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At least 1,333 records · Page 74

Global ecotypes in the ubiquitous marine clade SAR86

SAR86 is an abundant and ubiquitous heterotroph in the surface ocean that plays a central role in the function of marine ecosystems. We hypothesized that despite its ubiquity, different SAR86 subgroups may be endemic to specific ocean regions and functionally specialized for unique marine environments. However, the global biogeographical distributions of SAR86 genes, and the manner in which these distributions correlate with marine environments, have not been investigated. We quantified SAR86 gene content across globally distributed metagenomic samples and modeled these gene distributions as a function of 51 environmental variables. We identified five distinct clusters of genes within the SAR86 pangenome, each with a unique geographic distribution associated with specific environmental characteristics. Gene clusters are characterized by the strong taxonomic enrichment of distinct SAR86 genomes and partial assemblies, as well as differential enrichment of certain functional groups, suggesting differing functional and ecological roles of SAR86 ecotypes. We then leveraged our models and high-resolution, remote sensing-derived environmental data to predict the distributions of SAR86 gene clusters across the world's oceans, creating global maps of SAR86 ecotype distributions. Finally, our results reveal that SAR86 exhibits previously unknown, complex biogeography, and provide a framework for exploring geographic distributions of genetic diversity from other microbial clades.

59 BASIC BIOLOGICAL SCIENCES↗

Evidence for Weyl fermions in a canonical heavy-fermion semimetal YbPtBi

The manifestation of Weyl fermions in strongly correlated electron systems is of particular interest. We report evidence for Weyl fermions in the heavy fermion semimetal YbPtBi from electronic structure calculations, angle-resolved photoemission spectroscopy, magnetotransport and calorimetric measurements. At elevated temperatures where 4f-electrons are localized, there are triply degenerate points, yielding Weyl nodes in applied magnetic fields. These are revealed by a contribution from the chiral anomaly in the magnetotransport, which at low temperatures becomes negligible due to the influence of electronic correlations. Instead, Weyl fermions are inferred from the topological Hall effect, which provides evidence for a Berry curvature, and a cubic temperature dependence of the specific heat, as expected from the linear dispersion near the Weyl nodes. The results suggest that YbPtBi is a Weyl heavy fermion semimetal, where the Kondo interaction renormalizes the bands hosting Weyl points. Furthermore, these findings open up an opportunity to explore the interplay between topology and strong electronic correlations.

72 PHYSICS OF ELEMENTARY PARTICLES AND FIELDS↗

Two-dimensional correlation analysis for x-ray photoelectron spectroscopy

Abstract X-ray photoelectron spectroscopy (XPS) measures the binding energy of core-level electrons, which are well-localised to specific atomic sites in a molecular system, providing valuable information on the local chemical environment. The technique relies on measuring the photoelectron spectrum upon x-ray photoionisation, and the resolution is often limited by the bandwidth of the ionising x-ray pulse. This is particularly problematic for time-resolved XPS, where the desired time resolution enforces a fundamental lower limit on the bandwidth of the x-ray source. In this work, we report a novel correlation analysis which exploits the correlation between the x-ray and photoelectron spectra to improve the resolution of XPS measurements. We show that with this correlation-based spectral-domain ghost imaging method we can achieve sub-bandwidth resolution in XPS measurements. This analysis method enables XPS for sources with large bandwidth or spectral jitter, previously considered unfeasible for XPS measurements.

47 OTHER INSTRUMENTATION↗

Low-Frequency Carrier Kinetics in Perovskite Solar Cells

Hybrid organic–inorganic halide perovskite solar cells have emerged as leading candidates for third-generation photovoltaic technology. Despite the rapid improvement in power conversion efficiency (PCE) for perovskite solar cells in recent years, the low-frequency carrier kinetics that underlie practical roadblocks such as hysteresis and degradation remain relatively poorly understood. In an effort to bridge this knowledge gap, we perform here correlated low-frequency noise (LFN) and impedance spectroscopy (IS) characterization that elucidates carrier kinetics in operating perovskite solar cells. Specifically, we focus on planar cell geometries with a SnO2 electron transport layer and two different hole transport layers—namely, poly(triarylamine) (PTAA) and spiro-OMeTAD. PTAA and spiro-OMeTAD cells with moderate PCEs of 5–12% possess a Lorentzian feature at ~200 Hz in LFN measurements that corresponds to a crossover from electrode to dielectric polarization. In comparison, spiro-OMeTAD cells with high PCEs (>15%) show 4 orders of magnitude lower LFN amplitude and are accompanied by a cyclostationary process. Through a systematic study of more than a dozen solar cells, we establish a correlation with noise amplitude, PCE, and fill factor. Overall, this work establishes correlated LFN and IS as an effective methodology for quantifying low-frequency carrier kinetics in perovskite solar cells, thereby providing new physical insights that can rationally guide ongoing efforts to improve device performance, reproducibility, and stability.

14 SOLAR ENERGY↗

TH-AB-207A-06: The Use of Realistic Phantoms to Predict CT Dose to Pediatric Patients

Purpose: To predict pediatric patient dose from diagnostic CT scans using Monte Carlo simulation of realistic reference phantoms of various ages, weights, and heights. Methods: A series of deformable pediatric reference phantoms using Non-Uniform Rational B-Splines (NURBS) was developed for a large range of ages, percentiles, and reference anatomy. Individual bones were modeled using age-dependent factors, and red marrow was modeled as functions of age and spatial distribution based on Cristy1. Organ and effective doses for the phantom series were calculated using Monte Carlo simulation of chest, abdominopelvic, and chest-abdomen-pelvis CT exams. Non-linear regression was performed to determine the relationship between dose-length-product (DLP)-normalized organ and effective doses and phantom diameter. Patient-specific voxel computational phantoms were also created by manual segmentation of previously acquired CT images for 40 pediatric patients (0.7 to 17 years). Organ and effective doses were determined by Monte Carlo simulation of these patient-specific phantoms. Each patient was matched to the closest pediatric reference phantom based primarily on age and diameter for all major organs within the torso. Results: A total of 80 NURBS phantoms were created ranging from newborn to 15 years with height/weight percentiles from 10 to 90%. Organ and effective dose normalized by DLP correlated strongly with exponentially decreasing average phantom diameter (R{sup 2} > 0.95 for most organs). A similar relationship was determined for the patient-specific voxel phantoms. Differences between patient-phantom matched organ-dose values ranged from 0.37 to 2.39 mGy (2.87% to 22.1%). Conclusion: Dose estimation using NURBS-based pediatric reference phantoms offers the ability to predict patient dose before and after CT examinations, and physicians and scientists can use this information in their analysis of dose prescriptions for particular subjects and study types. This may lead to practices that minimize radiation dose while still achieving high quality images and, ultimately, improved patient care. NIH/NCI 1 R01 CA155400-01A1.

60 APPLIED LIFE SCIENCES↗

Three-dimensional direct numerical simulation of turbulent lean premixed methane combustion with detailed kinetics

The interaction of maintained homogeneous isotropic turbulence with lean premixed methane flames is investigated using direct numerical simulation with detailed chemistry. The conditions are chosen to be close to those found in atmospheric laboratory experiments. As the Karlovitz number is increased from 1 to 36, the preheat zone becomes thickened, while the reaction zone remains largely unaffected. A negative correlation of fuel consumption with mean flame surface curvature is observed. With increasing turbulence intensity, the chemical composition in the preheat zone tends towards that of an idealised unity Lewis number flame, which we argue is the onset of the transition to distributed burning, and the response of the various chemical species is shown to fall into broad classes. Smaller-scale simulations are used to isolate the specific role of species diffusion at high turbulent intensities. Diffusion of atomic hydrogen is shown to be related to the observed curvature correlations, but does not have significant consequential impact on the thickening of the preheat zone. It is also shown that susceptibility of the preheat zone to thickening by turbulence is related to the 'global' Lewis number (the Lewis number of the deficient reactant); higher global Lewis number flames tend to be more prone to thickening.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

Hidden quantum criticality and entanglement in quench dynamics

Entanglement exhibits universal behavior near the ground-state critical point where correlations are long ranged and the thermodynamic entropy is vanishing. On the other hand, a quantum quench imparts extensive energy and results in a build up of entropy, hence no critical behavior is expected at long times. In this work, we present a new paradigm in the quench dynamics of integrable spin chains which exhibit a ground-state order-disorder phase transition at a critical line. Specifically, we consider a quench along the critical line which displays a volume-law behavior of the entropy and exponentially decaying correlations; however, we show that quantum criticality is hidden in higher-order correlations and becomes manifest via measures such as the mutual information and logarithmic negativity. Furthermore, we showcase the scale invariance of the Rényi mutual information between disjoint regions as further evidence for genuine critical behavior. We attribute the emergent quantum criticality to the soft mode not getting excited in spite of the quench. Moreover, the results presented here are universal to models whose low-energy or long-wavelength dynamics are well described by a free-fermionic field theory. Our results are amenable to an experimental realization on different quantum simulator platforms, particularly the Rydberg simulators. Published by the American Physical Society 2024

Paul, Sanku↗

Characterization of macrosegregation in ESR IN-718

Aspects of macrosegregation theory, such as dendrite arm spacing, pool profile and mushy zone depth are beneficial to developing consumable melting process for Ion Nickel IN-718, Electro-Slag Refining, especially ESR. Aspects of microsegregation theory, such as correlation of dendrite arm spacing with heat transfer mechanisms and local solidification time, are used to minimize remnant dendritism in both ESR and Vacuum Arc Remelting VAR IN-718. Specifically, ESR IN-718 must be optimized by developing practices which maximize ingot cooling rate and minimize the steepness of the solidus and liquidus isotherms. The knowledge concerning macrosegregation in consumable melted IN-718 is in the form of correlations. Since the isotherm steepness is undoubtedly involved, investigations which include a microgravity environment might separate microsegregation effects from macrosegregation effects. Accounting for the effects of gravity and density differences between the metal pool and the interdendritic fluid, in combination with the pool and mushy zone profiles, can lead to improved melting solidification practices for IN-718, and allow prediction of macrosegregation tendency to be incorporated into high temperature alloy design.

Domingue, J. A.↗

The effect of alloy composition on the mechanism of stress-corrosion cracking of titanium alloys in aqueous environments

A detailed study was made of the relation between the size distribution of Ti3Al particles in a Ti-8Al alloy and the tensile properties measured in air and in saltwater. The size distribution of Ti3Al was varied by isothermal aging for various times at temperatures in the range 770 to 970 K (930 to 1290 F). The aging kinetics were found to be relatively slow. Quantitative measurements of the particle coarsening rate at 920 K (1200 F) showed good agreement with the predicted behavior for coarsening controlled by matrix diffusion, and suggested that the specific free energy of the Ti3Al alpha interface in negligible small. In all cases, the Ti3Al particles were sheared by the glide dislocations. It was concluded that there is a definite correlation between the presence of deformable Ti3Al particles and an alloy's susceptibility to aqueous stress corrosion cracking. Furthermore, the appearance of the surface slip lines and the dislocation substructure in deformed specimens suggest that the specific effect of the Ti3Al particles is to cause a nonhomogeneous planar slip character and an enhanced chemical potential of the slip bands.

Wood, R. A.↗

Stochastic analog neutron transport with TRIPOLI-4 and FREYA: Bayesian uncertainty quantification for neutron multiplicity counting

From nuclear safeguards to homeland security applications, the need for the better modeling of nuclear interactions has grown over the past decades. Current Monte Carlo radiation transport codes compute average quantities with great accuracy and performance; however, performance and averaging come at the price of limited interaction-by-interaction modeling. These codes often lack the capability of modeling interactions exactly: for a given collision, energy is not conserved, energies of emitted particles are uncorrelated, and multiplicities of prompt fission neutrons and photons are uncorrelated. Many modern applications require more exclusive quantities than averages, such as the fluctuations in certain observables (e.g., the neutron multiplicity) and correlations between neutrons and photons. In an effort to meet this need, the radiation transport Monte Carlo code TRIPOLI-4® was modified to provide a specific mode that models nuclear interactions in a full analog way, replicating as much as possible the underlying physical process. Furthermore, the computational model FREYA (Fission Reaction Event Yield Algorithm) was coupled with TRIPOLI-4 to model complete fission events. As a result, FREYA automatically includes fluctuations as well as correlations resulting from conservation of energy and momentum.

11 NUCLEAR FUEL CYCLE AND FUEL MATERIALS↗

Marginal protein stability drives subcellular proteome isoelectric point

There exists a positive correlation between the pH of subcellular compartments and the median isoelectric point (pI) for the associated proteomes. Proteins in the human lysosome—a highly acidic compartment in the cell—have a median pI of ∼6.5, whereas proteins in the more basic mitochondria have a median pI of ∼8.0. Proposed mechanisms reflect potential adaptations to pH. For example, enzyme active site general acid/base residue pKs are likely evolved to match environmental pH. However, such effects would be limited to a few residues on specific proteins, and might not affect the proteome at large. A protein model that considers residue burial upon folding recapitulates the correlation between proteome pI and environmental pH. This correlation can be fully described by a neutral evolution process; no functional selection is included in the model. Proteins in acidic environments incur a lower energetic penalty for burying acidic residues than basic residues, resulting in a net accumulation of acidic residues in the protein core. The inverse is true under alkaline conditions. The pI distributions of subcellular proteomes are likely not a direct result of functional adaptations to pH, but a molecular spandrel stemming from marginal stability.

Kaiser Loell↗

Evaluating Separation Selectivity and Collision Cross Section Measurement Reproducibility in Helium, Nitrogen, Argon, and Carbon Dioxide Drift Gases for Drift Tube Ion Mobility–Mass Spectrometry

Previous ion mobility (IM) studies have demonstrated that varying the drift gas composition can be used to enhance chemical selectivity and resolution, yet there are few drift gas studies aimed at achieving quantitatively reproducible mobility measurements. Here, we critically evaluate the conditions necessary to achieve reproducible collision cross section (CCS) measurements in pure drift gases (helium, nitrogen, argon, and carbon dioxide) using a commercial uniform field drift tube instrument. Optimal experimental parameters are assessed based on the convergence of CCS measurements to reproducible values which are compared with literature values. A suite of calibration standards with diverse masses, biological classes, and charge states are examined to assess chemical selectivity and resolution achievable in each drift gas. Results indicate nitrogen and argon perform similarly and are sufficient for most applications where high resolving power and high peak capacity are desired. Carbon dioxide exhibits more selectivity for resolving structurally heterogeneous compounds, which may be preferable in specific analyte pair separations. Helium demonstrated modest separation capabilities but has utility for comparison to theoretical values and previously published work. In drift gases other than nitrogen, pressure differentials up to 230 mTorr between the drift tube and upstream chamber were optimal for improving correlation to literature values, while in nitrogen, the recommended pressure differential of 150 mTorr was found appropriate. We present recommended experimental parameters as well as gas-specific CCS measurements for structurally homogeneous sets of analytes which are suitable for use by other laboratories as standards for purposes of instrument calibration and overall assessment of IM separation performance. .

74 ATOMIC AND MOLECULAR PHYSICS↗

Correlation-aware binning for small-angle neutron scattering via Gaussian-process inference

Binning in small-angle neutron scattering (SANS) is typically performed empirically, with fixed parameters chosen for convenience rather than statistical optimality. Such practices often fail to balance statistical precision and spatial resolution, leading to inconsistencies across instruments and datasets. Here we establish a correlation-aware framework that determines the optimal bin width from first principles by extending the classical Freedman–Diaconis (FD) rule to account for inter-bin correlations with a Gaussian process. In this formulation, the scattering intensity is treated as a smooth stochastic field whose statistical coherence is described by a covariance matrix. Analytical expressions of errors derived from this model yield closed-form criteria that separate the total deviation into contributions from counting noise, aliasing distortion and curvature-dependent correlation effects. Expressed in reduced variables, the resulting dimensionless error surface reveals a continuous transition from the uncorrelated FD regime to the correlation-dominated limit, providing a unified description of noise suppression and resolution control. Because the formulation depends only on the profile characteristics of scattering intensity I(Q), specifically its average intensity and first- and second-order derivatives, it applies generally to any SANS measurement regardless of sample, instrument or geometry. Experimental validation using small- and ultra-small-angle neutron scattering data confirms the predicted scaling behavior, demonstrating that correlation-aware inference systematically reduces mean-squared error and enables information-efficient reproducible data reduction across materials and instruments.

Tung, Chi-Huan [ORNL] (ORCID:0000000221972074)↗

In Situ Insights into Cathode Calcination for Predictive Synthesis: Kinetic Crystallization of LiNiO 2 from Hydroxides

Abstract Calcination is a solid‐state synthesis process widely deployed in battery cathode manufacturing. However, its inherent complexity associated with elusive intermediates hinders the predictive synthesis of high‐performance cathode materials. Here, correlative in situ X‐ray absorption/scattering spectroscopy is used to investigate the calcination of nickel‐based cathodes, focusing specifically on the archetypal LiNiO 2 from Ni(OH) 2 . Combining in situ observation with data‐driven analysis reveals concurrent lithiation and dehydration of Ni(OH) 2 and consequently, the low‐temperature crystallization of layered LiNiO 2 alongside lithiated rocksalts. Following early nucleation, LiNiO 2 undergoes sluggish crystallization and structural ordering while depleting rocksalts; ultimately, it turns into a structurally‐ordered layered phase upon full lithiation but remains small in size. Subsequent high‐temperature sintering induces rapid crystal growth, accompanied by undesired delithiation and structural degradation. These observations are further corroborated by mesoscale modeling, emphasizing that, even though calcination is thermally driven and favors transformation towards thermodynamically equilibrium phases, the actual phase propagation and crystallization can be kinetically tuned via lithiation, providing freedom for structural and morphological control during cathode calcination.

36 MATERIALS SCIENCE↗

Ice patterns and hydrothermal plumes, Lake Baikal, Russia - Insights from Space Shuttle hand-held photography

Earth photography from the Space Shuttle is used to examine the ice cover on Lake Baikal and correlate the patterns of weakened and melting ice with known hydrothermal areas in the Siberian lake. Particular zones of melted and broken ice may be surface expressions of elevated heat flow in Lake Baikal. The possibility is explored that hydrothermal vents can introduce local convective upwelling and disrupt a stable water column to the extent that the melt zones which are observed in the lake's ice cover are produced. A heat flow map and photographs of the lake are overlaid to compare specific areas of thinned or broken ice with the hot spots. The regions of known hydrothermal activity and high heat flow correlate extremely well with circular regions of thinned ice, and zones of broken and recrystallized ice. Local and regional climate data and other sources of warm water, such as river inlets, are considered.

Evans, Cynthia A.↗

Assessment of Clonal Expansion Using CarcSeq Measurement of Lung Cancer Driver Mutations and Correlation With Mouse Strain- and Sex-Related Incidence of Spontaneous Lung Neoplasia

Quantification of variation in levels of spontaneously occurring cancer driver mutations (CDMs) was developed to assess clonal expansion and predict future risk of neoplasm development. Specifically, an error-corrected next-generation sequencing method, CarcSeq, and a mouse CarcSeq panel (analogous to human and rat panels) were developed and used to quantify low-frequency mutations in a panel of amplicons enriched in hotspot CDMs. Mutations in a subset of panel amplicons, Braf, Egfr, Kras, Stk11, and Tp53, were related to incidence of lung neoplasms at 2 years. This was achieved by correlating median absolute deviation (MAD) from the overall median mutant fraction (MF) measured in the lung DNA of 16-week-old male and female, B6C3F1 and CD-1 mice (10 mice/sex/strain) with percentages of spontaneous alveolar/bronchioloalveolar adenomas and carcinomas reported in bioassay control groups. A total of 1586 mouse lung mutants with MFs > x 10-4 were recovered. The ratio of nonsynonymous to synonymous mutations was used to assess the proportion of recovered mutations conferring a positive selective advantage. The greatest ratio was observed in what is considered the most lung tumor-sensitive model examined, male B6C3F1 mice. Of the recurrent, nonsynonymous mouse mutations recovered, 55.5% have been reported in human tumors, with many located in or around the mouse equivalent of human cancer hotspot codons. MAD for the same subset of amplicons measured in normal human lung DNA samples showed a correlation of moderate strength and borderline significance with age (a cancer risk factor), as well as age-related cumulative lung cancer risk, suggesting MAD may inform species extrapolation.

Toxicology↗

Two-dimensional vibrational-electronic spectroscopy

Two-dimensional vibrational-electronic (2D VE) spectroscopy is a femtosecond Fourier transform (FT) third-order nonlinear technique that creates a link between existing 2D FT spectroscopies in the vibrational and electronic regions of the spectrum. 2D VE spectroscopy enables a direct measurement of infrared (IR) and electronic dipole moment cross terms by utilizing mid-IR pump and optical probe fields that are resonant with vibrational and electronic transitions, respectively, in a sample of interest. We detail this newly developed 2D VE spectroscopy experiment and outline the information contained in a 2D VE spectrum. We then use this technique and its single-pump counterpart (1D VE) to probe the vibrational-electronic couplings between high frequency cyanide stretching vibrations (ν{sub CN}) and either a ligand-to-metal charge transfer transition ([Fe{sup III}(CN){sub 6}]{sup 3−} dissolved in formamide) or a metal-to-metal charge transfer (MMCT) transition ([(CN){sub 5}Fe{sup II}CNRu{sup III}(NH{sub 3}){sub 5}]{sup −} dissolved in formamide). The 2D VE spectra of both molecules reveal peaks resulting from coupled high- and low-frequency vibrational modes to the charge transfer transition. The time-evolving amplitudes and positions of the peaks in the 2D VE spectra report on coherent and incoherent vibrational energy transfer dynamics among the coupled vibrational modes and the charge transfer transition. The selectivity of 2D VE spectroscopy to vibronic processes is evidenced from the selective coupling of specific ν{sub CN} modes to the MMCT transition in the mixed valence complex. The lineshapes in 2D VE spectra report on the correlation of the frequency fluctuations between the coupled vibrational and electronic frequencies in the mixed valence complex which has a time scale of 1 ps. The details and results of this study confirm the versatility of 2D VE spectroscopy and its applicability to probe how vibrations modulate charge and energy transfer in a wide range of complex molecular, material, and biological systems.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

Demonstration of a Correlation between Tumor Absorbed Dose and Response in Several Pediatric Tumor Xenografts Treated with Radioiodinated CLR1404 Alkyl-Phospholipid Ether

Radionuclide therapy combines the specificity of cancer cell targeting with the well-known cytotoxic effects of ionizing radiation. It has the potential to simultaneously eradicate both the primary tumor site as well as the metastatic extent of the disease throughout the body. Radionuclide therapy in the form of {sup 131}Imetaiodobenzylguanidine ({sup 131}I-MIBG) has been used for several years to treat pediatric patients with advanced forms of neuroblastoma. {sup 131}I-MIBG treatments have improved palliation and progression-free survival rates in predominantly relapsed and refractory patients who have already endured an extensive chemotherapy regimen. MIBG is selectively taken up by an active transport mechanism in only neuroblastoma cells, limiting its applicability to other pediatric cancer types and additional radionuclide therapy options are needed. Several preclinical and clinical trials have shown selective in vitro uptake of {sup 131}I-CLR1404 in pediatric cancer cell lines. The focus of this work was to perform mouse-specific Monte Carlo-based dosimetry in several pediatric cancer xenografts being treated with {sup 131}I-CLR1404. Mouse-specific Monte Carlo-based dosimetry in radionuclide therapy can offer additional insight on the efficacy of new radiopharmaceuticals in organs and tumor volumes. In addition, this work demonstrates a clear dose-response relationship in these models.

62 RADIOLOGY AND NUCLEAR MEDICINE↗