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DOE OSTI2016

Filling in the GAPS: evaluating completeness and coverage of open-access biodiversity databases in the United States

Primary biodiversity data constitute observations of particular species at given points in time and space. Open-access electronic databases provide unprecedented access to these data, but their usefulness in characterizing species distributions and patterns in biodiversity depend on how complete species inventories are at a given survey location and how uniformly distributed survey locations are along dimensions of time, space, and environment. Our aim was to compare completeness and coverage among three open-access databases representing ten taxonomic groups (amphibians, birds, freshwater bivalves, crayfish, freshwater fish, fungi, insects, mammals, plants, and reptiles) in the contiguous United States. We compiled occurrence records from the Global Biodiversity Information Facility (GBIF), the North American Breeding Bird Survey (BBS), and federally administered fish surveys (FFS). In this study, we aggregated occurrence records by 0.1° × 0.1° grid cells and computed three completeness metrics to classify each grid cell as well-surveyed or not. Next, we compared frequency distributions of surveyed grid cells to background environmental conditions in a GIS and performed Kolmogorov–Smirnov tests to quantify coverage through time, along two spatial gradients, and along eight environmental gradients. The three databases contributed >13.6 million reliable occurrence records distributed among >190,000 grid cells. The percent of well-surveyed grid cells was substantially lower for GBIF (5.2%) than for systematic surveys (BBS and FFS; 82.5%). Still, the large number of GBIF occurrence records produced at least 250 well-surveyed grid cells for six of nine taxonomic groups. Coverages of systematic surveys were less biased across spatial and environmental dimensions but were more biased in temporal coverage compared to GBIF data. GBIF coverages also varied among taxonomic groups, consistent with commonly recognized geographic, environmental, and institutional sampling biases. Lastly, this comprehensive assessment of biodiversity data across the contiguous United States provides a prioritization scheme to fill in the gaps by contributing existing occurrence records to the public domain and planning future surveys.

59 BASIC BIOLOGICAL SCIENCES↗

DOE OSTI2022

Plant Nutrition Influences Resistant Maize Defense Responses to the Fall Armyworm ( Spodoptera frugiperda )

Plants are often confronted by different groups of herbivores, which threaten their growth and reproduction. However, they are capable of mounting defenses against would-be attackers which may be heightened upon attack. Resistance to insects often varies among plant species, with different genotypes exhibiting unique patterns of chemical and physical defenses. Within this framework, plant access to nutrients may be critical for maximal functioning of resistance mechanisms and are likely to differ among plant genotypes. In this study, we aimed to test the hypothesis that access to nutrition would alter the expression of plant resistance to insects and alter insect performance in a manner consistent with fertilization regime. We used two maize (Zea mays) genotypes possessing different levels of resistance and the fall armyworm (Spodoptera frugiperda) as model systems. Plants were subjected to three fertilization regimes prior to assessing insect-mediated responses. Upon reaching V4 stage, maize plants were separated into two groups, one of which was infested with fall armyworm larvae to induce plant defenses. Plant tissue was collected and used in insect bioassays and to measure the expression of defense-related genes and proteins. Insect performance differed between the two plant genotypes substantially. For each genotype, fertilization altered larval performance, where lower fertilization rates hindered larval growth. Induction of plant defenses by prior herbivory substantially reduced naïve fall armyworm growth in both genotypes. The effects between fertilization and induced defenses were complex, with low fertilization reducing induced defenses in the resistant maize. Gene and protein expression patterns differed between the genotypes, with herbivory often increasing expression, but differing between fertilization levels. The soluble protein concentrations did not change across fertilization levels but was higher in the susceptible maize genotype. These results demonstrate the malleability of plant defenses and the cascading effects of plant nutrition on insect herbivory.

54 ENVIRONMENTAL SCIENCES↗

DOE OSTI2019

Electricity consumption patterns within cities: application of a data-driven settlement characterization method

Urban areas presently consume around 75% of global primary energy supply, which is expected to significantly increase in the future due to urban growth. Having sustainable, universal energy access is a pressing challenge for most parts of the globe. Understanding urban energy consumption patterns may help to address the challenges to urban sustainability and energy security. However, urban energy analyses are severely limited by the lack of urban energy data. Such datasets are virtually non-existent for the developing countries. As per current projections, most of the new urban growth is bound to occur in these data-starved regions. Hence, there is an urgent need of research methods for monitoring and quantifying urban energy utilization patterns. Here, we apply a data-driven approach to characterize urban settlements based on their formality, which is then used to assess intra-urban urban energy consumption in Johannesburg, South Africa; Sana’a, Yemen; and Ndola, Zambia. Electricity is the fastest growing energy fuel. By analyzing the relationship between the settlement types and the corresponding nighttime light emission, a proxy of electricity consumption, we assess the differential electricity consumption patterns. Our study presents a simple and scalable solution to fill the present data void to understand intra-city electricity consumption patterns.

32 ENERGY CONSERVATION, CONSUMPTION, AND UTILIZATI↗

DOE OSTI2024

Survey on Efficient and Productive Use of Electricity In Women-Run Small Businesses in Uganda

In Uganda, women make up a large portion of the service sector, notably in informal small and micro businesses such as retail shops, food preparation, tailoring, sewing, beer brewing, basket weaving, healthcare, and hairdressing. Lawrence Berkeley National Laboratory (LBNL), and USAID, in partnership with the Clean Energy Enthusiasts (CEE), a local implementer in Uganda, designed and conducted a participatory survey to collect baseline data and information on the current state of benefits to energy access. The study included data on the uptake of efficient and productive electric (EPUE) equipment, business skills, and financial needs among small and mid-size women-led businesses in Uganda. The objective of the survey was to build evidence and identify economic activities where access to electricity has a positive impact on women’s empowerment by helping them develop new and existing businesses, improve productivity, and increase their income. The survey included questions about the type of electric equipment used and needed, electric consumption patterns, alternative sources to electricity, and business and capital barriers related to increased access. The survey results provided the basis for designing a training program tailored to the need of women entrepreneurs in the region.

32 ENERGY CONSERVATION, CONSUMPTION, AND UTILIZATI↗

DOE OSTI2021

Imaging conical intersection dynamics during azobenzene photoisomerization by ultrafast X-ray diffraction

Significance Vibronic coherences are unique features that emerge in the decisive moments of photochemistry and photophysics. Here we demonstrate how X-ray diffraction can access fundamental information about these coherences. This is enabled by recent developments at free-electron lasers, working toward temporal resolution and single-molecule accessibility of scattering-based measurements. Time-resolved diffraction patterns of the isomerization of azobenzene are simulated. The process is monitored in time via the momentum-space signal, with a special focus on the mixed elastic/inelastic scattering from coherences. We give practical ideas on how this relatively weak contribution to the signal can potentially be retrieved. A direct connection to the real-space movie of the conical intersection dynamics is made, enabling the observation of quantum coherences that direct chemical processes.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

DOE OSTI2017

DITAC FASPAX / ASIC Development [Slides]

FASPAX is an integrating detector with wide dynamic range and high burst frame rate. The detector uses in-pixel analog storage to acquire a burst of images at frame rates of up to 13 MHz, with further provision for user-defined timing schemes. The detector allows the synchrotron light source time-resolved community to access the machine's designed temporal resolution for particular fill patterns.

43 PARTICLE ACCELERATORS↗

DOE OSTI2016

BEAM-FORMING ERRORS IN MURCHISON WIDEFIELD ARRAY PHASED ARRAY ANTENNAS AND THEIR EFFECTS ON EPOCH OF REIONIZATION SCIENCE

Accurate antenna beam models are critical for radio observations aiming to isolate the redshifted 21 cm spectral line emission from the Dark Ages and the Epoch of Reionization (EOR) and unlock the scientific potential of 21 cm cosmology. Past work has focused on characterizing mean antenna beam models using either satellite signals or astronomical sources as calibrators, but antenna-to-antenna variation due to imperfect instrumentation has remained unexplored. We characterize this variation for the Murchison Widefield Array (MWA) through laboratory measurements and simulations, finding typical deviations of the order of ±10%–20% near the edges of the main lobe and in the sidelobes. We consider the ramifications of these results for image- and power spectrum-based science. In particular, we simulate visibilities measured by a 100 m baseline and find that using an otherwise perfect foreground model, unmodeled beam-forming errors severely limit foreground subtraction accuracy within the region of Fourier space contaminated by foreground emission (the “wedge”). This region likely contains much of the cosmological signal, and accessing it will require measurement of per-antenna beam patterns. However, unmodeled beam-forming errors do not contaminate the Fourier space region expected to be free of foreground contamination (the “EOR window”), showing that foreground avoidance remains a viable strategy.

79 ASTRONOMY AND ASTROPHYSICS↗

DOE OSTI2013

Identification of ultramodified proteins using top-down spectra

Post-translational modifications (PTMs) play an important role in various biological processes through changing protein structure and function. Some ultramodified proteins (like histones) have multiple PTMs forming PTM patterns that define the functionality of a protein. While bottom-up mass spectrometry (MS) has been successful in identifying individual PTMs within short peptides, it is unable to identify PTM patterns spread along entire proteins in a coordinated fashion. In contrast, top-down MS analyzes intact proteins and reveals PTM patterns along the entire proteins. However, while recent advances in instrumentation have made top-down MS accessible to many laboratories, most computational tools for top-down MS focus on proteins with few PTMs and are unable to identify complex PTM patterns. We propose a new algorithm, MS-Align-E, that identifies both expected and unexpected PTMs in ultramodified proteins. We demonstrate that MS-Align-E identifies many protein forms of histone H4 and benchmark it against the currently accepted software tools.

Environmental Molecular Sciences Laboratory↗

DOE OSTI2013

Identification of Ultramodified Proteins Using Top-Down Mass Spectra

Environmental Molecular Sciences Laboratory↗

DOE OSTI2016

Patterning at the 10 nanometer length scale using a strongly segregating block copolymer thin film and vapor phase infiltration of inorganic precursors

Here in this work, we demonstrate the use of self-assembled thin films of the cylinder-forming block copolymer poly(4-tert-butylstyrene-block-2-vinylpyridine) to pattern high density features at the 10 nm length scale. This material's large interaction parameter facilitates pattern formation in single-digit nanometer dimensions. This block copolymer's accessible order–disorder transition temperature allows thermal annealing to drive the assembly of ordered 2-vinylpyridine cylinders that can be selectively complexed with the organometallic precursor trimethylaluminum. This unique chemistry converts organic 2-vinylpyridine cylinders into alumina nanowires with diameters ranging from 8 to 11 nm, depending on the copolymer molecular weight. Graphoepitaxy of this block copolymer aligns and registers sub-12 nm diameter nanowires to larger-scale rectangular, curved, and circular features patterned by optical lithography. The alumina nanowires function as a robust hard mask to withstand the conditions required for patterning the underlying silicon by plasma etching. Lastly, we conclude with a discussion of some of the challenges that arise with using block copolymers for patterning at sub-10 nm feature sizes.

36 MATERIALS SCIENCE↗

DOE OSTI2019

Image encryption and watermarking combined dynamic chaotic hopping pattern with double random phase encoding DRPE

In modern civilization information, security is a crucial problem. Image encryption and watermarking can effectively protect information from unauthorized access. This paper introduces a new vigorous symmetric optical image encryption and watermarking technique. This technique depends on a novel dynamic delay chaotic hopping pattern (DDCHP) combined with double random phase encoding (DRPE). To get a robust watermark image, the plain image is first watermarked with a binary secret message using a new chaotic hopping pattern (CHP) and then encrypted using a DRPE system that is controlled by double random independent keys generated with double DDCHP. In this symmetric cryptosystem, three different chaotic maps are used to enlarge the key space of the proposed cryptosystem against brute-force attack and overcome the linearity and vulnerable of the classical DRPE. The system keys are hypersensitive and their initial parameters are selected carefully. Security scrutiny proves the efficiency of the suggested cryptosystem. Therefore, the obtained simulation results prove that the cryptosystem is robust enough against the known attacks, such as statistical attack (uniform histograms of different encrypted images, correlation coefficients between the plain and the encrypted image is as low as 5.46 × 10{sup −6}), differential attack (99.99% NPCR and 38.6% UACI), brute force attack (large enough key space), and entropy attack. Moreover, the robustness of the watermark (secret message) is proved due to the solidity of CHP. The proposed approach can be used in different implementations like secure military communications, e-finance, e-healthcare, authenticated multimedia broadcasting, etc.

97 MATHEMATICS AND COMPUTING↗

DOE OSTI2016

Real-time microstructure imaging by Laue microdiffraction: A sample application in laser 3D printed Ni-based superalloys

Synchrotron-based Laue microdiffraction has been widely applied to characterize the local crystal structure, orientation, and defects of inhomogeneous polycrystalline solids by raster scanning them under a micro/nano focused polychromatic X-ray probe. In a typical experiment, a large number of Laue diffraction patterns are collected, requiring novel data reduction and analysis approaches, especially for researchers who do not have access to fast parallel computing capabilities. In this article, a novel approach is developed by plotting the distributions of the average recorded intensity and the average filtered intensity of the Laue patterns. Visualization of the characteristic microstructural features is realized in real time during data collection. As an example, this method is applied to image key features such as microcracks, carbides, heat affected zone, and dendrites in a laser assisted 3D printed Ni-based superalloy, at a speed much faster than data collection. Such analytical approach remains valid for a wide range of crystalline solids, and therefore extends the application range of the Laue microdiffraction technique to problems where real-time decision-making during experiment is crucial (for instance time-resolved non-reversible experiments).

36 MATERIALS SCIENCE↗

DOE OSTI2016

Unification and new particles at the LHC

Precision gauge coupling uni cation is one of the primary quantitative successes of low energy or split supersymmetry. Preserving this success puts severe restrictions on possible matter and gauge sectors that might appear at collider-accessible energies. In this study we enumerate new gauge sectors which are compatible with uni cation, consisting of horizontal gauge groups acting on vector-like matter charged under the Standard Model. Interestingly, almost all of these theories are in the supersymmetric conformal window at high energies and con ne quickly after the superpartners are decoupled. For a range of scalar masses compatible with both moderately tuned and minimally split supersymmetry, the con ning dynamics happen at the multi-TeV scale, leading to a spectrum of multiple spin-0 and spin-1 resonances accessible to the LHC, with unusual quantum numbers and striking decay patterns.

72 PHYSICS OF ELEMENTARY PARTICLES AND FIELDS↗

DOE OSTI2015

Optimizing Irregular Applications for Energy and Performance on the Tilera Many-core Architecture

Optimizing applications simultaneously for energy and performance is a complex problem. High performance, parallel, irregular applications are notoriously hard to optimize due to their data-dependent memory accesses, lack of structured locality and complex data structures and code patterns. Irregular kernels are growing in importance in applications such as machine learning, graph analytics and combinatorial scientific computing. Performance- and energy-efficient implementation of these kernels on modern, energy efficient, multicore and many-core platforms is therefore an important and challenging problem. We present results from optimizing two irregular applications { the Louvain method for community detection (Grappolo), and high-performance conjugate gradient (HPCCG) { on the Tilera many-core system. We have significantly extended MIT's OpenTuner auto-tuning framework to conduct a detailed study of platform-independent and platform-specific optimizations to improve performance as well as reduce total energy consumption. We explore the optimization design space along three dimensions: memory layout schemes, compiler-based code transformations, and optimization of parallel loop schedules. Using auto-tuning, we demonstrate whole node energy savings of up to 41% relative to a baseline instantiation, and up to 31% relative to manually optimized variants.

irregular applications, energy opttimization, many↗

DOE OSTI2025

Exploring Nonmotorized Travel in New York State Using 2017 National Household Travel Survey Data

This report presents systematic analysis of nonmotorized travel behavior within New York State (NYS) utilizing 2017 National Household Travel Survey data. As walking and biking assume increasingly prominent roles in advancing active transportation objectives, accessible mobility, and sustainable transportation systems, comprehensive understanding of these modal patterns becomes essential for evidence-based policy development and strategic planning initiatives. Recognizing the substantial geographic, demographic, and socioeconomic heterogeneity characterizing NYS—spanning from the concentrated urban fabric of New York City (NYC) to dispersed suburban and rural contexts—this analysis employs the structured "4Ws" analytical framework to examine participant demographics, spatial and temporal distributions, and motivational factors underlying active transportation choices relative to motorized alternatives. This methodological approach captures modal behavior patterns, user characteristics, trip purposes, and temporal variations across the state's diverse contexts. Additionally, the research examines behavioral differences among distinct user classifications, including walk-only and bike-only travelers, while conducting comparative analysis of nonmotorized travel patterns between ALICE (Asset Limited, Income Constrained, Employed) and non-ALICE household categories.

99 GENERAL AND MISCELLANEOUS↗

DOE OSTI2016

Field Testing and Modeling of Supermarket Refrigeration Systems as a Demand Response Resource

Supermarkets offer a substantial demand response (DR) resource because of their high energy intensity and use patterns; however, refrigeration as the largest load has been challenging to access. Previous work has analyzed supermarket DR using heating, ventilating, and air conditioning; lighting; and anti-sweat heaters. This project evaluated and quantified the DR potential inherent in supermarket refrigeration systems in the Bonneville Power Administration service territory. DR events were carried out and results measured in an operational 45,590-ft2 supermarket located in Hillsboro, Oregon. Key results from the project include the rate of temperature increase in freezer reach-in cases and walk-ins when refrigeration is suspended, the load shed amount for DR tests, and the development of calibrated models to quantify available DR resources. Simulations showed that demand savings of 15 to 20 kilowatts (kW) are available for 1.5 hours for a typical store without precooling and for about 2.5 hours with precooling using only the low-temperature, non-ice cream cases. This represents an aggregated potential of 20 megawatts within BPA's service territory. Inability to shed loads for medium-temperature (MT) products because of the tighter temperature requirements is a significant barrier to realizing larger DR for supermarkets. Store owners are reluctant to allow MT case set point changes, and laboratory tests of MT case DR strategies are needed so that owners become comfortable testing, and implementing, MT case DR. The next-largest barrier is the lack of proper controls in most supermarket displays over ancillary equipment, such as anti-sweat heaters, lights, and fans.

32 ENERGY CONSERVATION, CONSUMPTION, AND UTILIZATI↗

DOE OSTI2019

Formation of Ligand Clusters on Multimodal Chromatographic Surfaces

Multimodal chromatography is a powerful tool which uses multiple modes of interaction, such as charge and hydrophobicity, to purify protein-based therapeutics. In this work, we performed molecular dynamics simulations of a series of multimodal cation-exchange ligands immobilized on a hydrophilic self-assembled monolayer surface at the commercially relevant surface density (1 ligand/nm2). We found that ligands that were flexible and terminated in a hydrophobic group had a propensity to aggregate on the surface, while less flexible ligands containing a hydrophobic group closer to the surface did not aggregate. For aggregating ligands, we report this resulted in the formation of a surface pattern that contained relatively large patches of hydrophobicity and charge whose sizes exceeded the length scale of the individual ligands. On the other hand, lowering the surface density to 1 ligand/3 nm 2 reduced or eliminated this aggregation behavior. In addition, the introduction of a flexible linker (corresponding to the commercially available ligand) enhanced cluster formation and allowed aggregation to occur at lower surface densities. Further, the use of flexible linkers enabled hydrophobic groups to collapse to the surface, reducing their accessibility. Finally, we developed an approach for quantifying differences in the observed surface patterns by calculating distributions of the patch size and patch length. This clustering phenomenon is likely to play a key role in governing protein–surface interactions in multimodal chromatography. This new understanding of multimodal surfaces has important implications for developing improved predictive models and designing new classes of multimodal separation materials.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

DOE OSTI2018

Groundwater-River Water Exchange Enhances Growing Season Evapotranspiration and Carbon Uptake in a Semiarid Riparian Ecosystem

Semiarid ecosystems play a critical role in determining the interannual variability of the global terrestrial carbon sink. Water availability is a critical driver of productivity in semiarid ecosystems, which often alternate between carbon sink/source functioning during wet/dry years. In this study, we investigate how groundwater availability resulting from groundwater-river water exchange influences net ecosystem exchange of CO 2 (NEE), evapotranspiration (ET), and the surface energy balance at two semiarid ecosystems along the Columbia River in central Washington, USA. We examined 1 year of eddy covariance measurements from an upland sagebrush ecosystem primarily fed by rainfall without groundwater access and a riparian grassland ecosystem with groundwater access during the dry season due to lateral groundwater-river water exchange. The two sites had distinct seasonal patterns of NEE and ET, driven by differences in water availability. While NEE at the upland sagebrush site was strongly constrained by water availability during the dry months, access to groundwater allowed the riparian site to maintain high NEE magnitude and ET during the same dry months. The riparian site had larger annual gross primary productivity than the upland site (612 vs. 424 gC/m 2 ), which was offset by higher ecosystem respiration (558 vs. 363 gC/m 2 ). Thus, the magnitude of the annual NEE at the upland site was larger than that at the riparian site (-62 vs. -54 gC/m 2 ). Furthermore, our results demonstrate that groundwater access determined by connectivity between groundwater and surface water can be a critical driver of carbon uptake and ET in semiarid ecosystems.

54 ENVIRONMENTAL SCIENCES↗