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DOE OSTI2024

Fundamentals of wildlife dosimetry and lessons learned from a decade of measuring external dose rates in the field

Methods for determining the radiation dose received by exposed biota require major improvements to reduce uncertainties and increase precision. We share our experiences in attempting to quantify external dose rates to free-ranging wildlife using GPS-coupled dosimetry methods. The manuscript is a primer on fundamental concepts in wildlife dosimetry in which the complexities of quantifying dose rates are highlighted, and lessons learned are presented based on research with wild boar and snakes at Fukushima, wolves at Chornobyl, and reindeer in Norway. GPS-coupled dosimeters produced empirical data to which numerical simulations of external dose using computer software were compared. Our data did not support a standing paradigm in risk analyses: Using averaged soil contaminant levels to model external dose rates conservatively overestimate the dose to individuals within a population. Following this paradigm will likely lead to misguided recommendations for risk management. The GPS-dosimetry data also demonstrated the critical importance of how modeled external dose rates are impacted by the scale at which contaminants are mapped. When contaminant mapping scales are coarse even detailed knowledge about each animal’s home range was inadequate to accurately predict external dose rates. Importantly, modeled external dose rates based on a single measurement at a trap site did not correlate to actual dose rates measured on free ranging animals. These findings provide empirical data to support published concerns about inadequate dosimetry in much of the published Chernobyl and Fukushima dose-effects research. Furthermore, our data indicate that a huge portion of that literature should be challenged, and that improper dosimetry remains a significant source of controversy in radiation dose-effect research.

61 RADIATION PROTECTION AND DOSIMETRY↗
DOE OSTI2026

UCB-GLOBES: An open-access mass spectral database of identified and unidentified atmospheric organic compounds

Chemical characterization of atmospheric organic aerosols using gas chromatography with 70 eV electron ionization mass spectrometry (GC/EI-MS) has been used for decades in advancing molecular marker detection and identification, though primarily through suspect screening and/or targeted analyses. To advance non-targeted analyses of environmental samples, we have catalogued approximately 27 000 mass spectra (MS) of the trimethylsilyl derivatives of semi-volatile organic aerosol (OA) analytes in the open-access University of California Berkeley Goldstein Library of Organic Biogenic Environmental Spectra (UCB-GLOBES). Analytes were observed in ambient samples from the U.S. and the Central Amazon and/or laboratory simulations of secondary OA (SOA) formation. These samples are representative of OA under urban and biomass burning influences as well as SOA derived from biogenic precursors (e.g., isoprene, monoterpenes, sesquiterpenes) and biomass burning intermediates. MS are documented in UCB-GLOBES without regard to known chemical identity, annotated with extensive metadata such as sample source/experimental conditions, any structural information gained from MS analyses, and predicted chemical properties such as average carbon oxidation state and carbon number. UCB-GLOBES MS are compatible for importing into the NIST MS Search program, and we have also provided a Jupyter Notebook for MS visualization and comparisons. We demonstrate the utility of UCB-GLOBES through MS reanalyses of prior analytes observed in ambient data, finding a 20 % reduction in the number of analytes assigned to OA source categories reliant solely on time series correlation and an overall 11 % increase in new MS-based OA source categorization for the Southeast U.S. For 1513 analytes observed previously in the Central Amazon, we found 375 MS matches using UCB-GLOBES vs. 136 MS matches during prior analyses, representing a 14 % gain in newly confirmed or newly categorized OA species. While OA from laboratory oxidation experiments in UCB-GLOBES are highly diverse chemically, on average only 29 % of UCB-GLOBES MS have a mass spectral match to another MS entry in UCB-GLOBES and/or in databases of known compounds (i.e. NIST MS Database, Adams Essential Oil, MANE Flavor and Fragrance Company). This indicates that roughly 70 % of UCB-GLOBES MS are unique thus far, not observed more than once among the laboratory oxidation samples and ambient data in UCB-GLOBES MS. Further, only 18 % can be positively identified using these databases or known authentic standards. This points to a large gap between these laboratory simulations and ambient OA. Overall, the UCB-GLOBES database can be utilized for improving confidence in OA source categorization and/or identification, novel chemical marker discovery, tracking chemical diversity, de novo structure and properties prediction, and improving MS search and matching algorithms. This can ultimately inform future research priorities for the chemical characterization of atmospheric organic samples.

Mass spectrometry↗
DOE OSTI2013

Identification of host response signatures of infection.

Biological weapons of mass destruction and emerging infectious diseases represent a serious and growing threat to our national security. Effective response to a bioattack or disease outbreak critically depends upon efficient and reliable distinguishing between infected vs healthy individuals, to enable rational use of scarce, invasive, and/or costly countermeasures (diagnostics, therapies, quarantine). Screening based on direct detection of the causative pathogen can be problematic, because culture- and probe-based assays are confounded by unanticipated pathogens (e.g., deeply diverged, engineered), and readily-accessible specimens (e.g., blood) often contain little or no pathogen, particularly at pre-symptomatic stages of disease. Thus, in addition to the pathogen itself, one would like to detect infection-specific host response signatures in the specimen, preferably ones comprised of nucleic acids (NA), which can be recovered and amplified from tiny specimens (e.g., fingerstick draws). Proof-of-concept studies have not been definitive, however, largely due to use of sub-optimal sample preparation and detection technologies. For purposes of pathogen detection, Sandia has developed novel molecular biology methods that enable selective isolation of NA unique to, or shared between, complex samples, followed by identification and quantitation via Second Generation Sequencing (SGS). The central hypothesis of the current study is that variations on this approach will support efficient identification and verification of NA-based host response signatures of infectious disease. To test this hypothesis, we re-engineered Sandia's sophisticated sample preparation pipelines, and developed new SGS data analysis tools and strategies, in order to pioneer use of SGS for identification of host NA correlating with infection. Proof-of-concept studies were carried out using specimens drawn from pathogen-infected non-human primates (NHP). This work provides a strong foundation for large-scale, highly-efficient efforts to identify and verify infection-specific host NA signatures in human populations.

Branda, Steven S.↗
NASA NTRS1999

BeppoSAX Observation of NGC 7582: Constraints on the X-Ray Absorber

This paper presents a BeppoSAX observation of NGC 7582 made during 1998 November and an optical spectrum taken in 1998 October. The new X-ray data reveal a previously unknown hard X-ray component in NGC 7582, peaking close to 20 keV. Rapid variability is observed with correlated changes in the 5-10 and 13-60 keV bands indicating that a single continuum component, produced by the active nucleus, provides the, dominant flux across both bands. Comparison between RXTE and BeppoSAX data reveals changes in the 2 - 10 keV flux on timescales of months. Changes in the nuclear X-ray flux appear unrelated to the gradual decline in optical flux noted since the high-state in 1998 July. The 0.5 - 2 keV flux of NGC 7582 is not significantly variable within the BeppoSAX observation, but has brightened by a factor of approximately 2 since the ASCA observation of 1994. While there is some concern about contamination from spatially-unresolved sources, the long-term variability in soft X-ray flux seems most likely associated with the nucleus or an event within the host galaxy of NGC 7582. The 2 - 100 keV spectrum is well fit by a powerlaw of photon index Gamma = 1.95(sup +0.09, sub -0.18) steeper by Delta.Gamma approximately equal 0.40 than the index during the 1994 ASCA observation. The X-ray continuum is attenuated by a thick absorber of N(H) approximately 1.6 x10(exp 24)/sq cm covering approximately 60(sup +10%, sub -14%) of the nucleus plus a screen with N(sub H) approximately 1.4 x 10(exp 23)/ sq cm covering the entire nucleus. Comparison of the BeppoSAX and ASCA spectra shows an increase in the full screen by Delta.N(sub H) approximately equal 7 x 10(exp 22)/sq cm since 1994, confirming the absorption variability found by Xue et al. The increase in soft X-ray flux between 1994 and 1998 is consistent with the appearance of holes in the full screen allowing approximately < 1% of the nuclear flux to escape, and producing some clear lines-of-sight to the broad-line-region. The data are also consistent with the scenario suggested by Aretxaga et al, of the radiative onset of a type IIn supernova causing the observed optical change in NGC 7582.

Turner, T. J.↗
NASA NTRS1992

Identification of a mouse B-type cyclin which exhibits developmentally regulated expression in the germ line

To begin to examine the function of cyclins in mammalian germ cells, we have screened an adult mouse testis cDNA library for the presence of B-type cyclins. We have isolated cDNAs that encode a murine B-type cyclin, which has been designated cycB1. cycB1 was shown to be expressed in several adult tissues and in the midgestation mouse embryo. In the adult tissues, the highest levels of cycB1 transcripts were seen in the testis and ovary, which contain germ cells at various stages of differentiation. The major transcripts corresponding to cycB1 are 1.7 and 2.5 kb, with the 1.7 kb species being the predominant testicular transcript and the 2.5 kb species more abundant in the ovary. Examination of cDNAs corresponding to the 2.5 kb and 1.7 kb mRNAs revealed that these transcripts encode identical proteins, differing only in the polyadenylation signal used and therefore in the length of their 3' untranslated regions. Northern blot and in situ hybridization analyses revealed that the predominant sites of cycB1 expression in the testis and ovary were in the germinal compartment, particularly in early round spermatids in the testis and growing oocytes in the ovary. Thus cycB1 is expressed in both meiotic and postmeiotic cells. This pattern of cycB1 expression further suggests that cycB1 may have different functions in the two cell types, only one of which correlates with progression of the cell cycle.

NASA Discipline Developmental Biology↗
NASA NTRS2007

Potential of VIIRS Time Series Data for Aiding the USDA Forest Service Early Warning System for Forest Health Threats: A Gypsy Moth Defoliation Case Study

This report details one of three experiments performed during FY 2007 for the NASA RPC (Rapid Prototyping Capability) at Stennis Space Center. This RPC experiment assesses the potential of VIIRS (Visible/Infrared Imager/Radiometer Suite) and MODIS (Moderate Resolution Imaging Spectroradiometer) data for detecting and monitoring forest defoliation from the non-native Eurasian gypsy moth (Lymantria dispar). The intent of the RPC experiment was to assess the degree to which VIIRS data can provide forest disturbance monitoring information as an input to a forest threat EWS (Early Warning System) as compared to the level of information that can be obtained from MODIS data. The USDA Forest Service (USFS) plans to use MODIS products for generating broad-scaled, regional monitoring products as input to an EWS for forest health threat assessment. NASA SSC is helping the USFS to evaluate and integrate currently available satellite remote sensing technologies and data products for the EWS, including the use of MODIS products for regional monitoring of forest disturbance. Gypsy moth defoliation of the mid-Appalachian highland region was selected as a case study. Gypsy moth is one of eight major forest insect threats listed in the Healthy Forest Restoration Act (HFRA) of 2003; the gypsy moth threatens eastern U.S. hardwood forests, which are also a concern highlighted in the HFRA of 2003. This region was selected for the project because extensive gypsy moth defoliation occurred there over multiple years during the MODIS operational period. This RPC experiment is relevant to several nationally important mapping applications, including agricultural efficiency, coastal management, ecological forecasting, disaster management, and carbon management. In this experiment, MODIS data and VIIRS data simulated from MODIS were assessed for their ability to contribute broad, regional geospatial information on gypsy moth defoliation. Landsat and ASTER (Advanced Spaceborne Thermal Emission and Reflection Radiometer) data were used to assess the quality of gypsy moth defoliation mapping products derived from MODIS data and from simulated VIIRS data. The project focused on use of data from MODIS Terra as opposed to MODIS Aqua mainly because only MODIS Terra data was collected during 2000 and 2001-years with comparatively high amounts of gypsy moth defoliation within the study area. The project assessed the quality of VIIRS data simulation products. Hyperion data was employed to assess the quality of MODIS-based VIIRS simulation datasets using image correlation analysis techniques. The ART (Application Research Toolbox) software was used for data simulation. Correlation analysis between MODIS-simulated VIIRS data and Hyperion-simulated VIIRS data for red, NIR (near-infrared), and NDVI (Normalized Difference Vegetation Index) image data products collectively indicate that useful, effective VIIRS simulations can be produced using Hyperion and MODIS data sources. The r(exp 2) for red, NIR, and NDVI products were 0.56, 0.63, and 0.62, respectively, indicating a moderately high correlation between the 2 data sources. Temporal decorrelation from different data acquisition times and image misregistration may have lowered correlation results. The RPC experiment also generated MODIS-based time series data products using the TSPT (Time Series Product Tool) software. Time series of simulated VIIRS NDVI products were produced at approximately 400-meter resolution GSD (Ground Sampling Distance) at nadir for comparison to MODIS NDVI products at either 250- or 500-meter GSD. The project also computed MODIS (MOD02) NDMI (Normalized Difference Moisture Index) products at 500-meter GSD for comparison to NDVI-based products. For each year during 2000-2006, MODIS and VIIRS (simulated from MOD02) time series were computed during the peak gypsy moth defoliation time frame in the study area (approximately June 10 through July 27). Gypsy moth defoliation mapping products from simated VIIRS and MOD02 time series were produced using multiple methods, including image classification and change detection via image differencing. The latter enabled an automated defoliation detection product computed using percent change in maximum NDVI for a peak defoliation period during 2001 compared to maximum NDVI across the entire 2000-2006 time frame. Final gypsy moth defoliation mapping products were assessed for accuracy using randomly sampled locations found on available geospatial reference data (Landsat and ASTER data in conjunction with defoliation map data from the USFS). Extensive gypsy moth defoliation patches were evident on screen displays of multitemporal color composites derived from MODIS data and from simulated VIIRS vegetation index data. Such defoliation was particularly evident for 2001, although widespread denuded forests were also seen for 2000 and 2003. These visualizations were validated using aforementioned reference data. Defoliation patches were visible on displays of MODIS-based NDVI and NDMI data. The viewing of apparent defoliation patches on all of these products necessitated adoption of a specialized temporal data processing method (e.g., maximum NDVI during the peak defoliation time frame). The frequency of cloud cover necessitated this approach. Multitemporal simulated VIIRS and MODIS Terra data both produced effective general classifications of defoliated forest versus other land cover. For 2001, the MOD02-simulated VIIRS 400-meter NDVI classification produced a similar yet slightly lower overall accuracy (87.28 percent with 0.72 Kappa) than the MOD02 250-meter NDVI classification (88.44 percent with 0.75 Kappa). The MOD13 250-meter NDVI classification had a lower overall accuracy (79.13 percent) and a much lower Kappa (0.46). The report discusses accuracy assessment results in much more detail, comparing overall classification and individual class accuracy statistics for simulated VIIRS 400-meter NDVI, MOD02 250-meter NDVI, MOD02-500 meter NDVI, MOD13 250-meter NDVI, and MOD02 500-meter NDMI classifications. Automated defoliation detection products from simulated VIIRS and MOD02 data for 2001 also yielded similar, relatively high overall classification accuracy (85.55 percent for the VIIRS 400-meter NDVI versus 87.28 percent for the MOD02 250-meter NDVI). In contrast, the USFS aerial sketch map of gypsy moth defoliation showed a lower overall classification accuracy at 73.64 percent. The overall classification Kappa values were also similar for the VIIRS (approximately 0.67 Kappa) versus the MOD02 (approximately 0.72 Kappa) automated defoliation detection product, which were much higher than the values exhibited by the USFS sketch map product (overall Kappa of approximately 0.47). The report provides additional details on the accuracy of automated gypsy moth defoliation detection products compared with USFS sketch maps. The results suggest that VIIRS data can be effectively simulated from MODIS data and that VIIRS data will produce gypsy moth defoliation mapping products that are similar to MODIS-based products. The results of the RPC experiment indicate that VIIRS and MODIS data products have good potential for integration into the forest threat EWS. The accuracy assessment was performed only for 2001 because of time constraints and a relative scarcity of cloud-free Landsat and ASTER data for the peak defoliation period of the other years in the 2000-2006 time series. Additional work should be performed to assess the accuracy of gypsy moth defoliation detection products for additional years.The study area (mid-Appalachian highlands) and application (gypsy moth forest defoliation) are not necessarily representative of all forested regions and of all forest threat disturbance agents. Additional work should be performed on other inland and coastal regions as well as for other major forest threats.

Spruce, Joseph P.↗
DOE OSTI2018

Enhanced scattering induced by electrostatic correlations in concentrated solutions of salt-free dipolar and ionic polymers

Here, we present a generalized theory for studying the static monomer density-density correlation function (structure factor) in concentrated solutions and melts of dipolar as well as ionic polymers. The theory captures effects of electrostatic fluctuations on the structure factor and provides insights into the origin of experimentally observed enhanced scattering at ultralow wavevectors in salt-free ionic polymers. It is shown that the enhanced scattering can originate from a coupling between the fluctuations of electric polarization and monomer density. Local and non-local effects of the polarization resulting from finite sized permanent dipoles and ion-pairs in dipolar and charge regulating ionic polymers, respectively, are considered. Theoretical calculations reveal that, similar to the salt-free ionic polymers, the structure factor for dipolar polymers can also exhibit a peak at a finite wavevector and enhanced scattering at ultralow wavevectors. Although consideration of dipolar interactions leads to attractive interactions between monomers, the enhanced scattering at ultralow wavevectors is predicted solely on the basis of the electrostatics of weakly inhomogeneous dipolar and ionic polymers without considering the effects of any aggregates or phase separation. Thus, we conclude that neither aggregation nor phase separation is necessary for observing the enhanced scattering at ultralow wavevectors in salt-free dipolar and ionic polymers. For charge regulating ionic polymers, it is shown that electrostatic interactions between charged monomers get screened with a screening length, which depends not only on the concentration of “free” counterions and coions, but also on the concentration of “adsorbed” ions on the polymer chains. Qualitative comparisons with the experimental scattering curves for ionic and dipolar polymer melts are presented using the theory developed in this work.

74 ATOMIC AND MOLECULAR PHYSICS↗
DOE OSTI2014

WE-G-BRF-06: Positron Emission Tomography (PET)-Guided Dynamic Lung Tumor Tracking for Cancer Radiotherapy: First Patient Simulations

Purpose: PET-guided dynamic tumor tracking is a novel concept of biologically targeted image guidance for radiotherapy. A dynamic tumor tracking algorithm based on list-mode PET data has been developed and previously tested on dynamic phantom data. In this study, we investigate if dynamic tumor tracking is clinically feasible by applying the method to lung cancer patient PET data. Methods: PET-guided tumor tracking estimates the target position of a segmented volume in PET images reconstructed continuously from accumulated coincidence events correlated with external respiratory motion, simulating real-time applications, i.e., only data up to the current time point is used to estimate the target position. A target volume is segmented with a 50% threshold, consistently, of the maximum intensity in the predetermined volume of interest. Through this algorithm, the PET-estimated trajectories are quantified from four lung cancer patients who have distinct tumor location and size. The accuracy of the PET-estimated trajectories is evaluated by comparing to external respiratory motion because the ground-truth of tumor motion is not known in patients; however, previous phantom studies demonstrated sub-2mm accuracy using clinically derived 3D tumor motion. Results: The overall similarity of motion patterns between the PET-estimated trajectories and the external respiratory traces implies that the PET-guided tracking algorithm can provide an acceptable level of targeting accuracy. However, there are variations in the tracking accuracy between tumors due to the quality of the segmentation which depends on target-to-background ratio, tumor location and size. Conclusion: For the first time, a dynamic tumor tracking algorithm has been applied to lung cancer patient PET data, demonstrating clinical feasibility of real-time tumor tracking for integrated PET-linacs. The target-to-background ratio is a significant factor determining accuracy: screening during treatment planning would enable appropriate patient selection for PET-guided dynamic tumor tracking in radiotherapy.

60 APPLIED LIFE SCIENCES↗
DOE OSTI2019

Stronger correlation with myocardial ischemia of high-sensitivity troponin T than other biomarkers

Background: Acute myocardial infarction (AMI) is considered a major cause of death and disability. Myocardial perfusion scintigraphy (MPS) as a non-invasive diagnostic imaging procedure and certain biomarkers associated with myocardial ischemia (ISCH), such as ischemia-modified albumin (IMA), neuropeptide Y (NPY), N-terminal pro b-type natriuretic peptide (NT-proBNP), and high-sensitivity troponin T (hsTnT) could probably aid in the detection of myocardial infarction. Methods: Between December 2011 and June 2012, we prospectively analyzed patients who underwent a MPS study with the clinical question of myocardial ISCH. An exercise test was performed along with a MPS. Blood was drawn from the patients before exercise and the within 3 minutes from achieving maximum load and was analyzed for the aforementioned biomarkers. Results: A total of 71 patients (56 men and 15 women) were enrolled with a mean age of 61 ± 12 years. Twenty-six patients (36.6%) showed reduced uptake on stress MPS images that normalized at rest, a finding consistent with ISCH. Between ISCH and non-ISCH groups, only hsTnT levels showed a significant difference with the highest levels pertaining to the former group both before (0.0075 ng/ml vs 0.0050 ng/ml, P = 0.023) and after stress exercise (0.0085 vs 0.0050, P = 0.015). The most prominent differences were seen in higher stages of the Bruce protocol (stress duration > 9.05 minutes – P < 0.017). None of the IMA, NPY, and NP-pro BNP showed significant differences in time between the two groups. Conclusions: Although IMA, NPY, and NT-pro BNP may not detect minor ischemic myocardial insults, serum hsTnT holds a greater ability of detecting not only myocardial infarction but also less severe ischemia. Further studies with larger cohorts of patients are warranted in order to better define the role of hsTnT as a screening tool for myocardial ischemia.

62 RADIOLOGY AND NUCLEAR MEDICINE↗
DOE OSTI2021

Unraveling the intrinsic atomic physics behind x-ray absorption line shifts in warm dense silicon plasmas

Here, we present a novel free-energy density functional theory (DFT)-based methodology for optical property calculations of warm dense matter to cover a wide range of thermodynamic conditions and photon energies including the entire x-ray range. It uses Mermin–Kohn–Sham density functional theory with exchange-correlation (XC) thermal effects taken into account via a fully temperature dependent generalized gradient approximation XC functional. The methodology incorporates a combination of the ab initio molecular dynamics (AIMD) snapshotted Kubo–Greenwood optic data with a single-atom in simulation cell calculations to close the photon energy gap between the L and K edges and extend the K-edge tail toward many-keV photon energies. This gap arises in the standard scheme due to a prohibitively large number of bands required for the Kubo–Greenwood calculations with AIMD snapshots. Kubo–Greenwood data on snapshots provide an accurate description of optic properties at low photon frequencies slightly beyond the L-edge and x-ray absorption near edges structure (XANES) spectra, while data from periodic calculations with single atoms cover the tail regions beyond the edges. To demonstrate its applicability to mid-Z materials where the standard DFT-based approach is not computationally feasible, we have applied it to opacity calculations of warm dense silicon plasmas. These first-principles calculations revealed a very interesting phenomon of red-to-blue shift in K–L (1s → 2p) and K-edge absorptions along both isotherm and isochore, which are absent in most continuum-lowering models of traditional plasma physics. This new physics phenomenon can be attributed to the underlying competition between the screening of deeply bound core electrons and the screening of outer-shell electrons caused by warm-dense-plasma conditions. We further demonstrate that the ratio of 1s → 2p to the K-edge x-ray absorptions can be used to characterize warm-dense-plasma conditions. Eventually, based on our absorption calculations, we have established a first-principles opacity table (FPOT) for silicon in a wide range of material densities and temperatures.

70 PLASMA PHYSICS AND FUSION TECHNOLOGY↗
DOE OSTI2012

The relationship between anatomic noise and volumetric breast density for digital mammography

Purpose: The appearance of parenchymal/stromal patterns in mammography have been characterized as having a Wiener power spectrum with an inverse power-law shape described by the exponential parameter, {beta}. The amount of fibroglandular tissue, which can be quantified in terms of volumetric breast density (VBD), influences the texture and appearance of the patterns formed in a mammogram. Here, a large study is performed to investigate the variations in {beta} in a clinical population and to indicate the relationship between {beta} and breast density. Methods: From a set of 2686 cranio-caudal normal screening mammograms, the parameter {beta} was extracted from log-log fits to the Wiener spectrum over the range 0.15-1 mm{sup -1}. The Wiener spectrum was calculated from regions of interest in the compression paddle contact region of the breast. An in-house computer program, Cumulus V, was used to extract the volumetric breast density and identify the compression paddle contact regions of the breast. The Wiener spectra were calculated with and without modulation transfer function (MTF) correction to determine the impact of VBD on the intrinsic anatomic noise. Results: The mean volumetric breast density was 25.5% ({+-}12.6%) over all images. The mean {beta} following a MTF correction which decreased the {beta} slightly ( Almost-Equal-To -0.08) was found to be 2.87. Varying the maximum of the spatial frequency range of the fits from 0.7 to 1.0, 1.25 or 1.5 mm{sup -1} showing small decreases in the result, although the effect of the quantum noise power component on reducing {beta} was clearly observed at 1.5 mm{sup -1}. Conclusions: The texture parameter, {beta}, was found to increase with VBD at low volumetric breast densities with an apparent leveling off at higher densities. The relationship between {beta} and VBD measured here can be used to create probabilistic models for computer simulations of detectability. As breast density is a known risk predictor for breast cancer, the correlation between {beta} and VBD suggests that {beta} may provide predictive information and this will be investigated in the future.

62 RADIOLOGY AND NUCLEAR MEDICINE↗
DOE OSTI2018

Identification of Thiourea-Based Inhibitors of the B-Cell Lymphoma 6 BTB Domain via NMR-Based Fragment Screening and Computer-Aided Drug Design

Protein–protein interactions (PPI) between the transcriptional repressor B-cell lymphoma 6 (BCL6) BTB domain (BCL6 BTB ) and its corepressors have emerged as a promising target for anticancer therapeutics. However, identification of potent, drug-like inhibitors of BCL6 BTB has remained challenging. Using NMR-based screening of a library of fragment-like small molecules, we have identified a thiourea compound (7CC5) that binds to BCL6 BTB . From this hit, the application of computer-aided drug design (CADD), medicinal chemistry, NMR spectroscopy, and X-ray crystallography has yielded an inhibitor, 15f, that demonstrated over 100-fold improved potency for BCL6 BTB . This gain in potency was achieved by a unique binding mode that mimics the binding mode of the corepressor SMRT in the aromatic and the HDCH sites. Overall, the structure–activity relationship based on these new inhibitors will have a significant impact on the rational design of novel BCL6 inhibitors, facilitating the identification of therapeutics for the treatment of BCL6-dependent tumors.

60 APPLIED LIFE SCIENCES↗
DOE OSTI2026

Accurate energies for ππ* excited states via exchange scaling: the XS-CASSCF method

The state-averaged complete-active space self-consistent field method (SA-CASSCF) is a widely employed electronic structure method used for studying photochemistry and dynamics owing to its ability to provide a reliable description even of complicated cases while still retaining computational efficiency. However, SA-CASSCF suffers from one Achilles heel, related to the description of ionic ππ* excited states, whose energy is often overestimated by 1–2 eV. In light of this challenge, we present the XS-CASSCF method, a new approach based on the idea of exchange scaling (XS) that screens the involved energy terms to improve the excitation energies of singlet ionic ππ* states. First, we illustrate the power of the XS-CASSCF method using hexatriene and para-quinodimethane as examples, showing that it corrects the targeted ionic states while leaving the other states largely unaffected, giving root-mean-square errors (RMSE) below 0.2 eV for the four lowest states in both cases. Subsequently, XS-CASSCF vertical excitation energies are tested against theoretical best estimates for a set of 11 molecules and 56 excited states. XS-CASSCF performs exceptionally well for the ππ* states of hydrocarbons, reducing the RMSE over 21 excitation energies from 0.96 to 0.27 eV. In the challenging subset of molecules with heteroatoms and a larger number of ππ* and nπ* states, we find that improvements can also be obtained, albeit not as pronounced. We conclude with an outlook into more realistic molecular materials focusing on their singlet–triplet (S 1 /T 1 ) gaps, finding that significant improvements can be obtained along the whole range of S 1 /T 1 gaps studied, going from 0.1 eV to more than 1.5 eV. Owing to notable improvements across significant classes of molecules combined with its conceptual simplicity, we believe that XS-CASSCF is a promising addition to the electronic structure toolbox, serving both as a standalone electronic structure method and as a starting point for further correlated treatment.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2021

Comparison of Different Variants of the U.S. Army Occupational Physical Assessment Test

The U.S. Army Occupational Physical Assessment Test (OPAT) is a pre-enlistment physical employment screening assessment developed to place recruits and soldiers into Military Occupational Specialties (MOSs) based on their physical capabilities in order to optimize performance and limit injury. The OPAT consists of the seated power throw (SPT), strength deadlift (SDL), standing long jump, and interval aerobic run. During the scientific validation of the OPAT, two variants of the SPT and two variants of the SDL were used. Although the OPAT was validated using both variants for each test, U.S. Army scientists and policymakers have received queries regarding how these variants compare to each other. Therefore, the purpose of this study was to compare different variants of the SPT and SDL. Thirty-two participants (14 male and 18 female) between the ages of 18 and 42 years visited the laboratory on one occasion and performed two variants of the SPT (seated on the ground [the current OPAT standard] versus seated in a chair with a 35 cm seat height) and two variants of the SDL (using a hex-bar [the current OPAT standard] versus using paired dumbbells). Testing order for the different variants was randomized. The protocol was approved by the U.S. Army Medical Research and Development Command Institutional Review Board. Performing the SPT from a chair significantly (P < .05) increased performance when compared to performing the SPT from the ground (5.4 ± 1.3 m versus 5.0 ± 1.4 m, respectively). Values for the two SPT variants were correlated (tau = 0.90). Performing the SDL using the hex-bar significantly increased the maximal weight lifted when compared to performing the SDL using paired dumbbells (86.9 ± 18.4 kg versus 83.1 ± 18.0 kg, respectively). Values for the two SDL variants were correlated (tau = 0.83). Performing different variants of the SPT and SDL influenced the resulting score. Although these findings do not alter the administration or scoring of the OPAT, they do provide a valuable reference in the event of future inquiries regarding the development of the OPAT.

General & Internal Medicine↗
DOE OSTI2022

An optimally tuned range-separated hybrid starting point for ab initio GW plus Bethe–Salpeter equation calculations of molecules

The ab initio GW plus Bethe–Salpeter equation (GW-BSE, where G is the one particle Green's function and W is the screened Coulomb interaction) approach has emerged as a leading method for predicting excitations in both solids and molecules with a predictive power contingent upon several factors. Among these factors are the (1) generalized Kohn–Sham eigensystem used to construct the GW self-energy and to solve the BSE and (2) the efficacy and suitability of the Tamm–Dancoff approximation. Here, we present a detailed benchmark study of low-lying singlet excitations from a generalized Kohn–Sham (gKS) starting point based on an optimally tuned range-separated hybrid (OTRSH) functional. We show that the use of this gKS starting point with one-shot G0W0 and G0W0-BSE leads to the lowest mean absolute errors (MAEs) and mean signed errors (MSEs), with respect to high-accuracy reference values, demonstrated in the literature thus far for the ionization potentials of the GW100 benchmark set and for low-lying neutral excitations of Thiel’s set molecules in the gas phase, without the need for self-consistency. The MSEs and MAEs of one-shot G0W0-BSE@OTRSH excitation energies are comparable to or lower than those obtained with other functional starting points after self-consistency. Additionally, we compare these results with linear-response time-dependent density functional theory (TDDFT) calculations and find GW-BSE to be superior to TDDFT when calculations are based on the same exchange-correlation functional. This work demonstrates tuned range-separated hybrids used in combination with GW and GW-BSE can greatly suppress starting point dependence for molecules, leading to accuracy similar to that for higher-order wavefunction-based theories for molecules without the need for costlier iterations to self-consistency.

McKeon, Caroline A. (ORCID:0000000217373503)↗
DOE OSTI2016

Highly-defective nanocrystals of ZnS formed via dissimilatory bacterial sulfate reduction: A comparative study with their abiogenic analogues

The physicochemical properties of a (nano)mineral are strongly affected by its formation processes, and thus, may indicate the (nano)mineral’s formation environment and mechanism. This correlation, although relevant to a myriad of geological, environmental, and material-science processes, has not yet been fully appreciated and systematically explored. In this study, using the Zn–S system, we demonstrate that biological and abiotic processes at similar experimental conditions can produce distinctive particle size, morphology, and crystal structure in the formed ZnS. Specifically, bacterial sulfate reduction led to the formation of highly-defective nanocrystals of mixed sphalerite and wurtzite in a range of ~4–12 nm. By comparison, the abiotic procedures of titration- or diffusion-controlled precipitation resulted in the formation of polycrystalline aggregates that contained randomly-oriented, ultrafine crystals below ~2–3 nm. The poor crystallinity in the abiogenic samples, regardless of the sulfide addition rates, reveals an overall nucleation-dominated, crystal growth-restricted pathway for the formation of ZnS from low-temperature aqueous solutions. The difficulty in the ZnS crystallization likely stems from the intrinsic surface instability of the ZnS growth units (i.e., in the form of nanoclusters) resulting from the dipole–dipole interactions of the unit with surrounding water molecules. In the biogenic samples, the ZnS crystallinity was significantly improved, indicating that the presence of bacterial metabolites somehow promoted the crystallization process. With evidence for the enlarged {1 1 1} planes in the biogenic nanocrystals, we attribute this enhancement mainly to the selective interaction of the bacterial metabolites with polar faces of the ZnS growth units, which might have effectively screened the dipole moments in the growth units and enabled their crystallographic assembly. By revealing the intrinsic difficulty and specific pathways for the ZnS crystallization, we also present viable explanations for the exclusive occurrence of structural defects in {1 1 1} planes of the biogenic nanocrystals. The findings of our study provide insight into the origin and fate of metal sulfide nanoparticles in the environment, and have implications for biomineralization, bioremediation of metal-contaminated sites, and bacterial production of functional nanomaterials.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
NASA NTRS2012

Evaluating Nighttime CALIOP 0.532 micron Aerosol Optical Depth and Extinction Coefficient Retrievals

NASA Cloud Aerosol Lidar with Orthogonal Polarization (CALIOP) Version 3.01 5-km nighttime 0.532 micron aerosol optical depth (AOD) datasets from 2007 are screened, averaged and evaluated at 1 deg X 1 deg resolution versus corresponding/co-incident 0.550 micron AOD derived using the US Navy Aerosol Analysis and Prediction System (NAAPS), featuring two-dimensional variational assimilation of quality-assured NASA Moderate Resolution Imaging Spectroradiometer (MODIS) and Multi-angle Imaging Spectroradiometer (MISR) AOD. In the absence of sunlight, since passive radiometric AOD retrievals rely overwhelmingly on scattered radiances, the model represents one of the few practical global estimates available from which to attempt such a validation. Daytime comparisons, though, provide useful context. Regional-mean CALIOP vertical profiles of night/day 0.532 micron extinction coefficient are compared with 0.523/0.532 micron ground-based lidar measurements to investigate representativeness and diurnal variability. In this analysis, mean nighttime CALIOP AOD are mostly lower than daytime (0.121 vs. 0.126 for all aggregated data points, and 0.099 vs. 0.102 when averaged globally per normalised 1 deg. X 1 deg. bin), though the relationship is reversed over land and coastal regions when the data are averaged per normalised bin (0.134/0.108 vs. 0140/0.112, respectively). Offsets assessed within single bins alone approach +/- 20 %. CALIOP AOD, both day and night, are higher than NAAPS over land (0.137 vs. 0.124) and equal over water (0.082 vs. 0.083) when averaged globally per normalised bin. However, for all data points inclusive, NAAPS exceeds CALIOP over land, coast and ocean, both day and night. Again, differences assessed within single bins approach 50% in extreme cases. Correlation between CALIOP and NAAPS AOD is comparable during both day and night. Higher correlation is found nearest the equator, both as a function of sample size and relative signal magnitudes inherent at these latitudes. Root mean square deviation between CALIOP and NAAPS varies between 0.1 and 0.3 globally during both day/night. Averaging of CALIOP along-track AOD data points within a single NAAPS grid bin improves correlation and RMSD, though day/night and land/ocean biases persist and are believed systematic. Vertical profiles of extinction coefficient derived in the Caribbean compare well with ground-based lidar observations, though potentially anomalous selection of a priori lidar ratios for CALIOP retrievals is likely inducing some discrepancies. Mean effective aerosol layer top heights are stable between day and night, indicating consistent layer-identification diurnally, which is noteworthy considering the potential limiting effects of ambient solar noise during day.

aerosol optical depth↗
DOE OSTI2013

Rh-Based Mixed Alcohol Synthesis Catalysts: Characterization and Computational Report

The U.S. Department of Energy is conducting a program focused on developing a process for the conversion of biomass to bio-based fuels and co-products. Biomass-derived syngas is converted thermochemically within a temperature range of 240 to 330°C and at elevated pressure (e.g., 1200 psig) over a catalyst. Ethanol is the desired reaction product, although other side compounds are produced, including C 3 to C 5 alcohols; higher (i.e., greater than C 1 ) oxygenates such as methyl acetate, ethyl acetate, acetic acid and acetaldehyde; and higher hydrocarbon gases such as methane, ethane/ethene, propane/propene, etc. Saturated hydrocarbon gases (especially methane) are undesirable because they represent a diminished yield of carbon to the desired ethanol product and represent compounds that must be steam reformed at high energy cost to reproduce CO and H 2 . Ethanol produced by the thermochemical reaction of syngas could be separated and blended directly with gasoline to produce a liquid transportation fuel. Additionally, higher oxygenates and unsaturated hydrocarbon side products such as olefins also could be further processed to liquid fuels. The goal of the current project is the development of a Rh-based catalyst with high activity and selectivity to C 2 + oxygenates. This report chronicles an effort to characterize numerous supports and catalysts to identify particular traits that could be correlated with the most active and/or selective catalysts. Carbon and silica supports and catalysts were analyzed. Generally, analyses provided guidance in the selection of acceptable catalyst supports. For example, supports with high surface areas due to a high number of micropores were generally found to be poor at producing oxygenates, possibly because of mass transfer limitations of the products formed out of the micropores. To probe fundamental aspects of the complicated reaction network of CO with H 2 , a computational/ theoretical investigation using quantum mechanical and ab initio molecular dynamics calculations was initiated in 2009. Computational investigations were performed first to elucidate understanding of the nature of the catalytically active site. Thermodynamic calculations revealed that Mn likely exists as a metallic alloy with Rh in Rh-rich environments under reducing conditions at the temperatures of interest. After determining that reduced Rh-Mn alloy metal clusters were in a reduced state, the activation energy barriers of numerous transition state species on the catalytically active metal particles were calculated to compute the activation barriers of several reaction pathways that are possible on the catalyst surface. Comparison of calculations with a Rh nanoparticle versus a Rh-Mn nanoparticle revealed that the presence of Mn enabled the reaction pathway of CH with CO to form an adsorbed CHCO species, which was a precursor to C 2 + oxygenates. The presence of Mn did not have a significant effect on the rate of CH 4 production. Ir was observed during empirical catalyst screening experiments to improve the activity and selectivity of Rh-Mn catalysts. Thus, the addition of Ir to the Rh-Mn nanoparticles also was probed computationally. Simulations of Rh-Mn-Ir nanoparticles revealed that, with sufficient Ir concentrations, the Rh, Mn and Ir presumably would be well mixed within a nanoparticle. Activation barriers were calculated for Rh-Mn-Ir nanoparticles for several C-, H-, and O-containing transitional species on the nanoparticle surface. It was found that the presence of Ir opened yet another reactive pathway whereby HCO is formed and may undergo insertion with CHx surface moieties. The reaction pathway opened by the presence of Ir is in addition to the CO + CH pathway opened by the presence of Mn. Similar to Mn, the presence of Ir was not found to not affect the rate of CH 4 production.

catalyst↗