent the emergence of multiple waves in these simpler models. Additionally, we compare a range of behavioral scenarios within EpiCast, varying the level and intensity of fear and behavior change. Our results show that the addition of asymptomatic, exposed, and pre-symptomatic disease states can impact both the rate at which an outbreak progresses and its overall trajectory in compartmental models. In EpiCast, the combination of non-local fear spread via broadcasters and strong behavioral responses by fearful individuals generally leads to multiple epidemic waves, an outcome that occurs only within a narrow parameter range when fear spreads purely through local contact. Accounting for the coupled spread of fear and disease is critical for understanding disease dynamics and designing timely, targeted responses to emerging infectious threats.

60 APPLIED LIFE SCIENCES↗
DOE OSTI2017

Particle Acceleration in Two Converging Shocks

Observations by spacecraft such as ACE , STEREO , and others show that there are proton spectral “breaks” with energy E {sub br} at 1–10 MeV in some large CME-driven shocks. Generally, a single shock with the diffusive acceleration mechanism would not predict the “broken” energy spectrum. The present paper focuses on two converging shocks to identify this energy spectral feature. In this case, the converging shocks comprise one forward CME-driven shock on 2006 December 13 and another backward Earth bow shock. We simulate the detailed particle acceleration processes in the region of the converging shocks using the Monte Carlo method. As a result, we not only obtain an extended energy spectrum with an energy “tail” up to a few 10 MeV higher than that in previous single shock model, but also we find an energy spectral “break” occurring on ∼5.5 MeV. The predicted energy spectral shape is consistent with observations from multiple spacecraft. The spectral “break,” then, in this case is caused by the interaction between the CME shock and Earth’s bow shock, and otherwise would not be present if Earth were not in the path of the CME.

79 ASTRONOMY AND ASTROPHYSICS↗
DOE OSTI2025

Diffusion Quantum Monte Carlo Benchmarking of Magnetic Moments in MnBi 2 Te 4

The intrinsically antiferromagnetic topological insulator, MnBi 2 Te 4 (MBT), has garnered significant attention recently due to its potential to host numerous exotic topological quantum states. Unfortunately, their consistent realization has been hindered by intrinsic antisite defects among the Mn and Bi sublattices. In this work, we establish Mn magnetization of pristine MBT through high level diffusion Monte Carlo calculations, which can serve as a precise starting point for various models to estimate antisite defect concentrations in actual MBT samples. The benchmark quality of DMC calculations is further identified from out model estimating antisite defect concentrations, which combines the benchmarked Mn magnetization with data from magnetic susceptibility and intermediate field magnetization measurements. This reproduces well Bi Mn and Mn Bi concentrations measured in the experiments. Here, we anticipate these theoretically based magnetic purity measures may be used as minimization targets in cycles of refinement to synthesize MBT with low antisite defect concentrations and more reproducible topological properties.

Defects↗
DOE OSTI2022

Design of a high energy density experiment to measure the suppression of hydrodynamic instability in an applied magnetic field

A transverse magnetic field can suppress the hydrodynamic instability growth of an unstable plasma interface. This effect, of interest to inertial confinement fusion and astrophysics, has mostly been studied via simulation. Here, we present the design of an experiment at the National Ignition Facility (NIF) to demonstrate this effect in a laboratory. Simulations indicate that the timescale for the diffusion of the magnetic field across the mixing region should be at least comparable to the timescale of the instability growth in order to have a measurable suppression effect. This motivates the use of lower density target materials than usual high energy density (HED) hydrodynamics experiments to permit faster hydrodynamics and higher plasma conductivities (through higher temperature), for a given laser drive and magnetic field. We discuss a target design for creating a Rayleigh–Taylor unstable HED plasma interface that uses 320 mg/cc iodine-doped carbon foam as the heavy material, 20 mg/cc carbon foam as the light material, and a 6 lm amplitude, a 120 lm wavelength ripple machined at the interface, which shows a measurable suppression effect with a nominal NIF drive and a 30 T magnetic field (the present facility limit). Here, models indicate lower density foams that may display even larger suppression effects, as the Hohlraum drive also radiatively preheats the foam to permit even higher temperatures and, hence, higher conductivities.

70 PLASMA PHYSICS AND FUSION TECHNOLOGY↗
DOE OSTI2021

High frequency impedance characteristics of a tunable microplasma device

Computational studies on high frequency impedance characteristics of a microplasma device are reported. While microplasma is ignited using a primary excitation signal, frequency response of plasma impedance is determined by a secondary high frequency probe signal with significantly lower voltage amplitude such that it does not influence the plasma parameters. Here, the computational model utilizing the drift–diffusion approximation is first validated by comparing with experimental data for microplasmas ignited at pressures ranging from 1 to 5 Torr. In spite of quantitative discrepancies, good overall agreement is obtained between the measured frequency response of impedance of the discharge. Comparisons are also presented for various plasma parameters including mean electron number density, sheath thickness, mean electron temperature, and collision frequency that were inferred from the impedance measurements. The computational model is then used to perform simulations of near-atmospheric pressure microplasmas with the probe signal frequency ranging from 3 to 20 GHz. The simulations demonstrate the presence of a resonance frequency at which the impedance vanishes. More importantly, it is shown that this resonant frequency can be tuned effectively by suitably modifying the operating parameters (gap size, pressure, and excitation voltage). The simulated impedance characteristics are used to determine the effective plasma inductance and capacitance using a non-linear fitting approach, thereby showing the dependence of these electrical parameters on the plasma operating conditions.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2018

Initial Argonne Sodium Draining Tests: Analysis of Test Results and Comparison with Water Draining Behavior

Three initial sodium draining experiments have been carried out in which sodium was drained from a 0.46 m high 4.6 mm inner diameter vertical stainless steel tube wetted by the sodium representative of a sodium channel in a compact diffusion-bonded sodium-to-CO 2 heat exchanger. Prior to the startup of sodium testing, shakedown tests were conducted with water. In all three sodium experiments, the sodium drained efficiently from the channel. Sodium and water both drain efficiently from a 4.6 mm inner diameter vertical stainless steel tube. This is an important and good result for the design of compact diffusion-bonded heat exchanger sodium channels. Sodium drains more efficiently than water. This is also an important and good result for the design of compact diffusion-bonded heat exchanger sodium channels. The draining phenomena observed with sodium and water are significantly different. The draining of water involves an initial rapid slug draining phase followed by a linear rate draining phase followed by a slow draining phase involving draining of rivulets and drops. This behavior has previously been reported in the literature for viscous fluids. The draining of sodium involves an initial rapid slug draining phase but no discernable linear rate draining phase. There is a subsequent slow draining phase. However, unlike the slow draining phase with water that involves a number of rivulets and drops, the slow draining phase with sodium in two out of three sodium tests mainly involves a single discrete event in which a mass of sodium drains from the tube. This single discrete draining event encompasses most of the sodium mass remaining inside of the tube following the rapid slug draining phase. The existence of a single discrete draining event during the slow draining phase with sodium versus several rivulet and drop draining events with water is thought to simply reflect the fact that significantly lower mass fractions of liquid are left behind inside of the tube following the rapid slug draining phase with sodium relative to water. For the sodium tests, the progress of wetting of the stainless steel by sodium was monitored by means of the voltage drop across the tube outer diameter measured by pairs of opposing electrodes welded to the tube outer surface at three different elevations. The electrode data remarkably reveals phenomena during the sodium draining. The downward passage of the sodium slug trailing edge past each electrode was observed from which a mean slug trailing edge velocity could be determined. The subsequent slower increase in voltage drop suggests draining and thinning of a sodium film left behind upon the tube inner surface; wiggles in the voltage drop data are suggestive of the descent of waves on the film. It is thought that the draining sodium film collects as a mass likely near the lower end of the tube and detaches corresponding to the single discrete draining event observed in the load cell data. The minimum circular channel inner diameter for the draining of water and sodium without the formation of lenses that bridge the channel and may remain inside of the tube without draining is predicted with a correlation to be 2.2 mm. The highest priority for future sodium draining testing is to investigate other channel geometries such as a rectilinear channel or a semicircular channel.

22 GENERAL STUDIES OF NUCLEAR REACTORS↗
DOE OSTI2023

Modeling laser interactions with aluminum and tantalum targets using a hybrid atomistic-continuum model

A hybrid atomistic-continuum method can model the microstructure evolution of metals subjected to laser irradiation. This method combines classical molecular dynamics (MD) simulations with the two-temperature model (TTM) to account for the laser energy absorption and heat diffusion behavior. Accurate prediction of the temperature evolution in the combined MD-TTM method requires reliable accuracy in electron heat capacity, electron thermal conductivity, and electron–phonon coupling factor across the temperatures generated. This study uses the electronic density of states (DOS) obtained from first-principle calculations. The calculated electron temperature-dependent parameters are used in MD-TTM simulations to study the laser metal interactions in FCC and BCC metals and the phenomenon of laser shock loading and melting. This study uses FCC Al and BCC Ta as model systems to demonstrate this capability. When subjected to short pulsed laser shocks, the dynamic failure behavior predicted using temperature-dependent parameters is compared with the experimentally reported single-crystal and nanocrystalline Al and Ta systems. The MD-TTM simulations also investigate laser ablation and melting behavior of Ta to compare with the ablation threshold reported experimentally. In conclusion, this manuscript demonstrates that integrating the temperature-dependent parameters into MD-TTM simulations leads to the accurate modeling of the laser–metal interaction and allows the prediction of the kinetics of the solid–liquid interface.

36 MATERIALS SCIENCE↗
DOE OSTI2018

The ecology of flows and drift wave turbulence in CSDX: A model

This paper describes the ecology of drift wave turbulence and mean flows in the coupled drift-ion acoustic wave plasma of a CSDX linear device. A 1D reduced model that studies the spatiotemporal evolution of plasma mean density $\bar{n}$, and mean flows $\bar{v}$y and $\bar{v}$z, in addition to fluctuation intensity ε, is presented. Here, ε = 〈 n ~ 2 + ( ∇ ⊥ Φ ~ ) 2 + v ~ z 2 〉 is the conserved energy field. The model uses a mixing length l mix inversely proportional to both axial and azimuthal flow shear. This form of l mix closes the loop on total energy. The model self-consistently describes variations in plasma profiles, including mean flows and turbulent stresses. It investigates the energy exchange between the fluctuation intensity and mean profiles via particle flux &#9001 n ~ v ~ x 〉 and Reynolds stresses 〈 v ~ x v ~ y 〉 and 〈 v ~ x v ~ z 〉 Acoustic coupling breaks parallel symmetry and generates a parallel residual stress Π res xz . The model uses a set of equations to explain the acceleration of $\bar{v}_y$ and $\bar{v}_z$ via Π x y r e s ∝ ∇ n - and Π x y r e s ∝ ∇ n - . Flow dynamics in the parallel direction are related to those in the perpendicular direction through an empirical coupling constant σVT. This constant measures the degree of symmetry breaking in the 〈$k_mk_z$〉 correlator and determines the efficiency of ∇$\bar{n}$ in driving $\bar{v}_z$. The model also establishes a relation between ∇$\bar{v}_y$ and ∇$\bar{v}_z$, via the ratio of the stresses Π res xy and Π res xz . When parallel to perpendicular flow coupling is weak, axial Reynolds power P x z R e = - 〈 v ~ x v ~ z &#9002 ∇ v - z is less than the azimuthal Reynolds power P x y R e = - 〈 v ~ x v ~ y 〉 ∇ v - y ∇$\bar{v}_y$. The model is then reduced to a 2-field predator/prey model where $\bar{v}_z$ is parasitic to the system and fluctuations evolve self-consistently. Finally, turbulent diffusion in CSDX follows the scaling: D CSDX = D B ρ * 0.6 , where D B is the Bohm diffusion coefficient and ρ * is the ion gyroradius normalized to the density gradient | ∇ n - / n - | - 1

70 PLASMA PHYSICS AND FUSION TECHNOLOGY↗
DOE OSTI2023

Ab Initio Calculations on the Ground and Excited Electronic States of Thorium–Ammonia, Thorium–Aza-Crown, and Thorium–Crown Ether Complexes

Positively charged metal–ammonia complexes are known to host peripheral, diffuse electrons around their molecular skeleton. The resulting neutral species form materials known as expanded or liquid metals. Alkali, alkaline earth, and transition metals have been investigated previously in experimental and theoretical studies of both the gas and condensed phase. This work is the first ab initio exploration of an f-block metal–ammonia complex. The ground and excited states are calculated for Th0–3+ complexes with ammonia, crown ethers, and aza-crown ethers. For Th3+ complexes, the one valence electron Th populates the metal’s 6d or 7f orbitals. For Th0–2+, the additional electrons prefer occupation of the outer s- and p-type orbitals of the complex, except Th(NH3)10, which uniquely places all four electrons in outer orbitals of the complex. Although thorium coordinates up to ten ammonia ligands, octa-coordinated complexes are more stable. Crown ether complexes have a similar electronic spectrum to ammonia complexes, but excitations of electrons in the outer orbitals of the complex are higher in energy. Aza-crown ethers disfavor the orbitals perpendicular to the crowns, attributed to the N-H bonds pointing along the plane of the crowns.

74 ATOMIC AND MOLECULAR PHYSICS↗
DOE OSTI2025

Identifying Band Inversions in Topological Materials Using Diffusion Monte Carlo

Topological insulators are characterized by insulating bulk states and robust metallic surface states. Band inversion is a hallmark of topological insulators. At time-reversal invariant points in the Brillouin zone, spin–orbit coupling (SOC) induces a swapping of orbital character at the bulk band edges. Reliably detecting band inversion in solid-state systems with many-body methods would aid in identifying possible candidates for spintronics and quantum computing applications and improve our understanding of the physics behind topologically nontrivial systems. Density functional theory (DFT) methods are a well-established means of investigating these interesting materials due to their favorable balance of computational cost and accuracy but often struggle to accurately model the electron–electron correlations present in the many materials containing heavier elements. In this work, we develop a novel method to detect band inversion within continuum quantum Monte Carlo (QMC) methods that can accurately treat the electron correlation and spin–orbit coupling that are crucial to the physics of topological insulators. Our approach applies a momentum-space-resolved atomic population analysis throughout the first Brillouin zone utilizing the Löwdin method and the one-body reduced density matrix produced with diffusion Monte Carlo (DMC). We integrate this method into QMCPACK, an open source ab initio QMC package, so that these ground-state methods can be used to complement experimental studies and validate prior DFT work on predicting the band structures of correlated topological insulators. Here, we demonstrate this new technique on the topological insulator bismuth telluride, which displays band inversion between its Bi-p and Te-p states at the Γ-point. We show an increase in charge on the bismuth-p orbital and a decrease in charge on the tellurium-p orbital when comparing band structures with and without SOC. Additionally, we use our method to compare the degree of band inversion present in monolayer Bi 2 Te 3 , which has no interlayer van der Waals interactions, to that seen in the bilayer and bulk. The method presented here will enable future many-body studies of band inversion that can shed light on the delicate interplay between correlation and topology in correlated topological materials.

Band structure↗
DOE OSTI2017

Discovery of a Synchrotron Bubble Associated with PSR J1015–5719

We report the discovery of a synchrotron nebula, G283.1−0.59, associated with PSR J1015−5719. Radio observations using the Molonglo Observatory Synthesis Telescope and the Australia Telescope Compact Array at 36, 16, 6, and 3 cm reveal a complex morphology. The pulsar is embedded in the “head” of the nebula with fan-shaped diffuse emission. This is connected to a circular bubble of 20″ radius and a collimated tail extending over 1′. Polarization measurements show a highly ordered magnetic field in the nebula. It wraps around the edge of the head and shows an azimuthal configuration near the pulsar, then switches direction quasi-periodically near the bubble and in the tail. Together with the flat radio spectrum observed, we suggest that this system is most plausibly a pulsar wind nebula (PWN), with the head as a bow shock that has a low Mach number and the bubble as a shell expanding in a dense environment. The bubble could act as a magnetic bottle trapping the relativistic particles. A comparison with other bow-shock PWNe with higher Mach numbers shows similar structure and B -field geometry, implying that pulsar velocity may not be the most critical factor in determining the properties of these systems. We also derive analytic expressions for the projected standoff distance and shape of an inclined bow shock. It is found that the projected distance is always larger than the true distance in three dimensions. On the other hand, the projected shape is not sensitive to the inclination after rescaling with the projected standoff distance.

79 ASTRONOMY AND ASTROPHYSICS↗
DOE OSTI2017

Production and Acceleration of Antinuclei in Supernova Shockwaves

We compute the energy spectra of antideuterons ( d-bar ) and antihelium ( (He)-bar ) in cosmic rays (CRs) in a scenario where hadronic interactions inside supernova remnants (SNRs) can produce a diffusively shock-accelerated “source component” of secondary antinuclei. The key parameters that specify the SNR environment and the interstellar CR transport are tightly constrained with the new measurements provided by the AMS experiment on the B/C ratio and on the p-bar /p ratio. The best-fit models obtained from the two ratios are found to be inconsistent with each other, as the p-bar /p data require enhanced secondary production. Thus, we derive conservative (i.e., B/C-driven) and speculative ( p-bar /p-driven) upper limits to the SNR flux contributions for the d-bar and (He)-bar spectra in CRs, along with their standard secondary component expected from CR collisions in the interstellar gas. We find that the source component of antinuclei can be appreciable at kinetic energies above a few ∼10 GeV n{sup −1}, but it is always sub-dominant below a few GeV n{sup −1}, that is the energy window where dark matter (DM) annihilation signatures are expected to exceed the level of secondary production. We also find that the total (standard + SNR) flux of secondary d-bar and (He)-bar is tightly constrained by the data. Thus, the presence of interaction processes in SNRs does not critically affect the total background for DM searches.

79 ASTRONOMY AND ASTROPHYSICS↗
DOE OSTI2017

An expert-systems approach to automatically determining flaw depth within Candu pressure tubes - 221

Delayed Hydride Cracking (DHC) is a crack growth mechanism that occurs in zirconium alloys, including the pressure tubes of CANDU reactors. DHC is caused by hydrogen in solution in zirconium components being diffused to any flaws present, resulting in an increased concentration of hydrogen within these flaws. An increased hydrogen concentration can lead to brittleness, followed by cracking, in high-stress regions of a pressure tube. Regular in-service ultrasonic inspection of CANDU pressure tubes aims to locate and classify any flaws that pose a potential for DHC initiation. A common approach to inspection is the use of a bespoke tool containing multiple ultrasonic transducers to ensure that each point on the pressure tube is inspected from a minimum of three angles during a scan. All flaws from within the inspected pressure tubes must be characterized prior to restarting the reactor, thus the time-consuming analysis process lies on the critical outage path. This process is manually intensive and often requires a significant amount of expert knowledge. A modular system to automatically process outage data to provide decision support to analysts has been developed. This system saves time on the critical outage path while providing repeatable and explicable measurements. Part of the analysis process requires the depth of all flaws to be measured, which is often the most time consuming stage of the analysis process. This paper describes an approach that utilizes captured analysts knowledge to perform automatic flaw depth estimation. (authors)

21 SPECIFIC NUCLEAR REACTORS AND ASSOCIATED PLANTS↗
DOE OSTI2025

Hygrothermal Aging and Thermomechanical Characterization of As-Manufactured Tidal Turbine Blade Composites

This study investigates the hygrothermal aging behavior and thermomechanical properties of as-manufactured glass fiber-reinforced epoxy and thermoplastic composite tidal turbine blades. The blades were previously deployed in a marine environment and subsequently analyzed through a comprehensive suite of material characterization techniques, including hygrothermal aging, dynamic mechanical analysis (DMA), tensile testing and X-ray computed tomography (XCT). Hygrothermal aging experiments revealed that while thermoplastic composites exhibited lower overall water absorption (0.78% vs. 0.47%), they had significantly higher diffusion coefficients than epoxy (2.1 vs. 12.1 × 10 −13 m 2 s −1 ), suggesting faster saturation in operational environments. DMA results demonstrated that water ingress caused plasticization in epoxy matrices, reducing the glass transition temperature and increasing damping (112 °C to 104 °C), while thermoplastic composites showed more stable thermal behavior (87 °C glass transition temperature). Tensile testing revealed substantial reductions in ultimate strength (>40%) for both materials after prolonged water exposure, with minimal change in elastic modulus, highlighting the role of matrix degradation over fiber reinforcement. XCT image analysis showed that both composites were manufactured with high quality: no large voids or cracks were present, and the degree of misalignment was low. These findings inform future marine renewable energy composite designs by emphasizing the critical influence of moisture on long-term structural integrity and the need for optimized material systems in harsh marine environments. This work provides a rare real-world comparison of epoxy and recyclable thermoplastic tidal turbine blades, showing how laboratory aging tests and advanced imaging reveal the influence of material and manufacturing choices on long-term marine durability.

16 TIDAL AND WAVE POWER↗
DOE OSTI2017

Convective mixing in vertically-layered porous media: The linear regime and the onset of convection

In this paper, we study the effect of permeability heterogeneity on the stability of gravitationally unstable, transient, diffusive boundary layers in porous media. Permeability is taken to vary periodically in the horizontal plane normal to the direction of gravity. In contrast to the situation for vertical permeability variation, the horizontal perturbation structures are multimodal. We therefore use a two-dimensional quasi-steady eigenvalue analysis as well as a complementary initial value problem to investigate the stability behavior in the linear regime, until the onset of convection. We find that thick permeability layers enhance instability compared with thin layers when heterogeneity is increased. On the contrary, for thin layers the instability is weakened progressively with increasing heterogeneity to the extent that the corresponding homogeneous case is more unstable. For high levels of heterogeneity, we find that a small change in the permeability field results in large variations in the onset time of convection, similar to the instability event in the linear regime. However, this trend does not persist unconditionally because of the reorientation of vorticity pairs due to the interaction of evolving perturbation structures with heterogeneity. Consequently, an earlier onset of instability does not necessarily imply an earlier onset of convection. A resonant amplification of instability is observed within the linear regime when the dominant perturbation mode is equal to half the wavenumber of permeability variation. On the other hand, a substantial damping occurs when the perturbation mode is equal to the harmonic and sub-harmonic components of the permeability wavenumber. Finally, the phenomenon of such harmonic interactions influences both the onset of instability as well as the onset of convection.

36 MATERIALS SCIENCE↗
DOE OSTI2017

Quantitative estimation of localization errors of 3d transition metal pseudopotentials in diffusion Monte Carlo

The necessarily approximate evaluation of non-local pseudopotentials in diffusion Monte Carlo (DMC) introduces localization errors. In this paper, we estimate these errors for two families of non-local pseudopotentials for the first-row transition metal atoms Sc–Zn using an extrapolation scheme and multideterminant wavefunctions. Sensitivities of the error in the DMC energies to the Jastrow factor are used to estimate the quality of two sets of pseudopotentials with respect to locality error reduction. The locality approximation and T-moves scheme are also compared for accuracy of total energies. After estimating the removal of the locality and T-moves errors, we present the range of fixed-node energies between a single determinant description and a full valence multideterminant complete active space expansion. The results for these pseudopotentials agree with previous findings that the locality approximation is less sensitive to changes in the Jastrow than T-moves yielding more accurate total energies, however not necessarily more accurate energy differences. For both the locality approximation and T-moves, we find decreasing Jastrow sensitivity moving left to right across the series Sc–Zn. The recently generated pseudopotentials of Krogel et al. reduce the magnitude of the locality error compared with the pseudopotentials of Burkatzki et al. by an average estimated 40% using the locality approximation. The estimated locality error is equivalent for both sets of pseudopotentials when T-moves is used. Finally, for the Sc–Zn atomic series with these pseudopotentials, and using up to three-body Jastrow factors, our results suggest that the fixed-node error is dominant over the locality error when a single determinant is used.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2022

Delensing the CMB with the cosmic infrared background: the impact of foregrounds

ABSTRACT The most promising avenue for detecting primordial gravitational waves from cosmic inflation is through measurements of degree-scale cosmic microwave background (CMB) B-mode polarization. This approach must face the challenge posed by gravitational lensing of the CMB, which obscures the signal of interest. Fortunately, the lensing effects can be partially removed by combining high-resolution E-mode measurements with an estimate of the projected matter distribution. For near-future experiments, the best estimate of the latter will arise from co-adding internal reconstructions (derived from the CMB itself) with external tracers such as the cosmic infrared background (CIB). In this work, we characterize how foregrounds impact the delensing procedure when CIB intensity, I, is used as the matter tracer. We find that higher point functions of the CIB and Galactic dust such as 〈BEI〉c and 〈EIEI〉c can, in principle, bias the power spectrum of delensed B-modes. To quantify these, we first estimate the dust residuals in currently available CIB maps and upcoming, foreground-cleaned Simons Observatory CMB data. Then, using non-Gaussian simulations of Galactic dust – extrapolated to the relevant frequencies, assuming the spectral index of polarized dust emission to be fixed at the value determined by Planck – we show that the bias to any primordial signal is small compared to statistical errors for ground-based experiments, but might be significant for space-based experiments probing very large angular scales. However, mitigation techniques based on multifrequency cleaning appear to be very effective. We also show, by means of an analytical model, that the bias arising from the higher point functions of the CIB itself ought to be negligible.

79 ASTRONOMY AND ASTROPHYSICS↗
DOE OSTI2024

Degradation of Poly- and Perfluoroalkyl Substances (PFAS) in Water via High Power, Energy-Efficient Electron Beam Accelerator

The goal of the 2-year workplan was to see if electron beam (EB) could be used to break down a sub-set of the larger chemical family of per and polyfluoroalkylated substances (PFAS) in an energy efficient and economical manner when compared to conventional water treatment technologies. Year one (Y1) work focused on sample EB treatment work in the Fermi National Accelerator Laboratory’s (FNALs) Accelerator Applications Demonstration and Development (A2D2) EB accelerator. While there are reportedly thousands of types of PFAS, for the point of most of the work herein, a small subset was examined, typically perfluorooctane sulfonate (PFOS) and perfluorooctanoate (PFOA). PFOA and PFOS are two of the most well studied PFAS and are studied for baseline evaluations and are considered most useful. The work from Y1 provided information about the optimal operating parameters and additives to use when treating PFOS and PFOA via EB. The data were then used to see where in a water treatment system an EB accelerator would be best suited to treat PFAS. A conventional water treatment technology, GAC, was then compared to e-beam treatment technology with respect to energy and costs for treatment. In year two (Y2), several conventional e-beam accelerator designs, and FNAL’s developmental compact SRF accelerator design, were evaluated for their suitability in PFAS treatment, from an energy efficiency and cost standpoint. Several EB parameters were evaluated and optimized for the removal of PFOA and PFOS from water at normal pressure and temperature, measured as total PFAS removal. Under the optimized test conditions both PFOA showed complete destruction to inorganic fluoride, and PFOS to inorganic fluoride and sulfate, with mass balance. The effect on PFAS removal relative to solution pH, total EB dose, EB dose rate, dissolved oxygen concentration (DO), temperature, and initial PFAS concentration were evaluated. In general, PFOA was easier to destroy than PFOS. Degradation products, typically observed under less-than-optimal EB conditions, provided insight to degradation mechanisms. Products were identified to rule out possible deleterious biproduct formation. The water radiolysis radical reaction kinetics with PFOS and PFOA were not dependent on the initial concentration over 5-orders of magnitude from 2 μg/L to 20 mg/L. This is thought to be because there was an overabundance of the reactive water radiolysis radicals relative to PFAS molecules and largely attributed to aqueous electrons. The reaction rates appeared to be diffusion limited. Testing at higher concentrations (100-200 mg/L) showed a decrease in removal efficiency, suggesting alternative kinetics, possibly second order rates, at higher concentrations. In all, we successfully defined a set of optimal EB parameters to treat PFOA and PFOS at concentrations of 20 mg/L in water with destruction efficiencies near 100%. We further tested the optimized EB parameters with other types of PFAS, including shorter and longer fluorocarbon chain homologs of PFOA and PFOS, and PFAS with alternative functional groups such as sulfonamides. Based on our results EB can be optimized as an effective destructive technology for removing PFAS from water. The conditions optimized for PFOA and PFOS were less effective with ultra-short fluorocarbon compounds like TFMS, PFES, PFPS and PFBS, and likely require re-optimization of parameters to them. In all, it was determined that from a cost and energy efficiency standpoint, EB would be best applied to waste streams with relatively high concentrations of PFOS and PFOA and is not as cost effective as GAC treatment for removing low concentrations of PFAS from water. Higher concentrations of PFAS can be found in the wastewater of conventional treatment processes such as RO and IE and therefore EB may be used to supplement such treatment technologies. Some real-world IE regeneration wash water and RO reject water containing higher concentrations of PFAS and obtained from pilot scale industrial wastewater treatment system at a fluorochemical manufacturing facility, showed that EB could remove PFAS from such types of wastewaters. The IE regenerant wash water appeared to be the most efficient of the two types of wastewaters tested. However, some further optimization of the EB parameters for the specific PFAS types present in those wastewaters may be required. Also, the effects of co-present TOC and mineral salts should be considered during such optimization efforts. From the experimental Y1 results it was seen that the aqueous electron drives degradation of the PFAS. In a hypothetical water treatment skid using EB for PFAS destruction the parameters of the system should be optimized to promote aqueous electron production. Before EB treatment, the PFAS should be preconcentrated when possible, the pH should be raised to pH 10 or higher to enhance aqueous electron production, and the water should be nitrogen purged to remove dissolved oxygen to minimize aqueous electron scavenging. An excel spreadsheet was created that calculates optimal conditions based on inlet PFAS concentration and desired outlet concentration, by optimizing the accelerator power, dose rate, water treatment rate, pH and dissolved oxygen levels to reach the desired endpoint. Given this information on accelerator operating conditions five different EB accelerator systems were compared. One EB system was a continuous-wave, linear superconducting accelerator being designed at Fermilab. Three other EB systems (IMPELA at 5% and 25% duty factor and the ILU-14) were normal conducting pulsed linear accelerators. The fifth system was an IBA Rhodotron which is a normal conducting, circular, continuous-wave accelerator. The accelerator efficiency (% of the incoming power that is used in water treatment) was the dominating factor in accelerator choice. The radio frequency (RF) power supply and the accelerator design (superconducting versus warm technology) drive the accelerator efficiency. The IBA Rhodotron was seen to be the most energy efficient commercially available technology with a wall-plug (total) power efficiency of 43% at 400 kW. The Fermilab design, with a prototype for a different application currently being fabricated, was the most energy efficient at 55% when driven by a Klystron RF power supply and as high as 77% when powered by a magnetron. As the Fermilab design was the most energy efficient by approximately 10-30%, further design work was done on the accelerator and beam delivery system specific to the destruction of PFAS in water. The Fermilab design is unique from industrial accelerators in that is superconducting. Superconducting technology allows for the acceleration of electrons without losses. The accelerator must be cooled to below the point where it is superconducting and is operated around 4 degrees Kelvin. The bulk of the design work for the accelerator is on making the accelerator as energy efficient as possible so that it does not require liquid helium and can be cooled with conduction cooling via cryocoolers. Final design work resulted in an EB accelerator that would operate at minimally 200 kW and 10 MeV. Prototype construction would cost $\$ $7.8 million dollars when driven by a Klystron power supply. A second version of the same accelerator would cost $\$ $5.5 million dollars when driven by a magnetron that is still under development. The commercially available 300 kW IBA Rhodotron cost was estimated at approximately $\$ $9 million. While it is hard to directly compare, an operational GAC system used by 3M for groundwater treatment capital cost (2022 dollars) was estimated to cost $\$ $3.3 million. While the capital expense of the EB accelerator systems was higher than GAC, the accelerator EB treatment would result in destruction of the PFAS and not just sequestration of PFAS to form a new waste stream that requires further treatment or disposal. The operating cost to destroy the PFAS via 400 kw EB system was less than $\$ $1000/kg of PFAS destroyed when treating at a 20 mg/L PFAS concentration, compared to GAC with operating costs that calculated at $\$ $27,530 per kg of PFAS sequestered when treating 100 μg/L PFOA and PFOS combined concentration.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗