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At least 289 records · Page 16

Network of networks: Time series clustering of AmeriFlux sites

Environmental observation networks, such as AmeriFlux, are foundational for monitoring ecosystem response to climate change, management practices, and natural disturbances; however, their effectiveness depends on their representativeness for the regions or continents. We proposed an empirical, time series approach to quantify the similarity of ecosystem fluxes across AmeriFlux sites. We extracted the diel and seasonal characteristics (i.e., amplitudes, phases) from carbon dioxide, water vapor, energy, and momentum fluxes, which reflect the effects of climate, plant phenology, and ecophysiology on the observations, and explored the potential aggregations of AmeriFlux sites through hierarchical clustering. While net radiation and temperature showed latitudinal clustering as expected, flux variables revealed a more uneven clustering with many small (number of sites < 5), unique groups and a few large (> 100) to intermediate (15–70) groups, highlighting the significant ecological regulations of ecosystem fluxes. Many identified unique groups were from under-sampled ecoregions and biome types of the International Geosphere-Biosphere Programme (IGBP), with distinct flux dynamics compared to the rest of the network. At the finer spatial scale, local topography, disturbance, management, edaphic, and hydrological regimes further enlarge the difference in flux dynamics within the groups. Nonetheless, our clustering approach is a data-driven method to interpret the AmeriFlux network, informing future cross-site syntheses, upscaling, and model-data benchmarking research. Finally, we highlighted the unique and underrepresented sites in the AmeriFlux network, which were found mainly in Hawaii and Latin America, mountains, and at under-sampled IGBP types (e.g., urban, open water), motivating the incorporation of new/unregistered sites from these groups.

54 ENVIRONMENTAL SCIENCES↗

Superionic conduction in solid polymer electrolytes – decoupling ion transport from segmental relaxation

Solvent-free, solid polymer electrolytes (SPEs) are promising candidates for next-generation, electrochemical energy storage systems due to their potential to enhance safety and performance, enable flexible device architectures, and streamline manufacturing processes. Conventional SPEs suffer from limited ionic conductivity due to the strong coupling between ion transport and (generally slow) polymer segmental relaxation. The realization of superionic conduction in SPEs, in which ions move faster than the structural relaxation of the polymers, requires a shift in design principles to promote this type of decoupled ion motion. In this perspective, we discuss how polymer architecture, ion–ion correlations, and ion–polymer interactions can unlock superionic behavior. We highlight several key design features, such as crystallinity, bulky side groups, high molecular weight, and percolating ionic aggregation, with a focus on creating low-barrier transport pathways in various polymer systems. We also demonstrate opportunities to combine polymer chemistry and data science through high-throughput and automated screening approaches to reveal how phase behavior, ion dynamics, and ionic interactions govern transport, thereby potentially enabling data-driven discovery of superionic polymer electrolyte materials.

Yang, Mengying [Univ. of Delaware, Newark, DE (Uni↗

De novo design of small beta barrel proteins

Small beta barrel proteins are attractive targets for computational design because of their considerable functional diversity despite their very small size (<70 amino acids). However, there are considerable challenges to designing such structures, and there has been little success thus far. Because of the small size, the hydrophobic core stabilizing the fold is necessarily very small, and the conformational strain of barrel closure can oppose folding; also intermolecular aggregation through free beta strand edges can compete with proper monomer folding. Here, we explore the de novo design of small beta barrel topologies using both Rosetta energy–based methods and deep learning approaches to design four small beta barrel folds: Src homology 3 (SH3) and oligonucleotide/oligosaccharide-binding (OB) topologies found in nature and five and six up-and-down-stranded barrels rarely if ever seen in nature. Both approaches yielded successful designs with high thermal stability and experimentally determined structures with less than 2.4 Å rmsd from the designed models. Using deep learning for backbone generation and Rosetta for sequence design yielded higher design success rates and increased structural diversity than Rosetta alone. The ability to design a large and structurally diverse set of small beta barrel proteins greatly increases the protein shape space available for designing binders to protein targets of interest.

59 BASIC BIOLOGICAL SCIENCES↗

elm-diagnostics

elm-diagnostics is a Python package for computing diagnostic analyses and visualizations for the E3SM Land Model (ELM) component and is meant to support new feature development in ELM. The tool reads model history files and performs quantitative analyses including budget-closure checking, variable transformations, temporal aggregations, and statistical summaries to support model evaluation, validation, and scientific interpretation. The framework is designed for extensibility, with modular architecture enabling straightforward addition of new diagnostic methods, derived variables, analysis types, visualization approaches, and model-specific adaptations

Hoffman, Matt [Los Alamos National Laboratory]↗

Evaluation of a Surface Spill Operation to Return Adult Steelhead Overshoots Downstream of McNary Dam

This study, funded by the U.S. Army Corps of Engineers (USACE), was conducted by the Pacific Northwest National Laboratory to evaluate the efficacy of operating one Top Spill Weir (TSW) at McNary Dam outside the normal TSW operation dates for juvenile salmon passage. Of interest is whether the TSW is an effective downstream passage route for adult steelhead overshoots. Overshoots are fish which, having passed upstream at McNary Dam, must pass downstream to return to their natal stream to spawn. This report covers Fall (2019) and Spring (2020) study periods. The study design arranged the available 24 hours of TSW spill per week into weekly blocks with sub-blocks differentiated into day and night operations with TSW discharge periods of 4- and 8-hours duration. Hydroacoustic techniques were used to sample adult fish passage at the TSW and at turbine units 1 and 10. The experimental design contrasted TSW spill periods of differing duration and at different times of the day. The small number of fish detected passing the TSW, and the smaller number of fish detected passing the turbine units, were best suited to an ad hoc, exploratory approach to evaluating the effect of TSW spill. It is worthwhile to note that the operations data obtained for the fall study period had a greater than expected number of gaps and apparent anomalies that we believe were a result of how the data were aggregated. These problems are not particularly problematic for the present study, because the available data still provide a good indication of whether the TSW was operating at each point in time. TSW flows in both fall and spring data sets were able to be cleaned up using the established relationship between forebay elevation and TSW discharge rate. Additional cleanup of operations data would be needed, however, if more quantitative evaluation of dam-wide flow and passage relationships were needed. This study contrasted TSW spill periods of differing duration and at different times of the day. The small number of fish detected passing the TSW, and the smaller number of fish detected passing the turbine units were best suited to an ad hoc, exploratory approach to evaluating the effect of TSW spill. Spring adult steelhead passage numbers estimated using hydroacoustics were notably lower than during the fall study period, and that was consistent with our analysis of PIT tagged fish likely to be in the vicinity during each study period. Detections of fish in BlueView sampling areas upstream of the TSW and powerhouse were not correlated with detections of fish passing hydroacoustic sampling areas, which suggests that fish approaching the face of the dam can move around the forebay before passing. Other fish detected in the forebay in large numbers, such as shad, were able to be filtered out of steelhead passage counts and did not appear to be influencing hydroacoustic passage rate estimates. A pulse of passage at the initial TSW opening was weakly evident, but trends across 4- and 8-hour operational periods did not show a distinct decline in passage over time as TSW operation continued. Our findings do not indicate a reason to choose one 8-hour period over two 4-hour periods, or vice versa. This suggests that the duration of spill periods can be chosen based on operational or other considerations. Passage rates were consistently higher during the daytime TSW discharge periods, relative to nighttime TSW discharge periods. The experimental design of the current study used start times near dawn for day periods and near dusk for night periods.

59 BASIC BIOLOGICAL SCIENCES↗

Aggregated Distributed Energy Resources in 2024: The Fundamentals

This report builds upon existing literature and leading examples of ADER pricing and programs in practice to equip commissioners and staff at Public Utilities Commissions (PUCs) and State Energy Offices with the fundamentals of ADER grid services, valuation options, and approaches to compensation. Examples, active debates, and opportunities for further reading are highlighted throughout the document for readers to explore. This report does not seek to outline a specific objective for ADERs in the electricity system nor does it recommend any specific policies for ADERs—it seeks to provide helpful information to inform policymakers’ own ADER strategies and priorities.

24 POWER TRANSMISSION AND DISTRIBUTION↗

Effect of Accurate Modeling of Converter Interfaced Generation (CIG) on a Practical Bulk Power System

With increased penetration of converter interfaced generation (CIG) in power systems, it becomes imperative to adequately model them in both steady-state and dynamic simulations. There are several modeling approaches and simulation platforms for CIG. In addition, it is noted that suitability of modeling approaches and models is also dependent on the system conditions. However, their suitability has yet to be systematically analyzed, and this becomes a challenge in the industry without a systemic method. To tackle these challenges, in this paper, we first develop a methodology for identifying the maximum penetration of aggregated rooftop sources that can be represented as negative loads in both the steady state and dynamic analysis. Then we verify the suitability of positive-sequence performance-based model and detailed electromagnetic transient (EMT) model for utility-scale PV plants under different fault conditions. Based on the results, we perform dynamic simulations on a large practical system with both positive-sequence transient stability(TS) and EMT-TS hybrid simulation. Our study shows that positive-sequence performance based PV plant model is more suitable for study cases with faults relatively far away from the point of connection, and that positive-sequence models and TS simulation approach can produce comparable results with reference to EMT-TS hybrid simulation for normally-cleared single-line-to-ground faults, but the inadequacy of positive-sequence based model and simulation approach becomes obvious for prolonged-tripping of unbalanced faults in proximity of the PV plants.

Huang, Qiuhua↗

Donor End-Capped Alkyl Chain Length Dependent Non-Radiative Energy Loss in All-Small-Molecule Organic Solar Cells

A critical bottleneck for further efficiency breakthroughs in organic solar cells (OSCs) is to minimize the non-radiative energy loss (eΔV nr ) while maximizing the charge generation. With the development of highly emissive low-bandgap non-fullerene acceptors, the design of high-performance donors becomes critical to enable the blend with the electroluminescence quantum efficiency to approach or surpass the pristine acceptor. Herein, by shortening the end-capped alkyl chains of the small-molecular donors from hexyl (MPhS-C6) to ethyl (MPhS-C2), the material obtained aggregation that was insensitive to thermal annealing (TA) along with condensed packing simultaneously. The former leads to small phase separation and suppressed upshifts of the highest occupied molecular orbital energy level during TA, and the latter facilitates its efficient charge-transport at aggregation-less packing. Hence, the ΔV nr decreases from 0.242 to 0.182 V, from MPhS-C6 to MPhS-C2 based OSCs. An excellent PCE of 17.11% is obtained by 1,8-diiodoctane addition due to almost unchanged high J sc (26.6 mA cm –2 ) and V oc (0.888 V) with improved fill factor, which is the record efficiency with the smallest energy loss (0.497 eV) and ΔV nr (0.192 V) in all-small-molecule OSCs. Finally, these results emphasize the potential material design direction of obtaining concurrent TA-insensitive aggregation and condensed packing to maximize the device performances with a super low ΔV nr .

36 MATERIALS SCIENCE↗

Modifying the Asynchronous Jacobi Method for Data Corruption Resilience

Moving scientific computation from high-performance computing (HPC) and cloud computing (CC) environments to devices on the edge, i.e., physically near instruments of interest, has received tremendous interest in recent years. Such edge computing environments can operate on data in situ, offering enticing benefits over data aggregation to HPC and CC facilities that include avoiding costs of transmission, increased data privacy, and real-time data analysis. Because of the inherent unreliability of edge computing environments, new fault-tolerant approaches must be developed before the benefits of edge computing can be realized. Motivated by algorithm-based fault tolerance, a variant of the asynchronous Jacobi (ASJ) method is developed that achieves resilience to data corruption by rejecting solution approximations from neighbor devices according to a bound derived from convergence theory. Numerical results on a two-dimensional Poisson problem show that the new rejection criterion, along with a novel approximation to the shortest path length on which the criterion depends, restores convergence for the ASJ variant in the presence of certain types data corruption. Numerical results are obtained for when the singular values in the analytic bound are approximated. Additional linear systems are also explored, one with a more dense sparsity pattern and one that includes advection. All results indicate that successful resilience to data corruption depends on whether the bound tightens fast enough to reject corrupted data before the iteration evolution deviates significantly from that predicted by the convergence theory defining the bound. This observation generalizes to future work on algorithm-based fault tolerance for other asynchronous algorithms, including upcoming approaches that leverage Krylov subspaces.

97 MATHEMATICS AND COMPUTING↗

Distributed Resources for the Earth System Grid Federation (ESGF) Advanced Management (DREAM). Final Report

Distributed Resources for the Earth System Grid Federation (ESGF) Advanced Management (DREAM) is a proposed system that will enable data from an infinite number of diverse sources to be organized and accessed from anywhere using any handheld or other computer device. The approach offers a powerful roadmap for the creation and integration of a unified knowledge base of an entire ecosystem, including its many geophysical, geographical, social, political, agricultural, energy, transportation, and cyber aspects. The resulting aggregation of data has the potential to generate an informational universe of unprecedented size that has never before been possible due to the prohibitive costs, managerial complexity, and technical barriers associated with ever-changing exponential-growth data flows. We envision that DREAM will accelerate discovery by enabling climate researchers, among other types of researchers, to manage, analyze, and visualize data from earth-scale measurements and simulations. DREAM’s success will be built on proven components that leverage existing services and resources. A key building block for DREAM will be the ESGF, chaired by Dean N. Williams. Expanding on the existing ESGF, the project will ensure that the access, storage, movement, and analysis of the large quantities of data that are processed and produced by diverse science projects can be dynamically distributed with proper resource management. Much of the Office of Science data is currently generated by multiple stand-alone facilities. DREAM can collect data accumulated from these facilities and incorporate it into a fully integrated network accessible from anywhere in the world. The result is a completely new paradigm shift for data management, analysis, and visualization enabling researchers to: Manage their calculations, data, tools, and research results; Ensure that all data are sharable, reproducible and (re)usable—accompanied by appropriate metadata describing its provenance, syntax, and semantics at creation; Advance application performance by selectively adapting APIs and services in response to scientific requirements and architectural complexities; and Provide scalable interactive resource management—navigate data and metadata at multiple levels, provide architecture-aware data integration, analysis and visualization tools. We will engage closely with DOE, NASA, and NOAA science groups working at the leading edge of computing. These engagements—in domains such as biology, climate, and hydrology—will allow us to advance disciplinary science goals and inform our development of technologies that can accelerate discovery across DOE more broadly. We will advertise and promote our technologies via dedicated workshops, tutorials, and sessions at conferences, stand-alone events with broad inter-disciplinary invitation, and engagements with leadership facilities.

54 ENVIRONMENTAL SCIENCES↗

Network-Cognizant Time-Coupled Aggregate Flexibility of Distribution Systems Under Uncertainties

Increasing integration of distributed energy resources (DERs) within distribution feeders provides unprecedented flexibility at the distribution-transmission interconnection. To exploit this flexibility and to use the capacity potential of aggregate DERs, feasible substation power injection trajectories need to be efficiently characterized. This paper provides an ellipsoidal inner approximation of the set of feasible power injection trajectories at the substation such that for any point in the set, there exists a feasible disaggregation strategy of DERs for any load uncertainty realization. The problem is formulated as one of finding the robust maximum volume ellipsoid inside the flexibility region under uncertainty. Though the problem is NP-hard even in the deterministic case, this paper derives novel approximations of the resulting adaptive robust optimization problem based on optimal second-stage policies. The proposed approach yields less conservative flexibility characterization than existing flexibility region approximation formulations. The efficacy of the proposed method is demonstrated on a realistic distribution feeder.

adaptive robust optimization↗

Oblique Packing and Tunable Excitonic Coupling in DNA‐Templated Squaraine Rotaxane Dimer Aggregates

Abstract When molecules are aggregated such that their excited states form delocalized excitons, their spatial arrangement, or packing, can be coarsely controlled by templating and finely controlled by chemical substitution; however, challenges remain in controlling their packing on intermediate length scales. Here, we use an approach based on mechanically interlocked molecules to promote an elusive oblique packing arrangement in a series of three squaraine rotaxane dimers. We template the squaraine rotaxane dimers using DNA and observe two excitonically split bands of near‐equal intensity in their absorption spectra – a distinct signature of oblique packing, validated by theoretical modeling of the experimental results. Additional fine control of packing is demonstrated by fluorinating the macrocycle of the rotaxane, which promotes denser packing and stronger excitonic interactions.

36 MATERIALS SCIENCE↗

Homomorphic Encryption for Electrical Metering Aggregation: Protecting the Privacy of Building Tenants

Electrical meters are devices that measure consumer electricity usage. The data collected by these meters is necessary for utility billing and electrical grid management but can also be used to assess the environmental impact of buildings. Prior research has found that unprotected metering data could potentially be used to infer some information about the behaviors of building tenants by detecting changes in electricity usage. For example, a period of low electricity usage could suggest that the tenants are not in the building. As smart metering becomes more common, there is a growing need for data privacy protections for metering data that do not negatively impact the quality and availability of data used for energy management and billing applications. To identify potential solutions, we developed a Python-based data aggregation platform to analyze the potential efficacy of privacy-enhancing technologies for energy metering applications. This platform aggregates groups of metering sites into virtual buildings, which could potentially detach changes in electrical activity from individual tenants, making it more difficult to track the activity of a specific tenant. To further protect data during analysis, this project utilizes homomorphic encryption as part of its initial approach. Homomorphic encryption offers a means of protecting energy consumption data while permitting mathematical operations to be performed without the need to know the data contents. This allows for data to be processed into usable statistics without revealing energy consumption information. A series of homomorphic encryption libraries were evaluated to determine their applicability and limitations in the context of metering data. The use of these techniques may help to reassure consumers and encourage further adoption of smart grid infrastructure.

32 ENERGY CONSERVATION, CONSUMPTION, AND UTILIZATI↗

Streamlining heterologous expression of top carbonic anhydrases in Escherichia coli : bioinformatic and experimental approaches

Carbonic anhydrase (CA) enzymes facilitate the reversible hydration of CO 2 to bicarbonate ions and protons. Identifying efficient and robust CAs and expressing them in model host cells, such as Escherichia coli, enables more efficient engineering of these enzymes for industrial CO 2 capture. However, expression of CAs in E. coli is challenging due to the possible formation of insoluble protein aggregates, or inclusion bodies. This makes the production of soluble and active CA protein a prerequisite for downstream applications. In this study, we streamlined the process of CA expression by selecting seven top CA candidates and used two bioinformatic tools to predict their solubility for expression in E. coli. The prediction results place these enzymes in two categories: low and high solubility. Our expression of high solubility score CAs (namely CA5-SspCA, CA6-SazCAtrunc, CA7-PabCA and CA8-PhoCA) led to significantly higher protein yields (5 to 75 mg purified protein per liter) in flask cultures, indicating a strong correlation between the solubility prediction score and protein expression yields. Furthermore, phylogenetic tree analysis demonstrated CA class-specific clustering patterns for protein solubility and production yields. Unexpectedly, we also found that the unique N-terminal, 11-amino acid segment found after the signal sequence (not present in its homologs), was essential for CA6-SazCA activity. Overall, this work demonstrated that protein solubility prediction, phylogenetic tree analysis, and experimental validation are potent tools for identifying top CA candidates and then producing soluble, active forms of these enzymes in E. coli. The comprehensive approaches we report here should be extendable to the expression of other heterogeneous proteins in E. coli.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

Fractal analysis on Ag 2 O thin film using a data-driven approach

The synthesis of fractal Ag oxide (Ag 2 O) on the surface of Ag thin film has been achieved at room temperature by using Synchrotron X-ray irradiation. We have performed an automated quantitative analysis of a batch of 1879 fractal Ag 2 O patterns in a scanning electron microscopy (SEM) image within a radius of 2000 mm outward from the center of the X-ray beam. The morphology is similar to that of the diffusion-limited cluster aggregation (DLCA) model. The fractal dimension (D) of Ag 2 O is between 1.7 and 1.5 from the center to the edge. The area distribution density of fractal Ag 2 O follows a quadratic function with radius R. It is found that the branches’ number of fractal Ag 2 O is a key factor affecting the fractal dimension. The more branches the fractal has, the greater the D is. This is the first time that Ag fractal has been investigated by combining automated data analysis methods with batch experimental data. This data-driven approach provides a new research perspective for rationally regulating materials’ fractal morphology and performance.

36 MATERIALS SCIENCE↗

Excitons: Energetics and spatiotemporal dynamics

The concept of an exciton as a quasiparticle that represents collective excited states was originally adapted from solid-state physics and has been successfully applied to molecular aggregates by relying on the well-established limits of the Wannier exciton and the Frenkel exciton. However, the study of excitons in more complex chemical systems and solid materials over the past two decades has made it clear that simple concepts based on Wannier or Frenkel excitons are not sufficient to describe detailed excitonic behavior, especially in nano-structured solid materials, multichromophoric macromolecules, and complex molecular aggregates. In addition, important effects such as vibronic coupling, the influence of charge-transfer (CT) components, spin-state interconversion, and electronic correlation, which had long been studied but not fully understood, have turned out to play a central role in many systems. This has motivated new experimental approaches and theoretical studies of increasing sophistication. This article provides an overview of works addressing these issues that were published for A Special Topic of the Journal of Chemical Physics on ``Excitons: Energetics and spatio-temporal dynamics" and discusses their implications.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

Tuning the Mobility of Indacenodithiophene-Based Conjugated Polymers via Coplanar Backbone Engineering

Conjugated polymers based on indacenodithiophene-benzothiadiazole (IDT-BT) have attracted great interest due to their high charge carrier mobilities while being low crystallinity (i.e. near-amorphous.) They represent a promising design strategy to achieve both excellent stretchability and electrical performance. Here, we describe an approach on structural modifications of IDT-BT, namely by introducing non-covalent interactions and substituting building blocks to promote extended coplanar backbones. We systematically investigated the effects of structural modifications on backbone conformation, polymer aggregations, and charge carrier mobilities. Among the investigated polymers, the fluorinated derivative IDT-FBT demonstrated the highest charge carrier mobility of 5.19 cm 2 /Vs, along with low activation energy and Urbach energy indicating its low energy disorder level. The high mobility was attributed to the higher backbone planarity reinforced by S···F and H···F non-covalent interactions and improved interchain interactions through strong aggregation. In conclusion, our findings indicate that increasing backbone coplanarity may further improve mobility in low crystallinity conjugated polymers.

36 MATERIALS SCIENCE↗

Metrics for Evaluating Grid Service Provision from Communities of Grid-interactive and Efficient Buildings and other DER

Tapping into the flexibility of aggregations of Grid-interactive and Efficiency Buildings (GEBs) represent a large opportunity to cost-effectively improve operations in future low-carbon power grids. The US Department of Energy's Connected Communities program seeks to demonstrate collections of these GEBs at 10 different sites across the country. However, consistent metrics for evaluation across all projects are needed to build confidence in the approach. This paper presents the metrics relating to Grid Service Provision that will be computed at the 10 demonstrations. The metrics proposed quantity the magnitude of service offers, the consistency and quality of services provided by the community, and the individual DER contributions to the community-level service. The goal of this work is to present these metrics and describe some of their intended insights. The hope is that these insights will be useful and build confidence for grid operators, regulators, and aggregators and practitioners as they look to deploy these resources in grids of the future.

MacDonald, Jason S↗