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DOE OSTI2019

Power–Law Feature of Structure in Metallic Glasses

The atomic packing in metallic glasses (MGs) is a long-standing issue. We investigate the atomic packing on different length scales for various MGs by X-ray diffraction and small-angle X-ray scattering techniques. Our findings are that (1) a noncubic power–law relationship exists between both normalized average basic volume (Va = M / (ρ × N), where N is the Avogadro constant and M and ρ are the molar mass and density of the sample, respectively) and the center of mass of the first four peaks (qi) of structural factors in reciprocal space, having an exponent of about 2.52 ± 0.15 on the length scale of about 2.2–3.1 Å for 25 studied MGs, (2) a power–law relationship of the normalized scattering intensity vs q vector has an exponent of about 2.62 ± 0.12 on the length scale of about 250–785 Å for 5 studied MGs, and (3) in contrast, normalization of Va and ri (the center of mass of the first four peaks of pair correlation functions) in real space for 25 studied MGs reveals an exponent close to 3, similar to crystals. This discrepancy is elucidated by the fact that the pair correlation functions link with the atomic distribution along the radial direction but neglect how they are spatially packed on each shell. The perspective of the power–law relations on both length scales for the studied MGs deepens the understanding of the atomic packing structures in MGs.

36 MATERIALS SCIENCE↗

DOE OSTI2025

Blue Carbon Stocks Along the Pacific Coast of North America Are Mainly Driven by Local Rather Than Regional Factors

Coastal wetlands, including seagrass meadows, emergent marshes, mangroves, and temperate tidal swamps, can efficiently sequester and store large quantities of sediment organic carbon (SOC). However, SOC stocks may vary by ecosystem type and along environmental or climate gradients at different scales. Quantifying such variability is needed to improve blue carbon accounting, conservation effectiveness, and restoration planning. We analyzed SOC stocks in 1,284 sediment cores along >6,500 km of the Pacific coast of North America that included large environmental gradients and multiple ecosystem types. Tidal wetlands with woody vegetation (mangroves and swamps) had the highest mean stocks to 1 m depth (357 and 355 Mg ha −1 , respectively), 45% higher than marshes (245 Mg ha −1 ), and more than 500% higher than seagrass (68 Mg ha −1 ). Unvegetated tideflats, though not often considered a blue carbon ecosystem, had noteworthy stocks (148 Mg ha −1 ). Stocks increased with tidal elevation and with fine (<63 μm) sediment content in several ecosystems. Stocks also varied by dominant plant species within individual ecosystem types. At larger scales, marsh stocks were lowest in the Sonoran Desert region of Mexico, and swamp stocks differed among climate zones; otherwise stocks showed little correlation with ecoregion or latitude. More variability in SOC occurred among ecosystem types, and at smaller spatial scales (such as individual estuaries), than across regional climate gradients. These patterns can inform coastal conservation and restoration priorities across scales where preserving stored carbon and enhancing sequestration helps avert greenhouse gas emissions and maintains other vital ecosystem services.

emergent marsh↗

DOE OSTI2024

What Controls Crystal Diversity and Microphysical Variability in Cirrus Clouds?

Abstract Variability of ice microphysical properties like crystal size and density in cirrus clouds is important for climate through its impact on radiative forcing, but challenging to represent in models. For the first time, recent laboratory experiments of particle growth (tied to crystal morphology via deposition density) are combined with a state‐of‐the‐art Lagrangian particle‐based microphysics model in large‐eddy simulations to examine sources of microphysical variability in cirrus. Simulated particle size distributions compare well against balloon‐borne observations. Overall, microphysical variability is dominated by variability in the particles' thermodynamic histories. However, diversity in crystal morphology notably increases spatial variability of mean particle size and density, especially at mid‐levels in the cloud. Little correlation between instantaneous crystal properties and supersaturation occurs even though the modeled particle morphology is directly tied to supersaturation based on laboratory measurements. Thus, the individual thermodynamic paths of each particle, not the instantaneous conditions, control the evolution of particle properties.

54 ENVIRONMENTAL SCIENCES↗

DOE OSTI2021

Identification of localized radiation damage in power MOSFETs using EBIC imaging

The rapidly increasing use of electronics in high-radiation environments and the continued evolution in transistor architectures and materials demand improved methods to characterize the potential damaging effects of radiation on device performance. Here, electron-beam-induced current is used to map hot-carrier transport in model metal-oxide semiconductor field-effect transistors irradiated with a 300 KeV focused He + beam as a localized line spanning across the gate and bulk Si. By correlating the damage to the electronic properties and combining these results with simulations, the contribution of spatially localized radiation damage on the device characteristics is obtained. Furthermore, this identified damage, caused by the He + beam, is attributed to localized interfacial P b centers and delocalized positive fixed-charges, as surmised from simulations. Comprehension of the long-term interaction and mobility of radiation-induced damage are key for future design of rad-hard devices.

73 NUCLEAR PHYSICS AND RADIATION PHYSICS↗

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 OSTI2024

Origin of spin-driven ferroelectricity and effect of external pressure on the complex magnetism of the 6⁢ H perovskite Ba 3 ⁢Ho⁢Ru 2⁢ O 9

The compound Ba 3 HoRu 2 O 9 magnetically orders at 50 K (T N1 ), followed by another complex magnetic ordering at 10.2 K (T N2 ). The second magnetic phase transition was characterized by the coexistence of two competing magnetic ground states associated with two different magnetic wave vectors (K 1 = 0.5 0 0 and K 2 = 0.25 0.25 0). The multiferroicity and magnetoelectric coupling were predicted below T N2 in these 4d-based materials. Here, in this work, we have discussed the origin of spin-driven ferroelectricity, which is not known yet, and the nature of magnetoelectric domains. We have investigated the compound through time-of-flight neutron diffraction, synchrotron x-ray diffraction (XRD), ac susceptibility, frequency-dependent complex dielectric spectroscopy, and dc magnetization under external pressure. We have demonstrated that the noncollinear structure involving two different magnetic ions, Ru (4d) and Ho (4f), breaks the spatial inversion symmetry via inverse Dzyaloshinskii-Moriya (DM) interaction through strong 4d-4f magnetic correlation, which shifts the oxygen atoms and results in nonzero polarization. Such an observation of inverse DM interaction from two different magnetic ions which cause ferroelectricity is rarely observed. The stronger spin-orbit coupling of 4d orbital might play a major role in creating DM interaction of noncollinear spins. We have systematically studied the spin and dipolar dynamics, which exhibit intriguing behavior with shorter coherence lengths of second magnetic phase associated with the k 2 wave vector. The results manifest the development of finite-size magnetoelectric domains instead of true long-range ordering, which justifies the experimentally obtained low value of ferroelectric polarization. The lattice parameters and volume show a sharp anomaly at T N2 obtained by analyzing the temperature-dependence XRD, which is consistent with the ferroelectric transition, predicting a noncentrosymmetric space group, $P\bar{6}2c$, for this compound. Furthermore, we have investigated the effect of external pressure on this complex magnetism. The result reveals an enhancement of ordering temperature by the application of external pressure (~1.6 K/GPa). The external pressure might favor stabilizing the magnetic ground state associated with second magnetic phase. Our study shows an unconventional mechanism of spin-driven ferroelectricity involving inverse DM interaction between Ru (4d) and Ho (4f) magnetic ions due to strong 4d-4f cross coupling.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗

DOE OSTI2020

Fermi Large Area Telescope Fourth Source Catalog

We present the fourth Fermi Large Area Telescope catalog (4FGL) of γ-ray sources. Based on the first eight years of science data from the Fermi Gamma-ray Space Telescope mission in the energy range from 50 MeV to 1 TeV, it is the deepest yet in this energy range. Relative to the 3FGL catalog, the 4FGL catalog has twice as much exposure as well as a number of analysis improvements, including an updated model for the Galactic diffuse γ-ray emission, and two sets of light curves (one-year and two-month intervals). The 4FGL catalog includes 5064 sources above 4σ significance, for which we provide localization and spectral properties. Seventy-five sources are modeled explicitly as spatially extended, and overall, 358 sources are considered as identified based on angular extent, periodicity, or correlated variability observed at other wavelengths. For 1336 sources, we have not found plausible counterparts at other wavelengths. More than 3130 of the identified or associated sources are active galaxies of the blazar class, and 239 are pulsars.

79 ASTRONOMY AND ASTROPHYSICS↗

DOE OSTI2016

Probing the gamma-ray variability in 3C 279 using broad-band observations

In this study, we present the results of a broad-band radio-to-GeV observing campaign organized to get a better understanding of the radiation processes responsible for the γ-ray flares observed in 3C 279. The total intensity and polarization observations of the source were carried out between 2013 December 28 and 2014 January 03 using the Fermi-Large Area Telescope, Swift-XRT, Swift-UVOT, and Korean VLBI Network telescopes. A prominent flare observed in the optical/near-UV passbands was found to be correlated with a concurrent γ-ray flare at a confidence level >95 percent, which suggests a co-spatial origin of the two. Moreover, the flaring activity in the two regimes was accompanied by no significant spectral variations. A peak in the X-ray light curve coincides with the peaks of the fractional polarization curves at 43 and 86 GHz radio bands. No prominent variation was noticed for the total intensity and the electric vector position angle observations at radio bands during this period. We noticed a possible hint of steepening of the radio spectrum with an increase in percentage polarization, which suggests that the radio polarization variations could be simply due to a spectral change. In a simple scenario, the correlated optical/γ-ray flares could be caused by the same population of emitting particles. The coincidence of the increase in radio polarization with the X-ray flux supports the picture that X-rays are produced via inverse-Compton scattering of radio photons. Finally, the observed fractional variability for the γ-ray flare ~0.23 does not exceed that in the optical regime, which is inconsistent with what we usually observe for 3C 279; it could be due to different dependencies of the magnetic field and the external radiation field energy density profiles along the jet.

3C 279, gamma-rays↗

DOE OSTI2018

Multiple rare-earth ion environments in amorphous ( G d 2 O 3 ) 0.230 ( P 2 O 5 ) 0.770 revealed by gadolinium K -edge anomalous x-ray scattering

A Gd K-edge anomalous X-ray scattering (AXS) study is performed on the rare-earth (R) phosphate glass, (Gd 2 O 3 ) 0.230 (P 2 O 5 ) 0.770 , in order to determine Gd…Gd separations in its local structure. The minimum rare-earth separation is of particular interest given that the optical properties of these glasses can quench when rare-earth ions become too close to each other. To this end, a weak Gd…Gd pairwise correlation is located at 4.2(1) Å which is representative of a meta-phosphate R…R separation. More intense first neighbor Gd…Gd pairwise correlations are found at the larger radial distributions, 4.8(1) Å, 5.1(1) Å and 5.4(1) Å. These reflect a mixed ultra-phosphate and meta-phosphate structural character, respectively. A second neighbor Gd…Gd pairwise correlation lies at 6.6(1) Å which is indicative of meta-phosphate structures. Meta- and ultra-phosphate classifications are made by comparing the R…R separations against those of rare-earth phosphate crystal structures, R(PO 3 ) 3 and RP 5 O 14 respectively, or difference pair distribution function (ΔPDF) features determined on similar glasses using difference neutron scattering methods. The local structure of this glass is therefore found to display multiple rare-earth ion environments, presumably because its composition lies between these two stoichiometric formulae. These Gd…Gd separations are well resolved in the ΔPDFs that represent the AXS signal. Indeed, the spatial resolution is so good that it also enables the identification of R…X (X = R, P, O) pairwise correlations up to r ~ 9 Å; their average separations lie at r ~ 7.1(1) Å, 7.6(1) Å 7.9(1) Å, 8.4(1) Å and 8.7(1) Å. This is the first report of a Gd K-edge AXS study on an amorphous material. Its demonstrated ability to characterize the local structure of a glass up to such a long-range of r, heralds exciting prospects for AXS studies on other ternary non-crystalline materials. However, the technical challenge of such an experiment should not be underestimated, as is highlighted in this work where probing AXS signal near the Gd K-edge is found to produce inelastic X-ray scattering that precludes the normal AXS methods of data processing. Furthermore, it is shown that AXS results are not only tractable but they also reveal local structure of rare-earth phosphate glasses that is important from a materials-centered perspective and which could not be obtained by other materials characterization methods.

36 MATERIALS SCIENCE↗

DOE OSTI2026

Ultrafast nano-imaging and nano-spectroscopy

Ultrafast pump–probe nano-imaging combines scanning probe-based optical near-field microscopy with ultrafast spectroscopy to enable imaging with deep sub-wavelength spatial resolution, femtosecond temporal resolution and simultaneous spectral resolution. Ultrafast nano-imaging has gained increased attention for its ability to provide far-from-equilibrium excitation and excited-state contrast. With coherent and nonlinear probing, coupled electron, spin and lattice dynamics on elementary timescale and length scale can be resolved. Through nano-movies, ultrafast nano-imaging visualizes correlated quantum dynamics underlying the properties of solid-state materials, semiconductors, molecular electronic, photonic, photovoltaic and other functional materials. With nanometre spatial resolution, this method probes elementary dynamic processes across multiple length scales that are otherwise obscured in conventional ultrafast spectroscopy in which heterogeneities are spatially averaged. Furthermore, this Primer describes the theoretical background and experimental implementation of ultrafast nano-imaging; signal interpretation and modelling; representative examples and a perspective for the future development of the field.

Microscopy↗

DOE OSTI2018

Spatially Resolved Recombination Analysis of CuIn $_\text{x}$ Ga $_\text{1-x}$ Se $_{2}$ Absorbers With Alkali Postdeposition Treatments

In this contribution, we probe spatial variations in charge-carrier recombination in CuIn x Ga 1-x Se 2 (CIGS) absorbers grown on soda-lime glass (SLG) and alkali-free sapphire substrates with NaF and KF postdeposition treatments (PDTs). Temperature-and illumination-dependent device measurements are used to track interface recombination and recombination in the quasi-neutral region. The analysis of these data reveals that the benefit of alkali PDTs depends on the substrate: interface recombination is reduced in devices grown on sapphire substrates, whereas recombination in the quasi-neutral regions is reduced in devices grown on SLG substrates. Cathodoluminescence (CL) spectrum imaging is used to study the spatial distribution of recombination with respect to the grain structure. The grain-boundary CL contrast is similar in films with no PDT, NaF PDT, or KF PDT. A reduced grain-boundary contrast is observed with a NaF + KF PDT; however, suggesting a reduced recombination strength at the grain boundaries (GBs) for combined NaF + KF treatment. CL spectra indicate band tailing, consistent with the fluctuating potential model. Fluctuating potentials are believed to reduce open-circuit voltage, but their spatial distribution has not been studied. Here, CL spectrum imaging data are used to generate maps of the root-mean-square value of the potential energy fluctuations-γ. These maps reveal a bimodal ..gamma.. distribution for all samples: ..gamma.. is generally in the range ~15-50 meV or ~100-180 meV. The higher ..gamma.. range is more significantly affected by the PDTs; after the PDTs, it is strongly correlated with GBs. The lower ..gamma.. range is correlated with higher emission intensity regions, typically grain interiors, and increases in area fraction after the PDTs. These results demonstrate how spatially resolved luminescence and device characterization measurements can be used to monitor changes in recombination in CIGS films and photovoltaic devices. Such measurements can complement empirical device optimization and help improve device performance.

14 SOLAR ENERGY↗

DOE OSTI2023

Nonempirical Range-Separated Hybrid Functional with Spatially Dependent Screened Exchange

Electronic structure calculations based on density functional theory (DFT) have successfully predicted numerous ground-state properties of a variety of molecules and materials. However, exchange and correlation functionals currently used in the literature, including semilocal and hybrid functionals, are often inaccurate to describe the electronic properties of heterogeneous solids, especially systems composed of building blocks with large dielectric mismatch. Here, in this study, we present a dielectric-dependent range-separated hybrid functional, screened-exchange range-separated hybrid (SE-RSH), for the investigation of heterogeneous materials. We define a spatially dependent fraction of exact exchange inspired by the static Coulomb-hole and screened-exchange (COHSEX) approximation used in many-body perturbation theory, and we show that the proposed functional accurately predicts the electronic structure of several nonmetallic interfaces, three- and two-dimensional, pristine, and defective solids and nanoparticles.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

DOE OSTI2018

Spatial analysis of concentrations of multiple air pollutants using NASA DISCOVER-AQ aircraft measurements: Implications for exposure assessment

Highlights: • Aircraft measurements showed spatially varying relations of multiple air pollutants. • NO{sub x}, toluene, and xylenes/ethylbenzene were reasonable proxies of traffic and urban air pollution. • Between-pollutant concentration correlations and ratios varied by space. • Multiple pollutant relations provided insights for exposure assessment and multipollutant epidemiology. In recent years, multipollutant approaches have been employed to investigate the association with health outcomes to better represent real-world conditions than more traditional analysis that considers a single pollutant. With regard to the exposure assessment of a mixture of air pollutants, it is critical to understand the spatial variability in multipollutant relations in order to assess their potential health implications. In this study, we investigated the spatial relations of multiple pollutant concentrations (i.e., NO{sub x}, NO{sub y}, black carbon, carbon monoxide, acetaldehyde, formaldehyde, toluene, xylenes/ethylbenzene, ozone, water-soluble organic carbon, and aerosol extinction) observed from the P-3B aircraft in the 2011 NASA field campaign in Baltimore/Washington D.C. areas during July 2011. The between-pollutant Pearson correlations and Z-scores (calculated from log-transformed concentrations) between near-highways and non-highways and between near-urban centers and non-urban centers varied by pollutant pair and space. We found generally lower correlations between NO{sub x} and other pollutants for near-highways (average r = 0.36) than for non-highways (average r = 0.41) and also for non-urban centers (average r = 0.37) than for near-urban centers (average r = 0.41). This indicated that the temporal associations between NO{sub x} and health outcomes might be less affected by other pollutants, which were also related to same health outcomes, for near-highways and non-urban centers. The analysis of between-pollutant Z-scores showed varying spatial relations for popular traffic-related pollutants with the Z-score differences of 0.43 (NO{sub x}-carbon monoxide), 0.29 (NO{sub x}-black carbon), and 0.17 (black carbon-carbon monoxide) between near-highways and non-highways. This result exhibited heterogeneous traffic-related pollutant mixtures with the proximity to highways, potentially leading to the diverse extent of health associations. Furthermore, a mixed effects model presented pollutant-specific associations between the concentrations and the proximity to highways and urban centers, showing larger declines for NO{sub x}, xylenes/ethylbenzene, toluene, and NO{sub y} than those for the pollutants related to secondary pollutant formation. The model also demonstrated the different sensitivity of each pollutant to meteorological parameters, which may modify the spatial and temporal variability in the relations between the pollutants. Our findings provide insights for exposure assessment studies to better understand the cumulative health consequences associated with multiple air pollutants simultaneously.

54 ENVIRONMENTAL SCIENCES↗

DOE OSTI2016

Organic-matter decomposition along a temperature gradient in a forested headwater stream

Here, we used a natural temperature gradient in Walker Branch, a spring-fed forested stream in eastern Tennessee, USA, to examine the influence of temperature on organic-matter decomposition. These upstream sites are warmer than downstream sites in winter and are cooler than downstream sites in summer. We used a cotton-strip assay to examine breakdown of a substrate of uniform quality (95% cellulose) along the temperature gradient monthly for 2 y and litter bags to examine the interactive effects of leaf-litter quality (labile red maple [Acer rubrum] and tulip poplar [Liriodendron tulipifera], and less labile white oak [Quercus alba]), invertebrates, and temperature on breakdown rates along the downstream temperature gradient for 90 d in winter. Cotton-strip tensile loss and leaf-litter breakdown rates were highly variable. Tensile-loss rates likely were driven by a combination of daily and diel temperature, discharge, streamwater nutrients that varied seasonally and spatially along the temperature gradient. Leaf litter breakdown rates tended to be faster in warmer upstream sites (red maple = 0.0452/d, tulip poplar = 0.0376/d, white oak = 0.0142/d) and slower in cooler downstream sites (red maple = 0.0312/d, tulip poplar = 0.0236/d, white oak = 0.0107/d), and breakdown rates were positively correlated with total invertebrate density. Furthermore, temperature sensitivity of decomposition was similar among the 3 litter types. These results highlight the high degree of spatial and temporal heterogeneity that can exist for ecosystem processes and their drivers. Quantifying this heterogeneity is important when scaling functional metrics to stream and watershed scales and for understanding how organic-matter processing will respond to the warmer streamwater temperatures expected as a result of global climate change.

59 BASIC BIOLOGICAL SCIENCES↗

DOE OSTI2023

Spin skyrmion gaps as signatures of strong-coupling insulators in magic-angle twisted bilayer graphene

Abstract The flat electronic bands in magic-angle twisted bilayer graphene (MATBG) host a variety of correlated insulating ground states, many of which are predicted to support charged excitations with topologically non-trivial spin and/or valley skyrmion textures. However, it has remained challenging to experimentally address their ground state order and excitations, both because some of the proposed states do not couple directly to experimental probes, and because they are highly sensitive to spatial inhomogeneities in real samples. Here, using a scanning single-electron transistor, we observe thermodynamic gaps at even integer moiré filling factors at low magnetic fields. We find evidence of a field-tuned crossover from charged spin skyrmions to bare particle-like excitations, suggesting that the underlying ground state belongs to the manifold of strong-coupling insulators. From the spatial dependence of these states and the chemical potential variation within the flat bands, we infer a link between the stability of the correlated ground states and local twist angle and strain. Our work advances the microscopic understanding of the correlated insulators in MATBG and their unconventional excitations.

36 MATERIALS SCIENCE↗

DOE OSTI2023

Co-regulation of water and energy in the spatial heterogeneity of drought resistance and resilience

Vegetation resistance and resilience to drought are linked to the stability of terrestrial ecosystems under climate change. However, the factors driving the spatial heterogeneity in drought resistance and resilience remain poorly understood. In the study, we utilized multiple satellite-derived vegetation indices to calculate and analyze changes in drought resistance and resilience across various biomes worldwide. Results indicated that drought resistance showed a significant increase with the increase in water availability, but no significant relationship was observed between drought resistance and energy. In contrast, drought resilience exhibited a significant increase with an increase in energy rather than in water. Furthermore, a negative correlation was observed between drought resistance and resilience across different biomes worldwide, indicating a trade-off between resistance and resilience. However, the strength of the negative correlation varied based on water and energy conditions. These findings provide compelling evidence that water and energy co-regulated the spatial heterogeneity in drought resistance and resilience across the globe. The robust linear relationship between drought resistance and resilience and available water and energy demonstrated in our study is critical to accurately predicting and assessing the impact of climate change on vegetation growth and terrestrial carbon cycling in the future.

54 ENVIRONMENTAL SCIENCES↗

DOE OSTI2018

Intermolecular structural correlations in model globular and unconcatenated ring polymer liquids

We employ the field theoretic polymer integral equation theory to construct a segment-level theory for the thermodynamics and pair structure of dense liquids of interpenetrating ring polymers and a simple globule model. The latter is defined by a fractal mass distribution on all internal length scales with an exponent equal to the spatial dimension (d F = d s = 3). In an isochoric ensemble the dimensionless compressibility and pressure is predicted to vary exponentially with macromolecular volume fraction. An intermolecular correlation hole exists down to small length scales. This model appears to be useful for a recently studied experimental soft nanoparticle suspension, and also serves as a reference system for our analysis of ring liquids. Motivated by simulations, a two-fractal exponent ring model is adopted for the intramolecular structure factor. At smaller lengths it describes chain-like macromolecules, while on larger scales it corresponds to a space-filling object in the sense that d F = d s = 3. The crossover between these two regimes is of order the entanglement length of the linear chain analog. Based on a constant compressibility ensemble, the effective volume fraction grows at intermediate values of degree of polymerization (N), and crosses over to a very slow logarithmic growth at large N. A weaker intermolecular correlation hole is predicted. The number of nearest neighbor rings increases dramatically at small N, akin to linear chain melts, but then tends to saturate at large N, in accord with simulations. We determine that the tools developed may be relevant for other partially interpenetrating soft objects such as core–shell nanogels or microgels.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

DOE OSTI2026

Automatic Calibration and Health Monitoring of Infrastructure Sensors

Smart transportation infrastructure relies on networks of heterogeneous sensors - cameras, radars, and lidars - continuously monitoring traffic conditions. However, executing the initial spatial calibration of multiple sensors and the subsequent health monitoring presents significant operational challenges. Environmental factors, mechanical vibrations, and gradual drift cause spatial misalignment, degrading fusion performance and tracking accuracy. Traditional calibration approaches require manual intervention with specialized targets or survey equipment, resulting in service interruptions and high maintenance costs. This work presents an automated framework for initial calibration and continuous health monitoring without human intervention or service disruption. Our approach addresses two critical problems: (1) detecting when sensors become miscalibrated during operation, and (2) automatically re-establishing spatial alignment using only operational traffic data. The health monitoring component analyzes measurement innovations - differences between sensor observations and predicted object states - to detect systematic biases indicative of calibration drift. By computing bias magnitude, directional consistency, and rejection rates, the system identifies miscalibrations as small as 0.5 meters. Unlike traditional methods requiring known calibration targets, our diagnostic operates continuously on live traffic observations, enabling early detection before fusion quality degrades. The automatic recalibration algorithm leverages overlapping sensor fields-of-view and temporal correlation of vehicle observations. Using graph-based optimization, the system automatically discovers which sensor pairs observe common regions, estimates pairwise spatial transformations using RANSAC-based robust estimation, and jointly optimizes all sensor poses through bundle adjustment. The framework handles practical deployment challenges, including different sensor sampling rates (1-10 Hz), varying installation positions, unknown orientations, and limited overlap regions (>10%). When approximate sensor positions are available from installation surveys (+/-1m accuracy), the algorithm additionally estimates sensor orientations, refining both position and rotation to sub-meter and sub-degree accuracy. We validate the framework on multi-hour traffic datasets from six heterogeneous sensors with sampling rates ranging from 1 Hz to 10 Hz. Results demonstrate successful calibration even with sparse overlap (<20%) and automatic detection of miscalibrations exceeding 0.8 meters. This work enables a "deploy-and-forget" sensor infrastructure that maintains calibration autonomously, reducing maintenance costs while improving tracking accuracy. The techniques generalize beyond transportation to any multi-sensor monitoring application requiring robust spatial alignment, including smart cities, industrial monitoring, and surveillance systems.

24 POWER TRANSMISSION AND DISTRIBUTION↗