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DOE OSTI2024

Brain‐age prediction: Systematic evaluation of site effects, and sample age range and size

Abstract Structural neuroimaging data have been used to compute an estimate of the biological age of the brain (brain‐age) which has been associated with other biologically and behaviorally meaningful measures of brain development and aging. The ongoing research interest in brain‐age has highlighted the need for robust and publicly available brain‐age models pre‐trained on data from large samples of healthy individuals. To address this need we have previously released a developmental brain‐age model. Here we expand this work to develop, empirically validate, and disseminate a pre‐trained brain‐age model to cover most of the human lifespan. To achieve this, we selected the best‐performing model after systematically examining the impact of seven site harmonization strategies, age range, and sample size on brain‐age prediction in a discovery sample of brain morphometric measures from 35,683 healthy individuals (age range: 5–90 years; 53.59% female). The pre‐trained models were tested for cross‐dataset generalizability in an independent sample comprising 2101 healthy individuals (age range: 8–80 years; 55.35% female) and for longitudinal consistency in a further sample comprising 377 healthy individuals (age range: 9–25 years; 49.87% female). This empirical examination yielded the following findings: (1) the accuracy of age prediction from morphometry data was higher when no site harmonization was applied; (2) dividing the discovery sample into two age‐bins (5–40 and 40–90 years) provided a better balance between model accuracy and explained age variance than other alternatives; (3) model accuracy for brain‐age prediction plateaued at a sample size exceeding 1600 participants. These findings have been incorporated into CentileBrain ( https://centilebrain.org/#/brainAGE2 ), an open‐science, web‐based platform for individualized neuroimaging metrics.

60 APPLIED LIFE SCIENCES↗

DOE OSTI2021

Long- and short-range correlations and their event-scale dependence in high-multiplicity pp collisions at $ \sqrt{s} $ = 13 TeV

Two-particle angular correlations are measured in high-multiplicity proton-proton collisions at √s = 13 TeV by the ALICE Collaboration. The yields of particle pairs at short-(Δη ~ 0) and long-range (1.6 < |Δη| < 1.8) in pseudorapidity are extracted on the near-side (Δ~ 0). They are reported as a function of transverse momentum (p T ) in the range 1 < p T < 4 GeV/c. Furthermore, the event-scale dependence is studied for the first time by requiring the presence of high-p T leading particles or jets for varying p T thresholds. The results demonstrate that the long-range “ridge” yield, possibly related to the collective behavior of the system, is present in events with high-p T processes as well. The magnitudes of the short- and long-range yields are found to grow with the event scale. The results are compared to EPOS LHC and PYTHIA 8 calculations, with and without string-shoving interactions. It is found that while both models describe the qualitative trends in the data, calculations from EPOS LHC show a better quantitative agreement for the p T dependency, while overestimating the event-scale dependency.

72 PHYSICS OF ELEMENTARY PARTICLES AND FIELDS↗

DOE OSTI2024

Impact of the cosmic neutrino background on long-range force searches

Light bosons can mediate long-range forces. We show that light bosonic mediators interacting with a background medium, in particular, with the cosmic neutrino background (CνB), may induce medium-dependent masses which could effectively screen long-range forces from detection. This leads to profound implications for long-range force searches in e.g. the Eöt-Wash, MICROSCOPE, and lunar laser-ranging (LLR) experiments. For instance, we find that when the coupling of the mediator to neutrinos is above 3 × 10 −10 or 5 × 10 −13 , bounds from LLR and experiments employing the Sun as an attractor, respectively, would be entirely eliminated. Larger values of the coupling can also substantially alleviate bounds from searches conducted at shorter distances.

79 ASTRONOMY AND ASTROPHYSICS↗

DOE OSTI2019

Binocular high dynamic range imaging system based on digital micromirror device

In the applications of scientific imaging and space exploration, the dynamic range of imaging systems is usually required to reach more than 120 dB. In order to observe a highly dynamic scene in real time, we designed an imaging system based on a digital micromirror device (DMD) that is used as a spatial light modulator. First, we designed a binocular highly dynamic light-adjusting system based on a DMD according to the DMD’s optical structure. Second, in order to realize the registration between the micromirrors of a DMD and pixels of the two cameras, a pixel-matching algorithm was developed. Finally, we introduce a novel light-adjusting algorithm that can recover the highly dynamic data of the dynamic scene. Experiments showed that the deviation between the DMD and the two cameras is reduced to 0.48 pixels after correction, and that bright and dark targets in a high-dynamic-range scene can both be displayed simultaneously in one image with high quality after light adjustment. The dynamic range of the system is theoretically 209 dB, which meets the requirements of high-dynamic-range observation.

42 ENGINEERING↗

DOE OSTI2012

A Beam-Specific Planning Target Volume (PTV) Design for Proton Therapy to Account for Setup and Range Uncertainties

Purpose: To report a method for explicitly designing a planning target volume (PTV) for treatment planning and evaluation in heterogeneous media for passively scattered proton therapy and scanning beam proton therapy using single-field optimization (SFO). Methods and Materials: A beam-specific PTV (bsPTV) for proton beams was derived by ray-tracing and shifting ray lines to account for tissue misalignment in the presence of setup error or organ motion. Range uncertainties resulting from inaccuracies in computed tomography-based range estimation were calculated for proximal and distal surfaces of the target in the beam direction. The bsPTV was then constructed based on local heterogeneity. The bsPTV thus can be used directly as a planning target as if it were in photon therapy. To test the robustness of the bsPTV, we generated a single-field proton plan in a virtual phantom. Intentional setup and range errors were introduced. Dose coverage to the clinical target volume (CTV) under various simulation conditions was compared between plans designed based on the bsPTV and a conventional PTV. Results: The simulated treatment using the bsPTV design performed significantly better than the plan using the conventional PTV in maintaining dose coverage to the CTV. With conventional PTV plans, the minimum coverage to the CTV dropped from 99% to 67% in the presence of setup error, internal motion, and range uncertainty. However, plans using the bsPTV showed minimal drop of target coverage from 99% to 94%. Conclusions: The conventional geometry-based PTV concept used in photon therapy does not work well for proton therapy. We investigated and validated a beam-specific PTV method for designing and evaluating proton plans.

62 RADIOLOGY AND NUCLEAR MEDICINE↗

DOE OSTI2013

Statistical Assessment of Proton Treatment Plans Under Setup and Range Uncertainties

Purpose: To evaluate a method for quantifying the effect of setup errors and range uncertainties on dose distribution and dose–volume histogram using statistical parameters; and to assess existing planning practice in selected treatment sites under setup and range uncertainties. Methods and Materials: Twenty passively scattered proton lung cancer plans, 10 prostate, and 1 brain cancer scanning-beam proton plan(s) were analyzed. To account for the dose under uncertainties, we performed a comprehensive simulation in which the dose was recalculated 600 times per given plan under the influence of random and systematic setup errors and proton range errors. On the basis of simulation results, we determined the probability of dose variations and calculated the expected values and standard deviations of dose–volume histograms. The uncertainties in dose were spatially visualized on the planning CT as a probability map of failure to target coverage or overdose of critical structures. Results: The expected value of target coverage under the uncertainties was consistently lower than that of the nominal value determined from the clinical target volume coverage without setup error or range uncertainty, with a mean difference of −1.1% (−0.9% for breath-hold), −0.3%, and −2.2% for lung, prostate, and a brain cases, respectively. The organs with most sensitive dose under uncertainties were esophagus and spinal cord for lung, rectum for prostate, and brain stem for brain cancer. Conclusions: A clinically feasible robustness plan analysis tool based on direct dose calculation and statistical simulation has been developed. Both the expectation value and standard deviation are useful to evaluate the impact of uncertainties. The existing proton beam planning method used in this institution seems to be adequate in terms of target coverage. However, structures that are small in volume or located near the target area showed greater sensitivity to uncertainties.

62 RADIOLOGY AND NUCLEAR MEDICINE↗

DOE OSTI2022

Low temperature upcycling of polyethylene to gasoline range chemicals: Hydrogen transfer and heat compensation to endothermic pyrolysis reaction over zeolites

Selective production of gasoline ranged chemicals were of great interest in the field of plastic upcycling. Here this work reports exothermic hydrogen transfer reaction which was observed when HY zeolite was adopted to catalytic pyrolyze the polyethylene to gasoline ranged chemicals, while it was not observed when H-ZSM5 was used as catalyst. Both zeolite catalysts could significantly bring down the reaction temperature from 500 to 300–350 °C. TG-FITR analysis revealed that products obtained with HY zeolites were dominated with saturated hydrocarbons as compared to H-ZSM5 where the combination of alkanes, alkenes, and aromatics was obtained. In addition to the formation of saturated compounds, the TG-DSC analysis confirmed that, over the HY zeolites, the endothermic hydrogen transfer reaction of olefins occurred along with the pyrolysis of LDPE visibly when the zeolite ratio in the zeolite/polyethylene mixture exceeded 50% by mass. The TG results also indicated that the polyethylene undergone nearly 100% converted with very few residues. Further product analysis from batch pyrolysis by GC-MS confirmed that gasoline ranged iso-alkanes were produced over HY zeolite. This study highlighted that coupling exothermic hydrogen transfer reactions with endothermic pyrolysis could be an energy-efficient way of producing gasoline ranged chemicals. Chemical upcycling of plastics is tunable by using different zeolite combinations for the formation of desired products.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

DOE OSTI2016

Short- and medium-range order in Sb–Se glasses

Neutron diffraction measurements were performed to investigate the structure of Sb{sub x}Se{sub 100−x} bulk glasses with x=5, 10, 15, 20 and 25 at% Sb. The total pair distribution functions show two peaks at 2.36 Å and 2.64 Å, which are attributed to Se–Se and Sb–Se bonds, respectively. The coordination numbers calculated from these peaks indicate that Sb atoms are three-coordinated and Se atoms are two-coordinated for all the above compositions. However, the composition dependences of the first two peaks in the structure factors show an obvious change between 15 and 20 at% Sb, indicating that the medium-range structure is changed in this range of Sb content. In order to elucidate the medium-range structure, reverse Monte Carlo simulation was used with coordination number constraints. The structure models consisting of a mixture of the SbSe{sub 3/2} network and Se{sub n} chain clusters were in good agreement with neutron diffraction data for Se-rich glass (5, 10 and 15 at% Sb). On the other hand, a better fit was obtained for Sb{sub 25}Se{sub 75} glass with a model based on the network structure formed by connected SbSe{sub 3} units. - Graphical abstract: A 50 Å slice of the RMC configuration for Sb{sub 15}Se{sub 85} glass. - Highlights: • Sb atoms are three-coordinated and Se atoms are two-coordinated. • The medium-range structure changes between 15 and 20 at%. • The phase-separation tendency is observed in Se-rich glasses.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

DOE OSTI2013

Predicting the oral uptake efficiency of chemicals in mammals: Combining the hydrophilic and lipophilic range

Environmental risk assessment requires models for estimating the bioaccumulation of untested compounds. So far, bioaccumulation models have focused on lipophilic compounds, and only a few have included hydrophilic compounds. Our aim was to extend an existing bioaccumulation model to estimate the oral uptake efficiency of pollutants in mammals for compounds over a wide K{sub ow} range with an emphasis on hydrophilic compounds, i.e. compounds in the lower K{sub ow} range. Usually, most models use octanol as a single surrogate for the membrane and thus neglect the bilayer structure of the membrane. However, compounds with polar groups can have different affinities for the different membrane regions. Therefore, an existing bioaccumulation model was extended by dividing the diffusion resistance through the membrane into an outer and inner membrane resistance, where the solvents octanol and heptane were used as surrogates for these membrane regions, respectively. The model was calibrated with uptake efficiencies of environmental pollutants measured in different mammals during feeding studies combined with human oral uptake efficiencies of pharmaceuticals. The new model estimated the uptake efficiency of neutral (RMSE = 14.6) and dissociating (RMSE = 19.5) compounds with logK{sub ow} ranging from − 10 to + 8. The inclusion of the K{sub hw} improved uptake estimation for 33% of the hydrophilic compounds (logK{sub ow} < 0) (r{sup 2} = 0.51, RMSE = 22.8) compared with the model based on K{sub ow} only (r{sup 2} = 0.05, RMSE = 34.9), while hydrophobic compounds (logK{sub ow} > 0) were estimated equally by both model versions with RMSE = 15.2 (K{sub ow} and K{sub hw}) and RMSE = 15.7 (K{sub ow} only). The model can be used to estimate the oral uptake efficiency for both hydrophilic and hydrophobic compounds. -- Highlights: ► A mechanistic model was developed to estimate oral uptake efficiency. ► Model covers wide logK{sub ow} range (- 10 to + 8) and several mammalian species. ► K{sub ow} and the heptane water partition coefficient K{sub hw} were combined. ► K{sub ow} and K{sub hw} reflect the inner and the outer membrane diffusion resistance. ► Combining K{sub ow} and K{sub hw} improved uptake estimation for hydrophilic compounds.

60 APPLIED LIFE SCIENCES↗

DOE OSTI2022

Joint routing of conventional and range-extended electric vehicles in a large metropolitan network

Range-extended electric vehicles combine the higher efficiency and environmental benefits of battery-powered electric motors with the longer mileage and autonomy of conventional internal combustion engines. This combination is particularly advantageous for time-constrained delivery routing in dense urban areas, where battery recharging along routes can be too time-consuming to economically justify the use of all-electric vehicles. However, switching from electric to conventional fossil fuel modes also results in higher costs and emissions and lower efficiency. This paper analyzes this heterogeneous vehicle routing problem and describes two solution methods: an exact branch-price-and-cut algorithm and an iterated tabu search metaheuristic. From a methodological perspective, we find that the exact algorithm consistently obtains tight lower bounds that also serve to certify the metaheuristic solutions as near-optimal. From a policy standpoint, we examine a large-scale real-world case study concerning parcel deliveries in the Chicago metropolitan area and quantify various operational metrics including energy costs and vehicle miles traveled. We find that by deploying roughly 20% of range -extended vehicles with a modest all-electric range of 33 miles, parcel distributors can save energy costs by up to 17% while incurring less than 0.5% increase in vehicle miles traveled. Increasing the range to 60 miles further reduces costs by only 4%, which can alternatively be achieved by decreasing the average service time by 1 minute or increasing driver working time by 1 hour. In conclusion, our study reveals several key areas of improvement on which vehicle manufacturers, distributors, and policy makers can focus their attention.

33 ADVANCED PROPULSION SYSTEMS↗

DOE OSTI2021

Wide Dynamic Range, 10 kHz Framing Detector for 4D-STEM

Hybrid pixel array detectors (PADs) have expanded the fidelity, frame rate and dynamic range for diffractive imaging in electron microscopes. With their high detective quantum efficiencies (DQE), the noise performance limited is by counting statistics. Consequently, improving the precision and quality of high-speed images requires increasing the linear dynamic range and the maximum usable beam current. Here we describe a new prototype hybrid PAD, our next-generation electron microscope pixel array detector (NG-EMPAD) that expands both the framing speed and dynamic range of our earlier EMPAD design. Like the EMPAD, electrons are detected directly in a 500 μm thick silicon sensor bonded pixel-by-pixel to a custom signal processing integrated circuit (IC). Each pixel in the IC integrates charge carriers produced by the high-energy incident electrons. Here, in-pixel circuitry uses a combination of techniques to extend the dynamic range, including adaptive gain switching and the quantitative excess charge dumping similar to the EMPAD. In-pixel buffering of signals during readout allows acquiring a new image while reading out the previously collected image, yielding an image collection duty cycle of nearly 100%.

36 MATERIALS SCIENCE↗

DOE OSTI2023

Medium-Range Ordering in the Ionic Glass Electrolytes LiPON and LiSiPON

In this work, we provide an in-depth structural characterization of the amorphous ionic glasses LiPON and LiSiPON with high Li content. Based on ab initio molecular dynamics simulations, the structure of these materials is an inverted structure with either isolated polyanion tetrahedra or polyanion dimers in a Li+ matrix. Based on neutron scattering data, this type of inverted structure leads to a significant amount of medium-range ordering in the structure, as demonstrated by two sharp diffraction peaks and a periodic structural oscillation in the density function G(r). While this medium-range ordering is commonly observed in liquids and metallic glasses, it has not previously been observed in oxides. On a local scale, adding N and Si increases the number of anion bridges and polyanion dimer structures, leading to higher ionic conductivity. In the medium-range ordering, the addition of Si leads to more disorder in the polyanion substructure but a significant increase in the ordering of the O substructure. Finally, we demonstrate that this inverted structure with medium-range ordering results in a glassy material that is both mechanically stiff and ductile on the nanoscale.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

DOE OSTI2017

Real-Time Quantum Dynamics of Long-Range Electronic Excitation Transfer in Plasmonic Nanoantennas

Using large-scale, real-time, quantum dynamics calculations, we present a detailed analysis of electronic excitation transfer (EET) mechanisms in a multiparticle plasmonic nanoantenna system. Specifically, we utilize real-time, time-dependent, density functional tight binding (RT-TDDFTB) to provide a quantum-mechanical description (at an electronic/atomistic level of detail) for characterizing and analyzing these systems, without recourse to classical approximations. We also demonstrate highly long-range electronic couplings in these complex systems and find that the range of these couplings is more than twice the conventional cutoff limit considered by Förster resonance energy transfer (FRET)-based approaches. Furthermore, we attribute these unusually long-ranged electronic couplings to the coherent oscillations of conduction electrons in plasmonic nanoparticles. This long-range nature of plasmonic interactions has important ramifications for EET; in particular, we show that the commonly used “nearest-neighbor” FRET model is inadequate for accurately characterizing EET even in simple plasmonic antenna systems. These findings provide a real-time, quantum-mechanical perspective for understanding EET mechanisms and provide guidance in enhancing plasmonic properties in artificial light-harvesting systems.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

DOE OSTI2018

Quantitative Prediction of Optical Absorption in Molecular Solids from an Optimally Tuned Screened Range-Separated Hybrid Functional

In this work, we show that fundamental gaps and optical spectra of molecular solids can be predicted quantitatively and nonempirically within the framework of time-dependent density functional theory (TDDFT) using the recently developed optimally tuned screened range-separated hybrid (OT-SRSH) functional approach. In this scheme, the electronic structure of the gas-phase molecule is determined by optimal tuning of the range-separation parameter in a range-separated hybrid functional. Screening and polarization in the solid state are taken into account by adding long-range dielectric screening to the functional form, with the modified functional used to perform self-consistent periodic-boundary calculations for the crystalline solid. We provide a comprehensive benchmark for the accuracy of our approach by considering the X23 set of molecular solids and comparing results obtained from TDDFT with those obtained from many-body perturbation theory in the GW-BSE approximation. We additionally compare results obtained from dielectric screening computed within the random-phase approximation to those obtained from the computationally more efficient many-body dispersion approach and find that this influences the fundamental gap but has little effect on the optical spectra. Our approach is therefore robust and can be used for studies of molecular solids that are typically beyond the reach of computationally more intensive methods.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

DOE OSTI2019

Hierarchical Nanoassembly of MoS{sub 2}/Co{sub 9}S{sub 8}/Ni{sub 3}S{sub 2}/Ni as a Highly Efficient Electrocatalyst for Overall Water Splitting in a Wide pH Range.

The design of low-cost yet high-efficiency electrocatalysts for hydrogen evolution reaction (HER) and oxygen evolution reaction (OER) over a wide pH range is highly challenging. We now report a hierarchical co-assembly of interacting MoS2 and Co9S8 nanosheets attached on Ni3S2 nanorod arrays which are supported on nickel foam (NF). This tiered structure endows high performance toward HER and OER over a very broad pH range. By adjusting the molar ratio of the Co:Mo precursors, we have created CoMoNiS-NF-xy composites (x:y means Co:Mo molar ratios ranging from 5:1 to 1:3) with controllable morphology and composition. The three-dimensional composites have an abundance of active sites capable of universal pH catalytic HER and OER activity. The CoMoNiS-NF-31 demonstrates the best electrocatalytic activity, giving ultralow overpotentials (113, 103, and 117 mV for HER and 166, 228, and 405 mV for OER) to achieve a current density of 10 mA cm(-2) in alkaline, acidic, and electrolytes, respectively. It also shows a remarkable balance between electrocatalytic activity and stability. Based on the distinguished catalytic performance of CoMoNiS-NF-31 toward HER and OER, we demonstrate a two-electrode electrolyzer performing water electrolysis over a wide pH range, with low cell voltages of 1.54, 1.45, and 1.80 V at 10 mA cm(-2) in alkaline, acidic, and neutral media, respectively. First-principles calculations suggest that the high OER activity arises from electron transfer from Co9S8 to MoS2 at the interface, which alters the binding energies of adsorbed species and decreases overpotentials. Our results demonstrate that hierarchical metal sulfides can serve as highly efficient all-pH (pH = 0-14) electrocatalysts for overall water splitting.

Yang, Yan↗

DOE OSTI2021

Probing the interplay between lattice dynamics and short-range magnetic correlations in CuGeO 3 with femtosecond RIXS

Investigations of magnetically ordered phases on the femtosecond timescale have provided significant insights into the influence of charge and lattice degrees of freedom on the magnetic sub-system. However, short-range magnetic correlations occurring in the absence of long-range order, for example in spin-frustrated systems, are inaccessible to many ultrafast techniques. Here, we show how time-resolved resonant inelastic X-ray scattering (trRIXS) is capable of probing such short-ranged magnetic dynamics in a charge-transfer insulator through the detection of a Zhang–Rice singlet exciton. Utilizing trRIXS measurements at the O K-edge, and in combination with model calculations, we probe the short-range spin correlations in the frustrated spin chain material CuGeO 3 following photo-excitation, revealing a strong coupling between the local lattice and spin sub-systems.

36 MATERIALS SCIENCE↗

DOE OSTI2022

Black carbon aerosol number and mass concentration measurements by picosecond short-range elastic backscatter lidar

Abstract Black carbon aerosol emissions are recognized as contributors to global warming and air pollution. There remains, however, a lack of techniques to remotely measure black carbon aerosol particles with high range and time resolution. This article presents a direct and contact-free remote technique to estimate the black carbon aerosol number and mass concentration at a few meters from the emission source. This is done using the Colibri instrument based on a novel technique, referred to here as Picosecond Short-Range Elastic Backscatter Lidar (PSR-EBL). To address the complexity of retrieving lidar products at short measurement ranges, we apply a forward inversion method featuring radiometric lidar calibration. Our method is based on an extension of a well-established light-scattering model, the Rayleigh–Debye–Gans for Fractal-Aggregates (RDG-FA) theory, which computes an analytical expression of lidar parameters. These parameters are the backscattering cross-sections and the lidar ratio for black carbon fractal aggregates. Using a small-scale Jet A-1 kerosene pool fire, we demonstrate the ability of the technique to quantify the aerosol number and mass concentration with centimetre range-resolution and millisecond time-resolution.

46 INSTRUMENTATION RELATED TO NUCLEAR SCIENCE AND ↗

DOE OSTI2019

Engineering medium-range order and polyamorphism in a nanostructured amorphous alloy

Like crystalline materials, the properties of amorphous materials can be tailored by tuning the local atomic-to-nanoscale structural configurations. Polyamorphism is evident by the coexistence of kinetically stabilized amorphous structures with tailorable short-to-medium-range orders, providing a viable means to engineer the degree of local order and heterogeneity. Here, we report experimental evidence of the coexistence of liquid-like and solid-like amorphous phases in a Ni82P18 amorphous alloy with enhanced thermal stability and plasticity prepared by pulsed electrodeposition. The two amorphous phases, of comparable volume fraction of ~50% each, have similar short-range order but are distinguished by packing at the medium-range length scale (>6 Å). Upon heating, a structure crossover at ~450 K was observed, where the liquid-like structure transforms to the solid-like structure, as evidenced by the enthalpy release and an anomalous contraction of atomic structure over the medium-range length scale, due to the metastable nature of the liquid-like structure.

36 MATERIALS SCIENCE↗