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All sourcesNASA NTRSDOE OSTI
DOE OSTI2026

What Technical Choices Matter to Characterize Heat Wave and Cold Snap Events in Support of Bulk Power Grid Reliability Studies?

Extreme weather events, such as Heat Waves (HW) and Cold Snaps (CS), pose significant risks to the power grid. The United States (U.S.) Federal Energy Regulatory Commission Order No. 896 mandates regional coordination standards that account for extreme thermal events. However, the lack of a universal definition for extreme thermal events may lead to inconsistent compliance efforts among neighboring entities, undermining the reliability of the transmission system. This study directly addresses this challenge by systematically evaluating how varying technical choices in defining HW and CS fundamentally impact the characterization and ranking of extreme events for power grid reliability studies. We used 12 event definitions and multiple temperature spatial aggregation approaches to construct historical (1980–2024) regional extreme thermal event libraries across North American Electric Reliability Corporation (NERC) subregions in the conterminous U.S. We examined the sensitivity of event characteristics (e.g., duration, frequency, intensity, and spatial coverage) to different definitions. While some definitions produced similar libraries and top event rankings, definitions based on moving-window-averaged temperatures yielded markedly different characteristics. Spatial aggregation methods had minimal impact on heat wave or cold snap intensity, frequency and duration but significantly influenced spatial coverage. The top events identified across different aggregation methods were consistent, but their ranking order varied. These findings offer critical insights for characterizing and selecting extreme thermal events and for supporting local and cross-regional coordination as required by reliability standards.

Wan, Heng [Pacific Northwest National Laboratory (↗
DOE OSTI2015

Atomic force microscopy of thermally renatured xanthan with low molar mass

Here, this work presents a three-step synthetic procedure to obtain a hypergrafted copolymer composed of a glassy backbone with flexible branched pendant segments. The desired hypergrafted structure was obtained by using a polyfunctional macroinitiator, linear poly(styreneco- 4-hydroxystyrene), to yield polystyrene-graft-hyperbranched polyglycidol with randomly placed branch junctions. Atomic force microscopy, dynamic light scattering, and viscometry probed the aggregation and viscometric behavior of the polymer in DMF and DMF LiBr solutions. The polymer exhibited polyelectrolyte behavior demonstrated by a large increase in the reduced viscosity prior to neutralization with LiBr salt. Additionally, conformational changes were observed by dynamic light scattering in both the average aggregate size and aggregate population with the addition of LiBr salt.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Distance makes a difference in crystalline photoluminescence

Crystallization-induced photoluminescence weakening was recently revealed in ultrasmall metal nanoparticles. However, the fundamentals of the phenomenon are not understood yet. By obtaining conformational isomer crystals of gold nanoclusters, we investigate crystallization-induced photoluminescence weakening and reveal that the shortening of interparticle distance decreases photoluminescence, which is further supported by high-pressure photoluminescence experiments. To interpret this, we propose a distance-dependent non-radiative transfer model of excitation electrons and support it with additional theoretical and experimental results. This model can also explain both aggregation-induced quenching and aggregation-induced emission phenomena. This work improves our understanding of aggregated-state photoluminescence, contributes to the concept of conformational isomerism in nanoclusters, and demonstrates the utility of high pressure studies in nanochemistry.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2024

The role of interfacial donor–acceptor percolation in efficient and stable all-polymer solar cells

Polymerization of Y6-type acceptor molecules leads to bulk-heterojunction organic solar cells with both high power-conversion efficiency and device stability, but the underlying mechanism remains unclear. Here we show that the exciton recombination dynamics of polymerized Y6-type acceptors (Y6-PAs) strongly depends on the degree of aggregation. While the fast exciton recombination rate in aggregated Y6-PA competes with electron-hole separation at the donor–acceptor (D–A) interface, the much-suppressed exciton recombination rate in dispersed Y6-PA is sufficient to allow efficient free charge generation. Indeed, our experimental results and theoretical simulations reveal that Y6-PAs have larger miscibility with the donor polymer than Y6-type small molecular acceptors, leading to D–A percolation that effectively prevents the formation of Y6-PA aggregates at the interface. Besides enabling high charge generation efficiency, the interfacial D–A percolation also improves the thermodynamic stability of the blend morphology, as evident by the reduced device “burn-in” loss upon solar illumination.

14 SOLAR ENERGY↗
DOE OSTI2025

Traceable and Scalable Food Balance Sheets from Agricultural Commodity Supply and Utilization Accounts (2010–2022)

Abstract The Food Balance Sheets (FBS), compiled by the Food and Agriculture Organization (FAO), serve as a cornerstone dataset for studies on agricultural development, food security, and dietary health, providing a broad overview of global and regional food systems. However, its limited transparency and scalability hinder its application in empirical analysis and multisector dynamic modeling. Here, we present a traceable Food Balance Sheets (T-FBS) dataset, developed from detailed Supply Utilization Accounts (SUA) using a novel Primary Commodity equivalent (PCe) aggregation approach. This framework enables the aggregation of commodity flows along supply chains while ensuring consistency and balance across multiple dimensions. The T-FBS dataset includes 57 PCe commodities across 195 regions for the period 2010–2022, consolidated from over 500 SUA products. While T-FBS closely aligns with FAO-FBS at aggregate levels for dietary energy and macronutrients, it identifies key uncertainties in other elements (e.g., feed, trade, stocks). By enhancing methodological transparency, traceability, and scalability, T-FBS strengthens the robustness of food system studies and fosters future research and collaboration within the open-source community.

agriculture↗
DOE OSTI2020

Lipid membrane templated misfolding and self-assembly of intrinsically disordered tau protein

The aggregation of the intrinsically disordered tau protein into highly ordered β-sheet-rich fibrils is implicated in the pathogenesis of a range of neurodegenerative disorders. The mechanism of tau fibrillogenesis remains unresolved, particularly early events that trigger the misfolding and assembly of the otherwise soluble and stable tau. We investigated the role the lipid membrane plays in modulating the aggregation of three tau variants, the largest isoform hTau40, the truncated construct K18, and a hyperphosphorylation-mimicking mutant hTau40/3Epi. Despite being charged and soluble, the tau proteins were also highly surface active and favorably interacted with anionic lipid monolayers at the air/water interface. Membrane binding of tau also led to the formation of a macroscopic, gelatinous layer at the air/water interface, possibly related to tau phase separation. At the molecular level, tau assembled into oligomers composed of ~ 40 proteins misfolded in a β-sheet conformation at the membrane surface, as detected by in situ synchrotron grazing-incidence X-ray diffraction. Concomitantly, membrane morphology and lipid packing became disrupted. Our findings support a general tau aggregation mechanism wherein tau’s inherent surface activity and favorable interactions with anionic lipids drive tau-membrane association, inducing misfolding and self-assembly of the disordered tau into β-sheet-rich oligomers that subsequently seed fibrillation and deposition into diseased tissues.

59 BASIC BIOLOGICAL SCIENCES↗
DOE OSTI2023

Understanding the hydrological response of a headwater-dominated catchment by analysis of distributed surface–subsurface interactions

Abstract We computationally explore the relationship between surface–subsurface exchange and hydrological response in a headwater-dominated high elevation, mountainous catchment in East River Watershed, Colorado, USA. In order to isolate the effect of surface–subsurface exchange on the hydrological response, we compare three model variations that differ only in soil permeability. Traditional methods of hydrograph analysis that have been developed for headwater catchments may fail to properly characterize catchments, where catchment response is tightly coupled to headwater inflow. Analyzing the spatially distributed hydrological response of such catchments gives additional information on the catchment functioning. Thus, we compute hydrographs, hydrological indices, and spatio-temporal distributions of hydrological variables. The indices and distributions are then linked to the hydrograph at the outlet of the catchment. Our results show that changes in the surface–subsurface exchange fluxes trigger different flow regimes, connectivity dynamics, and runoff generation mechanisms inside the catchment, and hence, affect the distributed hydrological response. Further, changes in surface–subsurface exchange rates lead to a nonlinear change in the degree of connectivity—quantified through the number of disconnected clusters of ponding water—in the catchment. Although the runoff formation in the catchment changes significantly, these changes do not significantly alter the aggregated streamflow hydrograph. This hints at a crucial gap in our ability to infer catchment function from aggregated signatures. We show that while these changes in distributed hydrological response may not always be observable through aggregated hydrological signatures, they can be quantified through the use of indices of connectivity.

54 ENVIRONMENTAL SCIENCES↗
DOE OSTI2019

Molecular insight into the lower critical solution temperature transition of aqueous alkyl phosphonium benzene sulfonates

Abstract Ionic liquid (IL)-water mixtures can exhibit a lower critical solution temperature (LCST) transition, but changes in long-range order and local molecular environment during this transition are not comprehensively understood. Here we show that in IL-H 2 O LCST mixtures, the IL forms loosely held aggregate structures that grow in size leading up to a critical temperature, whereas the aggregation of a fully miscible aqueous mixture, obtained by minor chemical modification of the anion, decreases with increasing temperature. Radial distribution functions from molecular dynamics simulations support the observation of aggregation phenomena in the IL-H 2 O mixtures. A local molecular structure of the ions is derived from multi-dimensional NMR experiments in conjunction with reported molecular dynamics simulations. In addition to considerable shifts of water’s hydrogen bonding network in the fully miscible phase, by NMR we observe the anion’s protons response to the intermolecular thermal environment and the intramolecular environment and find that the responses are determined by the sulfonate ionic functional group.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2016

Structure of Crenezumab Complex with Aβ Shows Loss of β-Hairpin

Accumulation of amyloid-β (Aβ) peptides and amyloid plaque deposition in brain is postulated as a cause of Alzheimer’s disease (AD). The precise pathological species of Aβ remains elusive although evidence suggests soluble oligomers may be primarily responsible for neurotoxicity. Crenezumab is a humanized anti-Aβ monoclonal IgG4 that binds multiple forms of Aβ, with higher affinity for aggregated forms, and that blocks Aβ aggregation, and promotes disaggregation. To understand the structural basis for this binding profile and activity, we determined the crystal structure of crenezumab in complex with Aβ. The structure reveals a sequential epitope and conformational requirements for epitope recognition, which include a subtle but critical element that is likely the basis for crenezumab’s versatile binding profile. We find interactions consistent with high affinity for multiple forms of Aβ, particularly oligomers. Of note, crenezumab also sequesters the hydrophobic core of Aβ and breaks an essential salt-bridge characteristic of the β-hairpin conformation, eliminating features characteristic of the basic organization in Aβ oligomers and fibrils, and explains crenezumab’s inhibition of aggregation and promotion of disaggregation. These insights highlight crenezumab’s unique mechanism of action, particularly regarding Aβ oligomers, and provide a strong rationale for the evaluation of crenezumab as a potential AD therapy.

59 BASIC BIOLOGICAL SCIENCES↗
DOE OSTI2014

Poly(styrene-graft-hyperbranched polyglycidol): synthesis and solution behavior of a hyperbranched polyelectrolyte

This work presents a three-step synthetic procedure to obtain a hypergrafted copolymer composed of a glassy backbone with flexible branched pendant segments. The desired hypergrafted structure was obtained by using a polyfunctional macroinitiator, linear poly(styreneco- 4-hydroxystyrene), to yield polystyrene-graft-hyperbranched polyglycidol with randomly placed branch junctions. Atomic force microscopy, dynamic light scattering, and viscometry probed the aggregation and viscometric behavior of the polymer in DMF and DMF LiBr solutions. The polymer exhibited polyelectrolyte behavior demonstrated by a large increase in the reduced viscosity prior to neutralization with LiBr salt. Additionally, conformational changes were observed by dynamic light scattering in both the average aggregate size and aggregate population with the addition of LiBr salt.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2016

Ferricyanide-based analysis of aqueous lignin suspension revealed sequestration of water-soluble lignin moieties

This study describes the application of a ferricyanide-based assay as a simple and inexpensive assay for rapid analysis of aqueous lignin samples. The assay measures the formation of Prussian blue from the redox reaction between a mixture of potassium ferricyanide and ferric chloride, and phenolic hydroxyl groups of lignin or lignin-derived phenolic moieties. This study revealed that soluble lignin moieties exhibited stronger ferricyanide reactivity than insoluble aggregates. The soluble lignin moieties exhibited higher ferricyanide reactivity because of increased access of the phenolic hydroxyl groups to the ferricyanide reagents. Ferricyanide reactivity of soluble lignin moieties correlated inversely with the molecular weight distributions of the molecules, probably due to the involvement of phenolic hydroxyl groups in bond formation. The insoluble lignin aggregates exhibited low ferricyanide reactivity due to sequestration of the phenolic hydroxyl groups within the solid matrix. The study also highlighted the sequestration of polydispersed water-soluble lignin moieties by insoluble aggregates. The sequestered moieties were released by treatment with 0.01 M NaOH at 37 °C for 180 min. The redox assay was effective on different types of lignin extracts such as Klason lignin from switchgrass, ionic-liquid derived lignin from Eucalyptus and alkali lignin extracts. The assay generated a distinct profile for each lignin sample that was highly reproducible. The assay was also used to monitor consumption of syringic acid by Sphingobium sp. SYK-6. The simplicity and reproducibility of this assay makes it an excellent and versatile tool for qualitative and semi-quantitative characterization and comparative profiling of aqueous lignin samples.

36 MATERIALS SCIENCE↗
DOE OSTI2016

Effect of chiral 2-ethylhexyl side chains on chiroptical properties of the narrow bandgap conjugated polymers PCPDTBT and PCDTPT

Two narrow bandgap conjugated polymers containing chiral 2-ethylhexyl side chains were synthesized: poly[(4,4-bis(2-ethylhexyl)cyclopenta-[2,1-b:3,4-b']dithiophene)-2,6-diyl-alt-(2,1,3-benzothiadiazole)-4,7-diyl] (PCPDTBT*) and poly[(4,4-bis(2-ethylhexyl)cyclopenta[2,1-b:3,4-b0]dithiophene)-2,6-diyl-alt-[1,2,5]-thiadiazolo[3,4-c]pyridine] (PCDTPT*). The presence of a chiral substituent provides a handle to study the geometry of interchain aggregates and/or the secondary structure of these conjugated polymers in solution and in thin films via circular dichroism (CD) spectroscopy, provided that the asymmetry in the side-chain is translated to the optically active conjugated backbone. CD signals are observed for PCPDTBT* and PCDTPT* in poor solvent systems, which indicate the presence of chiral ordering in the aggregates. PCPDTBT* shows greater chiral order than PCDTPT* based on their relative anisotropy factors. Additionally, GIWAXS analysis reveals that PCPDTBT* films are more ordered than what is observed for the same polymer containing racemic 2-ethylhexyl chains. Upon solution deposition, the chiral ordering is found to translate to the solid-state microstructure for PCPDTBT* but not PCDTPT*. The presence of a pyridyl nitrogen on the thiadiazolo[3,4-c]pyridine ring of PCDTPT* favors a planar conformation for the backbone such that it has a higher rotational barrier compared to PCPDTBT*. This larger rotational barrier appears to limit the ability of PCDTPT* to adopt a helical structure or relevant chain distortions for achieving chiral aggregates.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2017

Nanoporous poly(3-hexylthiophene) thin film structures from self-organization of a tunable molecular bottlebrush scaffold

The ability to widely tune the design of macromolecular bottlebrushes provides access to self-assembled nanostructures formed by microphase segregation in melt, thin film and solution that depart from structures adopted by simple linear copolymers. A series of random bottlebrush copolymers containing poly(3-hexylthiophene) (P3HT) and poly(D,L-lactide) (PLA) side chains grafted on a poly(norbornene) backbone were synthesized via ring-opening metathesis polymerization (ROMP) using the grafting through approach. P3HT side chains induce a physical aggregation of the bottlebrush copolymers upon solvent removal by vacuum drying, primarily driven by attractive π–π interactions; however, the amount of aggregation can be controlled by adjusting side chain composition or by adding linear P3HT chains to the bottlebrush copolymers. Coarse-grained molecular dynamics simulations reveal that linear P3HT chains preferentially associate with P3HT side chains of bottlebrush copolymers, which tends to reduce the aggregation. The nanoscale morphology of microphase segregated thin films created by casting P3HT–PLA random bottlebrush copolymers is highly dependent on the composition of P3HT and PLA side chains, while domain spacing of nanostructures is mainly determined by the length of the side chains. The selective removal of PLA side chains under alkaline conditions generates nanoporous P3HT structures that can be tuned by manipulating molecular design of the bottlebrush scaffold, which is affected by molecular weight and grafting density of the side chains, and their sequence. Furthermore, the ability to exploit the unusual architecture of bottlebrushes to fabricate tunable nanoporous P3HT thin film structures may be a useful way to design templates for optoelectronic applications or membranes for separations.

36 MATERIALS SCIENCE↗
DOE OSTI2020

FeS colloids – formation and mobilization pathways in natural waters

For this study, we have used synchrotron-based X-ray absorption spectroscopy (structure of Fe–S clusters), transmission electron microscopy (solid-phase crystallinity), Fourier-transform ion-cyclotron-resonance mass spectrometry (identity and composition of natural organic carbon compounds), inductively coupled plasma optical emission spectrometry (total aqueous Fe), and the revised ferrozine method (aqueous Fe( II ) and Fe( III ) concentrations) to determine the stability and nature of colloids generated by sulfidation of ferrihydrite nanoparticles in the absence and presence of organic compounds. We observed that reductive dissolution of ferrihydrite by aqueous sulfide generates nm-scale FeS clusters. Their subsequent aggregation, which promotes settling of FeS aggregates into the solid fraction, was directly correlated with sulfide/Fe ratio. At sulfide/Fe ratios ≤0.5, FeS clusters and larger colloids remained in suspension for at least 14 days (and up to several months). At sulfide/Fe ratios >0.5, sulfidation reaction rates were rapid and FeS cluster aggregation was accelerated. Moreover, the presence of organic compounds increased the time of suspension of FeS colloids, whereas increased ionic strength inhibited the generation of FeS colloids. We present a general conceptual model to predict when and where FeS colloids can form and enhance or inhibit the mobility of contaminants and nutrients associated with them. Our study indicates that in lowsalinity fresh groundwater systems poor in sulfate (i.e. low sulfidation; lakes, floodplains, peatlands etc.), the ferrihydrite sulfidation reaction generates aqueous FeS clusters and larger colloids that remain suspended over long time periods, thus mobilizing a substantial fraction of the total aqueous Fe and S.

54 ENVIRONMENTAL SCIENCES↗
DOE OSTI2021

Bridging the thermodynamics and kinetics of temperature-induced morphology evolution in polymer/fullerene organic solar cell bulk heterojunction

The performance of organic solar cells (OSC) critically depends on the morphology of the active layer. After deposition, the active layer is in a metastable state and prone to changes that lead to cell degradation. Here, a high efficiency fullerene:polymer blend is used as a model system to follow the temperature-induced morphology evolution through a series of thermal annealing treatments. Electron microscopy analysis of the nano-scale phase evolution during the early stages of thermal annealing revealed that spinodal decomposition, i.e. spontaneous phase separation with no nucleation stage, is possibly responsible for the formation of a fine scale bicontinuous structure. In the later evolution stages, large polycrystalline fullerene aggregates are formed. Optical microscopy and scattering revealed that aggregate-growth follows the Johnson–Mehl–Avrami–Kolmogorov equation indicating a heterogeneous transformation process, i.e., through nucleation and growth. These two mechanisms, spinodal decomposition vs. nucleation and growth, are mutually exclusive and their co-existence is surprising. This unexpected observation is resolved by introducing a metastable monotectic phase diagram and showing that the morphology evolution goes through two distinct and consecutive transformation processes where spinodal decomposition of the amorphous donor:acceptor blend is followed by nucleation and growth of crystalline acceptor aggregates. Lastly, this unified thermodynamic and kinetic mechanism allows us to correlate the morphology evolution with OSC degradation during thermal annealing.

36 MATERIALS SCIENCE↗
DOE OSTI2023

Structural elucidation of polydopamine facilitated by ionic liquid solvation

Minimal understanding of the formation mechanism and structure of polydopamine (pDA) and its natural analogue, eumelanin, impedes the practical application of these versatile polymers and limits our knowledge of the origin of melanoma. The lack of conclusive structural evidence stems from the insolubility of these materials, which has spawned significantly diverse suggestions of pDA's structure in the literature. We discovered that pDA is soluble in certain ionic liquids. Using these ionic liquids (ILs) as solvents, we present an experimental methodology to solvate pDA, enabling us to identify pDA's chemical structure. The resolved pDA structure consists of self-assembled supramolecular aggregates that contribute to the increasing complexity of the polymer. The underlying molecular energetics of pDA solvation and a macroscopic picture of the disruption of the aggregates using IL solvents have been investigated, along with studies of the aggregation mechanism in water.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2023

Critical fluctuations in liquid–liquid extraction organic phases controlled by extractant and diluent molecular structure

Extractant aggregation in liquid–liquid extraction organic phases impacts extraction energetics and is related to the deleterious efficiency-limiting liquid–liquid phase transition known as third phase formation. Using small angle X-ray scattering, we find that structural heterogeneities across a wide range of compositions in binary mixtures of malonamide extractants and alkane diluents are well described by Ornstein–Zernike scattering. This suggests that structure in these simplified organic phases originates from the critical point associated with the liquid–liquid phase transition. To confirm this, we measure the temperature dependence of the organic phase structure, finding critical exponents consistent with the 3D Ising model. Molecular dynamics simulations were also consistent with this mechanism for extractant aggregation. Due to the absence of water or any other polar solutes required to form reverse-micellar-like nanostructures, these fluctuations are inherent to the binary extractant/diluent mixture. Further, we also show how the molecular structure of the extractant and diluent modulate these critical concentration fluctuations by shifting the critical temperature: critical fluctuations are suppressed by increasing extractant alkyl tail lengths or decreasing diluent alkyl chain lengths. This is consistent with how extractant and diluent molecular structure are known to impact metal and acid loading capacity in many-component LLE organic phases, suggesting phase behavior of practical systems may be effectively studied in simplified organic phases. Overall, the explicit connection between molecular structure, aggregation and phase behavior demonstrated here will enable the design of more efficient separations processes.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2019

Presentation layer of CMS Online Monitoring System

The Compact Muon Solenoid (CMS) is one of the experiments at the CERN Large Hadron Collider (LHC). The CMS Online Monitoring system (OMS) is an upgrade and successor to the CMS Web-Based Monitoring (WBM)system, which is an essential tool for shift crew members, detector subsystem experts, operations coordinators, and those performing physics analyses. The CMS OMS is divided into aggregation and presentation layers. Communication between layers uses RESTful JSON:API compliant requests. The aggregation layer is responsible for collecting data from heterogeneous sources, storage of transformed and pre-calculated (aggregated) values and exposure of data via the RESTful API. The presentation layer displays detector information via a modern, user-friendly and customizable web interface. The CMS OMS user interface is composed of a set of cutting-edge software frameworks and tools to display non-event data to any authenticated CMS user worldwide. The web interface tree-like component structure comprises (top-down): workspaces, folders, pages, controllers and portlets. A clear hierarchy gives the required flexibility and control for content organization. Each bottom element instantiates a portlet and is a reusable component that displays a single aspect of data, like a table, a plot, an article, etc. Pages consist of multiple different portlets and can be customized at runtime by using a drag-and-drop technique. This is how a single page can easily include information from multiple online sources. Different pages give access to a summary of the current status of the experiment, as well as convenient access to historical data. This paper describes the CMS OMS architecture, core concepts and technologies of the presentation layer.

46 INSTRUMENTATION RELATED TO NUCLEAR SCIENCE AND ↗