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DOE OSTI2017

Chlorophyll a with a farnesyl tail in thermophilic cyanobacteria

Photosystem II (PSII) of oxygenic photosynthetic organisms normally contains exclusively chlorophyll a (Chl a ) as its major light-harvesting pigment. Chl a canonically consists of the chlorin headgroup with a 20-carbon, 4-isoprene unit, phytyl tail. We have examined the 1.9 Å crystal structure of PSII from thermophilic cyanobacteria reported by Shen and coworkers in 2012 (PDB accession of 3ARC/3WU2). A newly refined electron density map from this structure, presented here, reveals that some assignments of the cofactors may be different from those modeled in the 3ARC/3WU2 structure, including a specific Chl a that appears to have a truncated tail by one isoprene unit. Here, we provide experimental evidence using high-performance liquid chromatography and mass spectrometry for a small population of Chl a esterified to a 15-carbon farnesyl tail in PSII of thermophilic cyanobacteria.

59 BASIC BIOLOGICAL SCIENCES↗

DOE OSTI2020

Correlation of SWIR imaging with LPBF 304L stainless steel part properties

In the Laser Powder Bed Fusion (LPBF) process, the local thermal history can vary significantly over a part as the heat transfer characteristics and the laser scan path are geometry dependent. The variations introduce the potential for defects that lead to part failure, some of which are difficult to identify non-destructively with common ex-situ evaluation techniques. These defects include significant microstructural and mechanical property differences in the part interiors. In this paper, thermal features are extracted from in-situ Short-Wave Infrared (SWIR) imaging measurements to compile voxel based part representations and understand how the complexities in the thermal history affect part performance. The deviations in thermal features due to different laser processing parameters and complex scan pathing are explored. Empirical correlations are developed to map thermal features with the engineering properties (bulk yield strength, area percentage porosity, and local state) of 304L stainless steel parts manufactured by LPBF. Processing modes (insufficient melting and keyholing) are determined by mapping part property measurements with multiple thermal features. Generating the relationships between thermographic measurements and resulting SLM part properties lays the foundation for in-situ part qualification.

36 MATERIALS SCIENCE↗

DOE OSTI2019

Is more always better? Tribofilm evolution and tribological behavior impacted by the concentration of ZDDP, ionic liquid, and ZDDP-Ionic liquid combination

Anti-wear additives (AWs), like zinc dialkyldithiophosphates (ZDDPs), have been used in lubricants for more than a half-century, and more effective candidate AWs, like oil-soluble ionic liquids (ILs), are emerging. However, there is a lack of fundamental understanding of how the AW concentration impacts the tribochemical activities at the contact interface. This study systematically investigated the friction and wear behavior in correlation to the tribofilm morphology and composition as a function of the concentration of a ZDDP, a phosphonium-alkylphosphate IL, and an IL+ZDDP combination. The ZDDP concentration rising from 0.4 to 6.4 wt% caused a proportionally increased friction coefficient, which was well correlated to a thicker, rougher, and more brittle tribofilm. This was further understood by the decreasing phosphates but increasing sulfur compounds in the ZDDP tribofilm. In contrast, the IL and IL+ZDDP maintained a low and stable friction coefficient at 0.5 wt% or above. There was no sulfur in the IL tribofilm, and the sulfur compounds were maintained at a low level in the tribofilm for IL+ZDDP even at high concentrations. Results suggested minimizing the sulfur content in the tribofilm would be an effective way to control the friction. An interesting V-shape relationship between the AW concentration and the wear loss was observed for both the IL-containing AWs, with an optimum at 2 wt% for the IL alone and 0.46–0.92 wt% for the IL+ZDDP, respectively. A unique heat map was created using the phosphorus binding energy distribution to reveal the phosphate polymerization at different depths of the tribofilms, which provided additional insight for the tribofilm evolution.

36 MATERIALS SCIENCE↗

DOE OSTI2018

Recombination activity of grain boundaries in high-performance multicrystalline Si during solar cell processing

Here in this work, we applied internal quantum efficiency mapping to study the recombination activity of grain boundaries in High Performance Multicrystalline Silicon under different processing conditions. Wafers were divided into groups and underwent different thermal processing, consisting of phosphorus diffusion gettering and surface passivation with hydrogen rich layers. After these thermal treatments, wafers were processed into heterojunction with intrinsic thin layer solar cells. Light Beam Induced Current and Electron Backscatter Diffraction were applied to analyse the influence of thermal treatment during standard solar cell processing on different types of grain boundaries. The results show that after cell processing, most random-angle grain boundaries in the material are well passivated, but small-angle grain boundaries are not well passivated. Special cases of coincidence site lattice grain boundaries with high recombination activity are also found. Based on micro-X-ray fluorescence measurements, a change in the contamination level is suggested as the reason behind their increased activity. Published by AIP Publishing.

36 MATERIALS SCIENCE↗

DOE OSTI2026

Correlational selection and genetic architecture shape the evolution of the leaf economics spectrum in a perennial grass

The generality of the worldwide leaf economics spectrum (LES) has made it a pillar of trait-based ecological research. Yet, few studies have examined the processes shaping the evolution of the LES within species, in part, because most species occupy only a small portion of the LES. Here, to address this gap, we took advantage of the distinct leaf economics strategies present in different ecotypes of the phenotypically diverse perennial grass Panicum virgatum (switchgrass) to generate a genetic mapping population, which we planted in common gardens at three sites spanning 12 degrees of latitude in the central United States. With this genetic mapping population, we evaluated two potentially interacting causes of LES evolution: 1) genetic architecture, where multiple traits are influenced by either the same gene (pleiotropy) or by genes in close physical proximity (genetic linkage), and 2) correlational selection, where selection acts on traits in combination rather than in isolation. We found that shared genetic architecture influenced covariation between photosynthetic rate (A MASS ) and leaf nitrogen (N MASS ) and between A MASS and leaf mass per area (LMA). We also found that correlational selection favored the trait combinations predicted by the LES (e.g., high LMA with low N MASS or low LMA with high N MASS ) and disfavored other, mismatched trait combinations at two of the three sites. Together, these results demonstrate how the evolution of an integrated LES within species can arise from multiple evolutionary causes.

59 BASIC BIOLOGICAL SCIENCES↗

DOE OSTI2020

Shear banding, intermittency, jamming, and dynamic phases for skyrmions in inhomogeneous pinning arrays

In this work, we examine driven skyrmion dynamics in systems with inhomogeneous pinning where a strip of strong pinning coexists with a region containing no pinning. For driving parallel to the strip, we find that the initial skyrmion motion is confined to the unpinned region and the skyrmion Hall angle is zero. At larger drives, a transition occurs to a phase in which motion also appears within the pinned region, creating a shear band in the skyrmion velocity, while the skyrmion Hall angle is still zero. As the drive increases further, the flow becomes disordered and the skyrmion Hall angle increases with drive until saturating at the highest drives when the system transitions into a moving crystal phase. The different dynamic phases are associated with velocity and density gradients across the pinning boundaries. We map out the dynamic phases as a function of pinning strength, skyrmion density, and Magnus force strength, and correlate the phase boundaries with features in the velocity-force curves and changes in the local and global ordering of the skyrmion structure. For large Magnus forces, the shear banding instability is replaced by large-scale intermittent flow in the pinned region accompanied by simultaneous motion perpendicular to the direction of the drive, which appears as oscillations in the transport curves. We also examine the case of a drive applied perpendicular to the strip, where we find a jamming effect in which the skyrmion flow is blocked by skyrmion-skyrmion interactions until the drive is large enough to induce plastic flow.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗

DOE OSTI2019

Multichannel charge Kondo effect and non-Fermi-liquid fixed points in conventional and topological superconductor islands

We study multiterminal Majorana and conventional superconducting islands in the vicinity of the charge degeneracy point using bosonization and the numerical renormalization group. Both models map to the multichannel charge Kondo problem, but for noninteracting normal leads they flow to different non-Fermi-liquid fixed points at low temperatures. We compare and contrast both cases by numerically obtaining the full crossover to the low-temperature regime, and we predict distinctive transport signatures. Here, the differences between the two types of islands result from a crucial distinction between charge-2e and charge-e transfer in the conventional and topological case, respectively. In the conventional case, our results establish s-wave islands as a platform to study the intermediate multichannel Kondo fixed point. In the topological setup, the crossover temperature to non-Fermi-liquid behavior is relatively high as it is proportional to the level broadening, and the transport results are not sensitive to channel coupling anisotropy, moving away from the charge degeneracy point or including a small Majorana hybridization, which makes our proposal experimentally feasible.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗

DOE OSTI2016

SU-G-IeP1-07: Inaccuracy of Lesion Blood Flow Quantification Related to the Proton Density Reference Image in Arterial Spin Labeling MRI of Brain Tumors

Purpose: Cerebral blood flow quantification in arterial spin labeling (ASL) MRI requires an estimate of the equilibrium magnetization of blood, which is often obtained by a set of proton density (PD) reference image. Normally, a constant blood-brain partition coefficient is assumed across the brain. However, this assumption may not be valid for brain lesions. This study aimed to evaluate the impact of lesion-related PD variations on ASL quantification in patients with brain tumors. Methods: MR images for posttreatment evaluation of 42 patients with brain tumors were retrospectively analyzed. These images were acquired on a 3T MRI scanner, including T2-weighted FLAIR, 3D pseudo-continuous ASL and post-contrast T1-weighted images. Anatomical images were coregistered with ASL images using the SPM software. Regions of interest (ROIs) of the enhancing and FLAIR lesions were manually drawn on the coregistered images. ROIs of the contralateral normal appearing tissues were also determined, with the consideration of approximating coil sensitivity patterns in lesion ROIs. Relative lesion blood flow (lesion/contralateral tissue) was calculated from both the CBF map (dependent on the PD) and the ΔM map for comparison. Results: The signal intensities in both enhancing and FLAIR lesions were significantly different than contralateral tissues on the PD reference image (p<0.001). The percent signal difference ranged from −15.9 to 19.2%, with a mean of 5.4% for the enhancing lesion, and from −2.8 to 22.9% with a mean of 10.1% for the FLAIR lesion. The high/low lesion-related PD signal resulted in inversely proportional under-/over-estimation of blood flow in both enhancing and FLAIR lesions. Conclusion: Significant signal differences were found between lesions and contralateral tissues in the PD reference image, which introduced errors in blood flow quantification in ASL. The error can be up to 20% in individual patients with an average of 5- 10% for the group of patients with brain tumors.

60 APPLIED LIFE SCIENCES↗

DOE OSTI2018

Creation and Investigation of Organic Light-Emitting Structures Containing Arrays of Colloidal Quantum Dots

We have created organic electroluminescent structures—ITO/TPD/Alq3/Al and ITO/PEDOT:PSS/TPD/Alq3/Al—which are organic light-emitting diodes (OLEDs). Experiments on the incorporation of CdSe/ZnS colloidal quantum dots into the active layer of the structure have been performed. The parameters of the created structures have been determined using optical-spectroscopy methods. The appropriateness of using the method of high-speed vacuum thermal deposition as a main method for the deposition of structural layers has been demonstrated, and the possibility of accelerated formation of layers of the material without disturbing its chemical structure has been shown. By measuring the photoluminescence spectra at different points in samples, we have determined the quality of the obtained structures and plotted maps of the radiation power distribution of the material and of its thickness. Recommendations for the creation of upper contacts and other regions of light-emitting structures have been formulated. We have created organic structures with ITO/PEDOT:PSS/TPD/TPD + CQD’s CdSe/Alq3/Al colloidal quantum dots, in which electroluminescence of CdSe/ZnS quantum dots has been obtained for a wide range of applied voltages. It has been shown that the introduction of colloidal quantum dots into the structure leads to a significant modification of its electroluminescence spectrum.

77 NANOSCIENCE AND NANOTECHNOLOGY↗

DOE OSTI2023

Improved quality metrics for association and reproducibility in chromatin accessibility data using mutual information

Correlation metrics are widely utilized in genomics analysis and often implemented with little regard to assumptions of normality, homoscedasticity, and independence of values. This is especially true when comparing values between replicated sequencing experiments that probe chromatin accessibility, such as assays for transposase-accessible chromatin via sequencing (ATAC-seq). Such data can possess several regions across the human genome with little to no sequencing depth and are thus non-normal with a large portion of zero values. Despite distributed use in the epigenomics field, few studies have evaluated and benchmarked how correlation and association statistics behave across ATAC-seq experiments with known differences or the effects of removing specific outliers from the data. Here, we developed a computational simulation of ATAC-seq data to elucidate the behavior of correlation statistics and to compare their accuracy under set conditions of reproducibility. Using these simulations, we monitored the behavior of several correlation statistics, including the Pearson’s R and Spearman’s ρ coefficients as well as Kendall’s τ and Top–Down correlation. We also test the behavior of association measures, including the coefficient of determination R 2 , Kendall’s W, and normalized mutual information. Our experiments reveal an insensitivity of most statistics, including Spear man’s ρ, Kendall’s τ, and Kendall’s W, to increasing differences between simulated ATAC-seq replicates. The removal of co-zeros (regions lacking mapped sequenced reads) between simulated experiments greatly improves the estimates of correlation and association. After removing co-zeros, the R 2 coefficient and normalized mutual information display the best performance, having a closer one-to-one relationship with the known portion of shared, enhanced loci between simulated replicates. When comparing values between experimental ATAC-seq data using a random forest model, mutual information best predicts ATAC-seq replicate relationships. Collectively, this study demonstrates how measures of correlation and association can behave in epigenomics experiments. We provide improved strategies for quantifying relationships in these increasingly prevalent and important chromatin accessibility assays.

59 BASIC BIOLOGICAL SCIENCES↗

DOE OSTI2024

Evaluation of In-Situ AM Process Monitoring Techniques and Potential for Detecting Process Anomalies and Undesirable Microstructures

The US Department of Energy’s Advanced Materials and Manufacturing Technologies (AMMT) program is pursuing rapid qualification of new materials for fabrication of nuclear relevant components using advanced manufacturing techniques. Particular interest is placed on code-qualifying stainless steel (SS) 316H processed by laser powder bed fusion (LPBF) additive manufacturing. A paradigm that incorporates data from in-situ sensing during the printing, ex-situ characterization, and advanced artificial intelligence–based models was established under the Transformation Challenge Reactor (TCR) program to develop a pedigree for each fabricated component that could be tracked from the feedstock to the component’s release for application. Under the TCR program, the Peregrine software was developed as a tool for incorporating the vast amounts of in-situ and ex-situ characterization data collected; all data stored on a rapidly growing digital platform. The digital platform allows for users to link site-specific process anomalies to the macro- and microstructure. The platform will eventually be able to predict component performance, which will be crucial to qualifying materials and components in risk-averse industries such as those supporting and building nuclear reactors. Current in-situ process monitoring techniques that are already integrated with software like Peregrine are advantageous for identifying process anomalies including powder spatter, component edge swelling, recoating-build interactions, and so on. However, additional data are required to fully predict the resulting microstructures needed for identifying relationships to component performance. The rapid cooling rates observed in LPBF are some of the highest of any bulk manufacturing process, resulting in heterogenous microstructures and typically causing anisotropy in mechanical properties. Moreover, evolved residual thermal stresses are high, which can cause severe defects such as delamination or cracking. Therefore, other in-situ monitoring methods are warranted for exploration to measure and map the thermal history, and potentially the stress state, of each build. This report summarizes different in-situ monitoring strategies proposed for LPBF with a focus on the more developed sensor systems. Novel capabilities for measuring melt pool temperatures are also addressed to better inform modeling efforts.

36 MATERIALS SCIENCE↗

DOE OSTI2016

Long-Term Post-Disturbance Forest Recovery in the Greater Yellowstone Ecosystem Analyzed Using Landsat Time Series Stack

Forest recovery from past disturbance is an integral process of ecosystem carbon cycles, and remote sensing provides an effective tool for tracking forest disturbance and recovery over large areas. Although the disturbance products (tracking the conversion from forest to non-forest type) derived using the Landsat Time Series Stack-Vegetation Change Tracker (LTSS-VCT) algorithm have been validated extensively for mapping forest disturbances across the United States, the ability of this approach to characterize long-term post-disturbance recovery (the conversion from non-forest to forest) has yet to be assessed. Here in this study, the LTSS-VCT approach was applied to examine long-term (up to 24 years) post-disturbance forest spectral recovery following stand-clearing disturbances (fire and harvests) in the Greater Yellowstone Ecosystem (GYE). Using high spatial resolution images from Google Earth, we validated the detectable forest recovery status mapped by VCT by year 2011. Validation results show that the VCT was able to map long-term post-disturbance forest recovery with overall accuracy of ~80% for different disturbance types and forest types in the GYE. Harvested areas in the GYE have higher percentages of forest recovery than burned areas by year 2011, and National Forests land generally has higher recovery rates compared with National Parks. The results also indicate that forest recovery is highly related with forest type, elevation and environmental variables such as soil type. Findings from this study can provide valuable insights for ecosystem modeling that aim to predict future carbon dynamics by integrating fine scale forest recovery conditions in GYE, in the face of climate change. Lastly, with the availability of the VCT product nationwide, this approach can also be applied to examine long-term post-disturbance forest recovery in other study regions across the U.S.

1988 Yellowstone Fires↗

DOE OSTI2017

Spitzer ’s View of the Candidate Cluster and Protocluster Catalog (CCPC)

The Candidate Cluster and Protocluster Catalog contains 218 galaxy overdensities composed of more than 2000 galaxies with spectroscopic redshifts spanning the first few Gyr after the Big Bang (2.0 ≤ z < 6.6). We use Spitzer archival data to track the underlying stellar mass of these overdense regions in various temporal cross sections by building rest-frame near-infrared luminosity functions (LFs) across the span of redshifts. This exercise maps the stellar growth of protocluster galaxies, as halos in the densest environments should be the most massive from hierarchical accretion. The characteristic apparent magnitude, m *( z ), is relatively flat from 2.0 ≤ z < 6.6, consistent with a passive evolution of an old stellar population. This trend maps smoothly to lower redshift results of cluster galaxies from other works. We find no difference in the LFs of galaxies in the field versus protoclusters at a given redshift apart from their density.

79 ASTRONOMY AND ASTROPHYSICS↗

NASA NTRS1972

Size frequency distribution of Martian craters and relative age of light and dark terrains.

Light and dark terrains in and around Meridiani Sinus, mapped on the imagery from Mariner 6 and Mariner 7, were found to have significantly different cumulative size frequency distributions of craters. The light terrain on a mosaic of frames 6N11, 6N13, and 6N19 has a greater proportion of large craters and a lesser proportion of smaller craters than the dark terrain on the same frames. The light terrain is interpreted to be generally older than the dark terrain. The filling or partial filling of the smaller craters on the light terrain by surface detritus is suggested. Several wide-angle frames have remarkably similar cumulative crater size frequency distributions that may be representative of a large portion of the Martian surface.

Woronow, A.↗

NASA NTRS1973

Task 1: Water Depth Management, 1388

The author has identified the following significant results. ERTS-1 MSS data taken on October 10, 1972, of the Little Bahama Bank are being used to demonstrate the use of ERTS-1 data for mapping of shallow water features for the purpose of upgrading world navigation charts. Marked reflectance differences occur for the shallow water areas in bands 4, 5, and 6. Digital processing of two adjacent data tapes within the ERTS-1 frame covering an area of about 40 by 40 miles has been completed. Correlation of depth measurements to 5 meters has been successful. A mathematical model for depth measurements using ratio of voltages in band 4 and 5 has been successfully developed and is being tested for accuracy. Additional studies for areas near Puerto Rico and in northern Lake Michigan will be undertaken. Satellite data will also provide geographical evidence for verifying existence or nonexistence of doubtful shoal waters now appearing on world charts and considered to be hazardous to shipping.

Polcyn, F. C.↗

NASA NTRS1973

Calculations of water depth from ERTS-MSS data

ERTS-1 MSS data taken on October 10, 1972 of the Little Bahama Bank are being used to demonstrate the use of ERTS-1 data for mapping of shallow water features for the purpose of upgrading world navigation charts. Marked reflectance differences occur for the shallow water areas in Bands 4, 5, and 6. Digital processing of two adjacent data tapes within the ERTS frame covering an area of about 40 by 40 miles has been completed. Correlation of depth measurements to 5 meters has been successful. A mathematical model for depth measurements using ratio of voltages in Band 4 and 5 has been successfully developed and is being tested for accuracy. Additional studies for areas near Puerto Rico and in Northern Lake Michigan will be undertaken. Satellite data will also provide geographical evidence for verifying existence or nonexistence of doubtful shoal waters now appearing on world charts and considered to be hazardous to shipping.

Polcyn, F. C.↗

NASA NTRS1975

A multidisciplinary study of earth resources imagery of Australia, Antarctica and Papua, New Guinea

The author has identified the following significant results. A thirteen category recognition map was prepared, showing forest, water, grassland, and exposed rock types. Preliminary assessment of classification accuracies showed that water, forest, meadow, and Niobrara shale were the most accurately mapped classes. Unsatisfactory results, were obtained in an attempt to discrimate sparse forest cover over different substrates. As base elevation varied from 7,000 to 13,000 ft, with an atmospheric visibility of 48 km, no changes in water and forest recognition were observed. Granodiorite recognition accuracy decreased monotonically as base elevation increased, even though the training set location was at 10,000 ft elevation. For snow varying in base elevation from 9400 to 8420 ft, recognition decreases from 99% at the 9400 ft training set elevation to 88% at 8420 ft. Calculations of expected radiance at the ERTS sensor from snow reflectance measured at the site and from Turner model calculations of irradiance, transmission and path radiance, reveal that snow signals should not be clipped, assuming that calculations and ERTS calibration constants were correct.

Fisher, N. H.↗

NASA NTRS1977

Significance of operator variation and the angle of illumination in lineament analysis on synoptic images

The significance of operator variation and the angle of illumination in acquired imagery is analyzed for lineament analysis. Five operators analyzed a LANDSAT image and four photographs of a plastic relief map illuminated at a low angle from varying directions of the Prescott, Arizona region. Significant differences were found in both number and length of the lineaments recognized by the different investigators for the images. The actual coincidence of lineaments recognized by the investigators for the same image is exceptionally low. Even the directional data on lineament orientation is significantly different from operator to operator and from image to image. Cluster analysis of the orientation data displays a clustering by operators rather than by images. It is recommended that extreme caution be taken before attempting to compare different investigators' results in lineament analysis.

Siegal, B. S.↗