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At least 1,387 records · Page 77

Many-Body Basis Set Amelioration Method for Incremental Full Configuration Interaction

Incremental full configuration interaction (iFCI) is a polynomial-cost electronic structure method that systematically approaches the FCI limit by employing the method of increments to solve the Schrödinger equation through a many-body expansion. This article introduces the many-body basis set amelioration (MBBSA) method, which is designed to allow iFCI to be applicable to larger atomic orbital basis sets. MBBSA uses a series of inexpensive iFCI calculations to approximate the correlation energy that would be found using a more expensive, highly accurate iFCI calculation. Here, when compared to standard iFCI computations on smaller molecules in triple-zeta and larger basis sets, MBBSA provides approximations to the total and relative energies within chemical accuracy. MBBSA exhibits a reduced cost of between 60-92% when compared to standard iFCI calculations, with larger systems experiencing the largest benefit. Tests of MBBSA on two reactions that involve highly correlated systems, the automerization of cyclobutadiene and a Criegee intermediate reaction, show that MBBSA has practical utility for studying realistic chemistries.

Basis sets↗

Tracking Contributions to Human Body Burden of Environmental Chemicals by Correlating Environmental Measurements with Biomarkers

The work addresses current knowledge gaps regarding causes for correlations between environmental and biomarker measurements and explores the underappreciated role of variability in disaggregating exposure attributes that contribute to biomarker levels. Our simulation-based study considers variability in environmental and food measurements, the relative contribution of various exposure sources (indoors and food), and the biological half-life of a compound, on the resulting correlations between biomarker and environmental measurements. For two hypothetical compounds whose half-lives are on the order of days for one and years for the other, we generate synthetic daily environmental concentrations and food exposures with different day-to-day and population variability as well as different amounts of home- and food-based exposure. Assuming that the total intake results only from home-based exposure and food ingestion, we estimate timedependent biomarker concentrations using a one-compartment pharmacokinetic model. Box plots of modeled R 2 values indicate that although the R 2 correlation between wipe and biological (e.g., serum) measurements is within the same range for the two compounds, the relative contribution of the home exposure to the total exposure could differ by up to 20%, thus providing the relative indication of their contribution to body burden. The novel method introduced in this paper provides insights for evaluating scenarios or experiments where sample, exposure, and compound variability must be weighed in order to interpret associations between exposure data.

59 BASIC BIOLOGICAL SCIENCES↗

Rapid Prediction of Low (<1%) trans Fat Content in Edible Oils and Fast Food Lipid Extracts by Infrared Spectroscopy and Partial Least Squares Regression

Abstract The United States Food and Drug Administration (FDA) ruled that partially hydrogenated oils (PHO), the major dietary source of industrially produced trans fat (TF), were no longer “generally recognized as safe (GRAS)” for any use in human food. Consequently, the objective of this study was to develop a rapid screening procedure using attenuated total reflection Fourier‐transform infrared (ATR‐FTIR) spectroscopy in conjunction with partial least squares regression (PLSR) for the quantitative and accurate prediction of low concentrations of trans fatty acid (TFAs) (<1% of total fatty acids (FAs)). Broad‐based calibration models were developed for a combined set of samples consisting of edible oils and fast food lipid extracts. Predicted concentrations of TFAs in the two matrices showed good correlation with the primary reference data generated by gas chromatography (GC) ( R 2 > 0.99) and high accuracy as evidenced by low root‐mean‐square error of cross‐validation (RMSECV) values. The lowest TFA concentration, determined by GC to be 0.13% of total FAs, was accurately predicted by ATR‐FTIR/PLSR as 0.18% of total FAs. This simple, rapid ATR‐FTIR/PLSR methodology has the potential for use as a screening alternative to conventional gas chromatographic methods for predicting the TFA content of edible oils and food lipid extracts for regulatory purposes and quality control of raw material and processed food. Practical Applications F DA ruled that partially hydrogenated oils were no longer “generally recognized as safe (GRAS)” for any use in human food. Consequently, we have proposed a rapid screening procedure, based on infrared spectroscopy and chemometrics, to rapidly and accurately predict low concentrations of trans fatty acids (<1% of total fatty acids) in edible oils and food lipid extracts.

Karunathilaka, Sanjeewa R.↗

A study in blue: The baryon content of isolated low-mass galaxies

We study the baryon content of low-mass galaxies selected from the Sloan Digital Sky Survey (SDSS DR8), focusing on galaxies in isolated environments where the complicating physics of galaxy–galaxy interactions are minimized. We measure neutral hydrogen (HI) gas masses and line widths for 148 isolated galaxies with stellar mass between 10{sup 7} and 10{sup 9.5}M{sub ⊙}. We compare isolated low-mass galaxies to more massive galaxies and galaxies in denser environments by remeasuring HI emission lines from the Arecibo Legacy Fast ALFA survey 40% data release. All isolated low-mass galaxies either have large atomic gas fractions or large atomic gas fractions cannot be ruled out via their upper limits. We measure a median atomic gas fraction of f{sub gas}=0.81±0.13 for our isolated low-mass sample with no systems below 0.30. At all stellar masses, the correlations between galaxy radius, baryonic mass, and velocity width are not significantly affected by environment. Finally, we estimate a median baryon to total dynamical mass fraction of f{sub baryon,disk}=0.15±0.17. We also estimate two different median baryon to halo mass fractions using the results of semi-analytic models (f{sub baryon,halo}=0.04±0.06) and abundance matching (f{sub baryon,halo}=0.04±0.02). Baryon fractions estimated directly using HI observations appear independent of environment and maximum circular velocity, while baryon fractions estimated using abundance matching show a significant depletion of baryons at low maximum circular velocities.

79 ASTRONOMY AND ASTROPHYSICS↗

Utility of a hybrid approach to the hadronic vacuum polarization contribution to the muon anomalous magnetic moment

An accurate calculation of the leading-order hadronic vacuum polarization (LOHVP) contribution to the anomalous magnetic moment of the muon ( a μ ) is key to determining whether a discrepancy, suggesting new physics, exists between the Standard Model and experimental results. This calculation can be expressed as an integral over Euclidean time of a current-current correlator G ( t ) , where G ( t ) can be calculated using lattice QCD or, with dispersion relations, from experimental data for e + e − → hadrons . The BMW/DMZ collaboration recently presented a hybrid approach in which G ( t ) is calculated using lattice QCD for most of the contributing t range, but using experimental data for the largest t (lowest energy) region. Here we study the advantages of varying the position t = t 1 separating lattice QCD from data-driven contributions. The total LOHVP contribution should be independent of t 1 , providing both a test of the experimental input and the robustness of the hybrid approach. We use this criterion and a correlated fit to show that Fermilab/HPQCD/MILC lattice QCD results from 2019 strongly favor the CMD-3 cross section data for e + e − → π + π − over a combination of earlier experimental results for this channel. Further, the resulting total LOHVP contribution obtained is consistent with the result obtained by BMW/DMZ, and supports the scenario in which there is no significant discrepancy between the experimental value for a μ and that expected in the Standard Model. We then discuss how improved lattice results in this hybrid approach could provide a more accurate total LOHVP across a wider range of t 1 values with an uncertainty that is smaller than that from either lattice QCD or data-driven approaches on their own. Published by the American Physical Society 2025

72 PHYSICS OF ELEMENTARY PARTICLES AND FIELDS↗

Exploring Properties and Correlations of Fatal Events in a Large-Scale HPC System

In this study, we explore potential correlations of fatal system events for one of the most powerful supercomputers-IBM Blue Gene/Q Mira, which is deployed at Argonne National Laboratory, based on its 5-year reliability, availability, and serviceability (RAS) log. Our contribution is two-fold. (1) We design an efficient log analysis tool, namely LogAider, with a novel filtering method to effectively extract fatal events from masses of system messages that are heavily duplicated in the log. LogAider exhibits a very precise detection of temporal-correlation with a high similarity (up to 95 percent) to the ground-truth (i.e., compared to the failure records reported by the administrators). The total number of fatal events can be reduced to about 1,255 compared with originally 2.6 million duplicated fatal messages. (2) We analyze the 5-year RAS log of the MIRA system using LogAider, and summarize six important "takeaways" which can help system vendors and administrators better understand an extreme-scale system's fatal events. Specifically, we find that the distribution or proportion of the fatal system events follow a Pareto-like principle in general. The temporal correlation among fatal events is much stronger than that of warn messages and info messages, and the correlated events tend to constitute a few clusters. The mean time between fatal events (MTBFE) of the Mira system is about 1.3 days from the perspective of the system, and the MTTI is 2-4 days from the perspective of users. The most error-prone item value with respect to any key attribute appears likely in the log every 2-10 days. Weibull, Gamma, and Pearson6 are the three best-fit distributions for the fatal event intervals. The overall correlation of fatal events on the 5D torus network is not prominent, whereas the small-region locality correlation (e.g., the fatal events inside racks) is relatively strong. We believe our work will be interesting to large-scale HPC system administrators and vendors and to fault tolerance researchers, enabling them to better understand fatal events and mitigate such events accordingly.

97 MATHEMATICS AND COMPUTING↗

Strings in bubbling geometries and dual Wilson loop correlators

We consider a fundamental string in a bubbling geometry of arbitrary genus dual to a half-supersymmetric Wilson loop in a general large representation R of the SU(N) gauge group in N = 4 Supersymmetric Yang-Mills. We demonstrate, under some mild conditions, that the minimum value of the string classical action for a bubbling geometry of arbitrary genus precisely matches the correlator of a Wilson loop in the fundamental representation and one in a general large representation. We work out the case in which the large representation is given by a rectangular Young tableau, corresponding to a genus one bubbling geometry, explicitly. Lastly, we also present explicit results in the field theory for a correlator of two Wilson loops: a large one in an arbitrary representation and a “small” one in the fundamental, totally symmetric or totally antisymmetric representation.

72 PHYSICS OF ELEMENTARY PARTICLES AND FIELDS↗

Transarterial Radioembolization Following Chemoembolization for Unresectable Hepatocellular Carcinoma: Response Based on Apparent Diffusion Coefficient Change is an Independent Predictor for Survival

PurposeTo evaluate whether response based on contrast-enhanced magnetic resonance imaging (MRI) and apparent diffusion coefficient (ADC) change at diffusion-weighted MRI after transarterial radioembolization (TARE) can predict survival, in patients with prior transarterial chemoembolization with drug-eluting beads (DEB-TACE) for hepatocellular carcinoma (HCC).MethodsWe identified all patients who received DEB-TACE prior to TARE for HCC between 2007 and 2016. Response on MRI was determined by modified RECIST (mRECIST) and ADC change relative to pre-TARE imaging (ADCratio). Kaplan–Meier and log-rank tests were used to correlate the response/disease and treatment variables to overall survival. Multivariable Cox regression models were used to correct for confounders.ResultsA total of 29 consecutive patients were included. Univariable analysis showed that response determined by mRECIST was a nonsignificant predictor of survival (p = 0.057), and response determined by ADCratio was a significant predictor of survival (p = 0.011). Number of prior DEB-TACE procedures (p = 0.037), female gender (p < 0.001) and BCLC C (p = 0.03) were related to worse survival. The number of prior DEB-TACE procedure was significantly higher in non-responders determined by ADCratio (p = 0.028). Multivariable analyses showed that response based on ADCratio was an independent predictor of survival (p = 0.041).ConclusionADCratio following TARE is an independent predictor for survival in patients who previously underwent DEB-TACE for HCC.

62 RADIOLOGY AND NUCLEAR MEDICINE↗

Low soil phosphorus availability triggers maize growth stage specific rhizosphere processes leading to mineralization of organic P

Phosphorus (P) is one of the essential nutrients for all living organisms. High-quality mineral P fertilizer is a finite resource with only an estimated 80-100 years of reserves remaining globally. Both plants and microbes have developed several mechanisms such as secretion of organic acids, acidification of the rhizosphere, and production of extracellular enzymes to enhance the acquisition of P from soils. Increased activity of phosphatase occurs in response to P deficiency as part of P starvation responses which catalyze the hydrolysis of P o from soil organic matter (SOM) and release inorganic P (P i ). However, the specific interactions between plants and microbial communities in the rhizosphere soil triggered by P deficiency are largely unknown. In a greenhouse study we grew maize plants in low and high P containing soils and examined the role of rhizosphere processes on mineralization of organic P (P o ) in soils with low and high P availability and different P speciation 23 (Po dominated versus P i dominated) and determine its effect on plant growth. Plant biomass was determined and rhizosphere soils, and soil samples from pots with and without plants were collected at key vegetative growth stages (VGS). A variety of biogeochemical parameters (e.g. microbial biomass C and P, potential phosphatase activities, plant biomass P, soil P species etc.) were determined using both conventional (sequential chemical extraction) and advanced (e.g. high resolution mass spectrometry (FTICR-MS) and 3129 P solution NMR) techniques. Here, we used phospholipid fatty acid (PLFA) and DNA based microbial community analysis to track changes in microbial community structure and diversity. Low P availability induced changes in biogeochemical processes and microbial community composition in the rhizosphere soils of plants grown in low P containing soil. At early VGS, the plants in low P soil were visually struggling which correlated with greater rhizosphere potential acid phosphatase activity and a reduction in P o fractions. At late VGS, the plants appeared to recover which correlated with a decrease in Meh (III) extractable P, an increase in microbial biomass C and P and greater total P in the plant biomass (roots, shoots and leaves). In high P containing soil, on the other hand, greater P availability masked these rhizosphere processes. Our results confirmed the degradation of SOM and Po mineralization in rhizosphere soils driven by microbe and plant need for P. P deficiency may have favored the abundance of fungi which utilized easily degradable root exudates for the production of extracellular enzymes responsible for the mineralize of SOM P o . This study highlights the intertwined mechanisms involved, and emphasizes the importance of, P o sources for plant nutrition and survival in marginal soils.

59 BASIC BIOLOGICAL SCIENCES↗

Isobutanol production as an alternative metabolic sink to rescue the growth deficiency of the glycogen mutant of Synechococcus elongatus PCC 7942

Glycogen synthesis initiated by glucose-1-phosphate adenylyltransferase (glgC) represents a major carbon storage route in cyanobacteria which could divert a significant portion of assimilated carbon. Significant growth retardation in cyanobacteria with glgC knocked out (Delta glgC) has been reported in high light conditions. Here, we knocked out the glgC gene and analyzed its effects on carbon distribution in an isobutanol-producing strain of Synechococcus elongatus PCC7942 and its parental wild-type strain. We showed that isobutanol production was able to partially rescue the growth of Delta glgC mutant where the growth rescue effect positively correlated with the rate of isobutanol production. Using (NaHCO3)-C-14 incorporation analysis, we observed a 28 % loss of total carbon fixation rate in the Delta glgC mutant compared to the wild-type. Upon expression of the isobutanol production pathway in Delta glgC mutant, the total carbon fixation rate was restored to the wild-type level. Furthermore, we showed that 52 % of the total carbon fixed was redirected into isobutanol biosynthesis in the Delta glgC mutant expressing enzymes for isobutanol production, which is 2.5 times higher than that of the wild-type expressing the same enzymes. These results suggest that biosynthesis of non-native product such as isobutanol can serve as a metabolic sink for replacing glycogen to rescue growth and restore carbon fixation rate. The rescue effect may further serve as a platform for cyanobacteria energy and carbon metabolism study.

Li, XQ↗

Construction of 3D MHD pressure drop correlation and flow characterization in the contraction region of a fusion blanket manifold

Inlet and outlet manifolds are typical components of liquid metal (LM) blanket designs of a fusion power reactor to be used to distribute the LM flow into breeding channels and collect it at the exit of the blanket. High pressure loss in the magnetohydrodynamic (MHD) flows featuring abrupt geometrical changes is one of the main feasibility issues of such designs. Recently, optimization studies were conducted to construct 3D MHD pressure drop correlations for a LM flow in an electrically insulating manifold with gradual expansion. Here, the 3D computational approach developed in that study is applied to the outlet manifold featuring gradual contraction. A systematic analysis was performed with a total number of 135 flow cases computed with COMSOL Multiphysics for Hartmann numbers 1000 < Ha < 10,000, Reynolds numbers 100 < Re < 12,000, and contraction angles 45° < θ < 75° for a fixed contraction ratio of 4. The effects of Ha, Re and θ on the flow recirculation, development length and the total pressure drop were carefully examined. A linear regression analysis was used to determine the power rule of pressure drop coefficient k related to Ha and Re, demonstrating a good match with the Ludford layer theory. Eventually, a correlation for the 3D MHD pressure drop coefficient was constructed as a function of Ha, Re and θ. Further, the results were compared against the inlet manifold. It was found that the flow in the inlet manifold exhibits larger recirculation zones. In the investigated range of Ha, Re and θ, the pressure drop coefficient k of the LM MHD flow in the gradual contraction is only slightly lower (< 8 %) than that in the gradual expansion.

70 PLASMA PHYSICS AND FUSION TECHNOLOGY↗

A data-driven approach to construct a quantitative relationship between microstructural features of fatigue cracks and contact acoustic nonlinearity

This study demonstrates the feasibility of a data-driven approach to construct a quantitative relationship between nonlinear acoustic parameters and microstructural features of contact interfaces. The near-surface nonlinearity is measured using dynamic acousto-elastic testing (DAET) with a surface wave probe, while the microstructural features are extracted from scanning electron microscopy (SEM) images of fatigue cracks. Four aluminum alloy samples, each having a fatigue crack are prepared. Six local nonlinearity parameters are measured at different locations along the crack propagation direction. A total of 40 local measurements are acquired. A principal component analysis (PCA) reveals that all six nonlinearity parameters are correlated and hence can be replaced by one principal component (PC). Fifteen crack micro-geometrical features at each measurement point were extracted from the SEM images. Regression analysis is used to relate the PC of the nonlinearity parameters to the microstructural features at the crack interface. We compare three regression models that take variable selection into account: stepwise multiple linear regression (MLR), stepwise principal component regression (PCR), and least absolute shrinkage and selection operator (LASSO). Despite having different principles, the three predictive models identify two features as the most significant in predicting the interface nonlinearity: the crack aperture (opening) distribution and the distance to the crack tip. The differences between the three models and the physical interpretation of the data-driven predictions are discussed.

36 MATERIALS SCIENCE↗

Plasma modification through boron particulate injection in the full tungsten environment of WEST

Recent experiments have confirmed the compatibility of extended boron particulate injections with high performance plasma discharges in the full tungsten (W) environment of WEST. Utilizing an impurity powder dropper (IPD) equipped with boron (B) powders a series of extended experimental programs providing controlled injections have quantified plasma response to varying levels of injection rate and total injection quantity. Calibration of injection quantities confirmed through post-situ testing of the IPD and cross-correlated with both high-speed camera illumination and spectroscopic measurement have allowed for the first time a fine scale determination of the effects of powder introduction on plasma performance. Plasma enhancement, consistent with turbulence reduction through profile modification, has been observed with sustained increases in the stored energy (WMHD), by 18%, electron temperature (T e ) by 35%, and neutron rate (N n ) by up to 200%, all of which scale positively with increasing powder injection rates. These injections have also resulted in both prompt and extended reductions in native impurity content, decreases in post injection radiated power, and strong decreases in divertor deuterium signatures signifying a reduction in recycling suggesting enhanced boron layer formation which provides a reduction of source terms and leads to enhanced gettering of main ion and impurity sources.

Lunsford, R. [Princeton Plasma Physics Laboratory ↗

Regional and global elevational patterns of microbial species richness and evenness

Although elevational gradients in microbial biodiversity have attracted increasing attention recently, the generality in the patterns and underlying mechanisms are still poorly resolved. Further, previous studies focused mostly on species richness, while left understudied evenness, another important aspect of biodiversity. Here, we studied the elevational patterns in species richness and evenness of stream biofilm bacteria and diatoms in six mountains in Asia and Europe. We also reviewed published results for elevational richness patterns for soil and stream microbes in a literature analysis. Our results revealed that even within the same ecosystem type (that is, stream) or geographical region, bacteria and diatoms showed contrasting patterns in diversity. Stream microbes, including present stream data, tend to show significantly increasing or decreasing elevational patterns in richness, contrasting the findings for soil microbes that typically showed nonsignificant or significantly decreasing patterns. In all six mountains for bacteria and in four mountains for diatoms, species richness and evenness were positively correlated. The variation in bacteria and diatom richness and evenness were substantially explained by anthropogenic driven factors, such as total phosphorus (TP). However, diatom richness and evenness were also related to different main drivers as richness was mostly related to pH, while evenness was most explained by TP. Our results highlight the lack of consistent elevational biodiversity patterns of microbes and further indicate that the two facets of biodiversity may respond differently to environmental gradients.

54 ENVIRONMENTAL SCIENCES↗

Enhancing anaerobic digestion of lignocellulosic biomass by mechanical cotreatment

Abstract Background The aim of this study was to increase the accessibility and accelerate the breakdown of lignocellulosic biomass to methane in an anaerobic fermentation system by mechanicalcotreatment: milling during fermentation, as an alternative to conventionalpretreatment prior to biological deconstruction. Effluent from a mesophilic anaerobic digester running with unpretreated senescent switchgrass as the predominant carbon source was collected and subjected to ball milling for 0.5, 2, 5 and 10 min. Following this, a batch fermentation test was conducted with this material in triplicate for an additional 18 days with unmilled effluent as the ‘status quo’ control. Results The results indicate 0.5 – 10 min of cotreatment increased sugar solubilization by 5– 13% when compared to the unmilled control, with greater solubilization correlated with increased milling duration. Biogas concentrations ranged from 44% to 55.5% methane with the balance carbon dioxide. The total biogas production was statistically higher than the unmilled control for all treatments with 2 or more minutes of milling (α = 0.1). Cotreatment also decreased mean particle size. Energy consumption measurements of a lab-scale mill indicate that longer durations of milling offer diminishing benefits with respect to additional methane production. Conclusions Cotreatment in anaerobic digestion systems, as demonstrated in this study, provides an alternative approach to conventional pretreatments to increase biogas production from lignocellulosic grassy material.

Biotechnology & Applied Microbiology↗

Ionospheric acoustic and gravity wave activity above low-latitude thunderstorms

In this report, we study the correlation between thunderstorm activity and ionospheric gravity and acoustic waves in the low-latitude ionosphere. We use ionospheric total electron content (TEC) measurements from the Low Latitude Ionospheric Sensor Network (LISN) and lightning measurements from the World- Wide Lightning Location Network (WWLLN). We find that ionospheric acoustic waves show a strong diurnal pattern in summer, peaking in the pre-midnight time period. However, the peak magnitude does not correspond to thunderstorm area, and the peak time is significantly after the peak in thunderstorm activity. Wintertime acoustic wave activity has no discernable pattern in these data. The coverage area of ionospheric gravity waves in the summer was found to increase with increasing thunderstorm activity. Wintertime gravity wave activity has an observable diurnal pattern unrelated to thunderstorm activity. These findings show that while thunderstorms are not the only, or dominant source of ionospheric perturbations at low-latitudes, they do have an observable effect on gravity wave activity and could be influential in acoustic wave activity.

58 GEOSCIENCES↗

Megamaser disks reveal a broad distribution of black hole mass in spiral galaxies

We use new precision measurements of black hole (BH) masses from water megamaser disks to investigate scaling relations between macroscopic galaxy properties and supermassive BH mass. The megamaser-derived BH masses span 10{sup 6}–10{sup 8} M{sub ⊙}, while all the galaxy properties that we examine (including total stellar mass, central mass density, and central velocity dispersion) lie within a narrower range. Thus, no galaxy property correlates tightly with M{sub BH} in ∼L* spiral galaxies as traced by megamaser disks. Of them all, stellar velocity dispersion provides the tightest relation, but at fixed σ{sub ∗} the mean megamaser M{sub BH} are offset by −0.6 ± 0.1 dex relative to early-type galaxies. Spiral galaxies with non-maser dynamical BH masses do not appear to show this offset. At low mass, we do not yet know the full distribution of BH mass at fixed galaxy property; the non-maser dynamical measurements may miss the low-mass end of the BH distribution due to an inability to resolve their spheres of influence and/or megamasers may preferentially occur in lower-mass BHs.

79 ASTRONOMY AND ASTROPHYSICS↗

Systematics in auroral energy spectra.

Observation of a systematic increase in the mean energy of auroral electrons as the total precipitated energy increases. The change in 4278-A N2(+) intensity from about 50 R to about 10 kR correlates better with the change in mean energy of the precipitating electrons than with the change in number flux. Nightside aurora that exhibit this property superimpose on a wide region of soft (less than or about equal to 1 keV) precipitation that extends from the equatorial boundary of aurora to well poleward of normal visible aurora. On the dayside, the soft 'cusp' precipitation generates the statistical oval, although there may be larger energy inputs equatorward of the oval.

Eather, R. H.↗