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Search indexed NASA NTRS and DOE OSTI research on propulsion, heat transfer, battery materials and energy systems. Follow report and document links to the original sources.

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At least 181 records · Page 10
All sourcesNASA NTRSDOE OSTI
DOE OSTI2023

Using Aggregation to Chaperone Nanoparticles Across Fluid Interfaces

Abstract Nanoparticles (NPs) transfer is usually induced by adding ligands to modify NP surfaces, but aggregation of NPs oftentimes hampers the transfer. Here, we show that aggregation during NP phase transfer does not necessarily result in transfer failure. Using a model system comprising gold NPs and amphiphilic polymers, we demonstrate an unusual mechanism by which NPs can undergo phase transfer from the aqueous phase to the organic phase via a single‐aggregation‐single pathway. Our discovery challenges the conventional idea that aggregation inhibits NP transfer and provides an unexpected pathway for transferring larger‐sized NPs (>20 nm). The charged amphiphilic polymers effectively act as chaperons for the NP transfer and offer a unique way to manipulate the dispersion and distribution of NPs in two immiscible liquids. Moreover, by intentionally jamming the NP‐polymer assembly at the liquid/liquid interface, the transfer process can be inhibited.

Fu, Yuchen↗
DOE OSTI2023

Extending OpenSHMEM with Aggregation Support for Improved Message Rate Performance

OpenSHMEM is a highly efficient one-sided communication API that implements the PGAS parallel programming model, and is known for its low latency communication operations that can be mapped efficiently to RDMA capabilities of network interconnects. However, applications that use OpenSHMEM can be sensitive to point-to-point message rates, as many-to-many communication patterns can generate large amounts of small messages which tend to overwhelm network hardware that has predominantly been optimised for bandwidth over message rate. Additionally, many important emerging classes of problems such as data analytics are similarly troublesome for the irregular access patterns they employ. Message aggregation strategies have been proven to significantly enhance network performance, but their implementation often involves complex restructuring of user code, making them unwieldy. This paper shows how to combine the best qualities of message aggregation within the communication model of OpenSHMEM such that applications with small and irregular access patterns can improve network performance while maintaining their algorithmic simplicity. We do this by providing a path to a message aggregation framework called conveyors through a minimally intrusive OpenSHMEM extension introducing aggregation contexts that fit more naturally to the OpenSHMEM atomics, gets, and puts model. We test these extensions using four of the bale 3.0 applications which contain essential many-to-many access patterns to show how they can produce performance improvements of up to 65×.

Welch, Aaron↗
DOE OSTI2019

Aggregation behavior of the surfactant bearing pyrrolidinium head group in the presence of polyacrylic acid

The aggregation characteristics of binary systems based on a novel pyrrolidinium surfactant with the hexadecyl hydrocarbon tail and hydroxyethyl fragment at the nitrogen atom were studied in the presence of polyacrylic acid by a complex of physicochemical methods (tensiometry, conductometry, dynamic light scattering, fluorescence spectroscopy, and spectrophotometry). The formation of surfactant–polyelectrolyte complexes leads to a decrease in the concentration thresholds of aggregation by an order of magnitude to form aggregates ~70 nm in size was established by tensiometry and fluorimetry. The solubilization capacity of the formed mixed aggregates was tested using the Orange OT hydrophobic dye.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2018

Lanosterol and 25-hydroxycholesterol dissociate crystallin aggregates isolated from cataractous human lens via different mechanisms

Highlights: • We develop a quantitative ex vivo assay for anti-cataract drug validation. • EC50 values of lanosterol and 25-hydroxycholesterol are at ten micromolar level. • Lanosterol is able to release various human crystallins from the aggregates. • 25-Hydroxycholesterol can only release human α-crystallins. • Lanosterol and 25-hydroxycholesterol are mechanistically different lead compounds. Cataract, a crystallin aggregation disease, is the leading cause of human blindness worldwide. Surgery is the only established treatment of cataracts and no anti-cataract drugs are available thus far. Recently lanosterol and 25-hydroxycholesterol have been reported to redissolve crystallin aggregates and partially restore lens transparency in animals. However, the efficacies of these two compounds have not been quantitatively studied ex vivo using patient tissues. In this research, we developed a quantitative assay applicable to efficacy validations and mechanistic studies by a protocol to isolate protein aggregates from the surgically removed cataractous human lens. Our results showed that both compounds were effective for human cataractous samples with EC50 values at ten micromolar level. The efficacies of both compounds strongly depended on cataract severity. Lanosterol and 25-hydroxycholesterol were two mechanistically different lead compounds of anti-cataract drug design.

60 APPLIED LIFE SCIENCES↗
DOE OSTI2020

Calcium nitrate: A chemical admixture to inhibit aggregate dissolution and mitigate expansion caused by alkali-silica reaction

Alkali-silica reaction (ASR) is a significant cause of the degradation of concrete structures. ASR results from the dissolution of reactive silicate aggregates and the subsequent formation of damaging, expansive ASR gels. Despite the prevalence of ASR, so far only lithium-based chemical admixtures have been shown to be successful in mitigating its deleterious effects. Herein, dissolved calcium nitrate (Ca(NO 3 ) 2 : CN) is demonstrated to reduce ASR-induced expansion caused by the use of sodium borosilicate (NBS) glass as a model reactive aggregate. The significance of reductions of NBS-glass dissolution and mortar-bar expansion rates is discussed, with special focus on highlighting the mechanism by which calcium nitrate mitigates ASR, i.e., by the inhibition of aggregate dissolution. This study reveals a new and cost-effective pathway to suppress aggregate dissolution and ASR in concrete based on the dosage of soluble alkaline-earth additives.

36 MATERIALS SCIENCE↗
DOE OSTI2019

A multi-scale calibration approach for process-oriented aggregated building energy demand models

Long-term energy planning relies largely on projections of future energy demand and hourly load profiles. Aggregate building models are increasingly being utilized to characterize the sensitivity of current and future building stocks to changes in climate, population, and building technology on city-to-regional-to-national scales. Due to challenges in the availability of data, those analyses have been limited to projection of energy demand at a single scale, usually state or country, while long-term planning power system models and production cost models might operate at different spatial scales such as energy regions which are focused on ensuring adequate generation infrastructure. In this work, we propose and evaluate a novel method to calibrate an aggregate building energy demand model (PNNL’s BEND model) against the best available data at the spatial scale of balancing authorities. This approach extends previous work on aggregated building energy demand by facilitating analysis of building energy demand across scales, in particular policy and operational decision-making scales. We show that the bias-corrected model estimates building electric loads reasonably well compared with estimates from a statistical model, but has the additional feature of flexibility across spatial scales. While the calibration approach is presently U.S.-centric and associated with U.S. energy regions, it can be extrapolated to other worldwide regions with similar scale challenges between policy and operational implementation decision making. We discuss the significant challenges involved in formulating and calibrating a complex physical model based on simulations of roughly 100,000 individual buildings against available aggregate regional electric load data and highlight areas for potential future work and improved data collection.

32 ENERGY CONSERVATION, CONSUMPTION, AND UTILIZATI↗
DOE OSTI2022

Chrome-free qandilite (Mg 2 TiO 4 ) refractory aggregates: Role of titania source and evaluation of thermal expansion coefficient

As used chrome-based refractories may contain toxic Cr 6+ , the chrome-free Mg 2 TiO 4 phase is being considered which is known to improve hot strength and resistance to thermal shock and slag corrosion. As in situ Mg 2 TiO 4 formation generates porosity, preformed aggregates are desirable. Dilatometric studies revealed that when dead burned magnesia is combined with industrial anatase instead of rutile, it expanded less (1% versus 7.2%) and the reaction occurred earlier (965°C compared to 1120°C). After sintering at 1,600°C, rutile produced an aggregate with 3.8% open porosity, whereas anatase led to 0 % porosity and a bulk density of 3.24g/cm 3 with a thermal expansion coefficient (70–1,600°C) of 13.5×10 -6 K -1 . Moreover, replacing rutile by anatase eliminates the undesirable MgTiO 3 phase. The anatase-based aggregate consisted of a Mg 2 TiO 4 matrix with residual unreacted MgO and an intergranular, refractory CaTiO 3 phase. In conclusion, the rutile-based aggregate was deemed unsuitable due to a low-melting microstructure of forsterite contiguous with CaTiO 3 .

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

Investigation of ion irradiation effects on mineral analogues of concrete aggregates

Irradiation can cause prominent damage to reactor concrete aggregates leading to amorphization, strength and modulus decrease, radiation induced volume expansion (RIVE) and micro-cracking, which limits their long-term performance. Here, to develop an improved understanding of irradiation effects in concrete, three mineral analogues of concrete aggregates (limestone, marble and quartzite) were irradiated by 5.5 MeV He ions and 13 MeV Ni ions to surface doses of 0.011 displacements per atom (dpa) and 0.23 dpa, respectively, at room temperature. The two different ion species allow irradiation spectrum effects (ionizing and displacive) to be examined. Irradiation induced cracks were observed in He irradiated limestone and marble, and Ni irradiated quartzite. Full amorphization was observed in Ni irradiated quartzite with 14.3 % RIVE, and ∼25 % hardness and modulus decrease, while almost no change was observed in He irradiated quartzite except 4.35 % RIVE, revealing a possible ionization enhanced diffusion effect for high energy light ions. Furthermore, partial amorphization was observed in Ni irradiated marble and limestone matrix with a 12 % hardness decrease in marble while no amorphization was observed for He irradiation with a 20 % hardness increase in limestone matrix. The role of knock-on damage and irradiation spectrum on amorphization, volumetric expansion and mechanical property changes are discussed. Moreover, the onset and critical doses for amorphization and RIVE in quartz are obtained for ion irradiations at room temperature. The dose dependence of RIVE exhibits a delay compared to the amorphization behavior. The superior irradiation resistance of calcite phase compared to quartz phase implies there could be advantages to using calcareous aggregates and lowering the usage of siliceous aggregates for concrete in nuclear power plants for extended operation beyond 60 years. However, other effects such as corrosion, aging and reactions during severe accidents should also be considered, and further investigations are needed.

Amorphous↗
DOE OSTI2022

Beyond Local Solvation Structure: Nanometric Aggregates in Battery Electrolytes and their Effect on Electrolyte Properties

Electrolytes are an essential component of all electrochemical storage and conversion devices, such as batteries. In the history of battery development, the complex nature of electrolytes has often been a bottleneck. Fundamental knowledge of electrolyte systems encompasses elucidation of structure-property relationships of the solution species. Recently, nanometric aggregates have been observed in several classes of electrolytes, including super-concentrated, redox-flow, multivalent, polymer, and ionic liquid-based electrolytes. Compared with the well-studied local solvation structures such as contact ion pairs and solvent-separated ions, these aggregates impose unique effects on the ion distribution and transport both within bulk electrolytes and at electrode/electrolyte interfaces. This Perspective highlights the discovery of the aggregates in various battery electrolytes and their impact on electrolyte properties. We also present an outlook for future studies of this emerging field of nanometric aggregates and the need for the development of new experimental and computational tools to study their properties.

Yu, Zhou↗
DOE OSTI2019

Convective Heating Leads to Self‐Aggregation by Generating Available Potential Energy

Abstract The moisture‐entrainment‐convection (MEC) feedback posits that a moist environment favors deep convection, which further moistens the atmosphere through its associated circulation and detrainment. The MEC feedback has been proposed to be crucial to spontaneous convective aggregation. Here we test this hypothesis by performing minimal cloud‐resolving simulations, without the buoyancy effect due to water vapor, evaporation of rain, or radiative and surface‐flux feedbacks. Convection can self‐aggregate in this minimal simulation, in which the MEC feedback is active. We then switch off this feedback by relaxing moisture to its horizontal mean over a time scale of 3 hr. Convection still self‐aggregates in this mechanism‐denial experiment, suggesting that the MEC feedback is not essential to self‐aggregation. We further show that convective heating coincides with positive temperature anomalies, generating available potential energy. Therefore, we propose that this convective heating‐overturning circulation feedback can lead to spontaneous development of large‐scale circulations.

Yang, Da↗
DOE OSTI2020

The ELISA Detectability and Potency of Pegfilgrastim Decrease in Physiological Conditions: Key Roles for Aggregation and Individual Variability

PEGylated recombinant human granulocyte colony stimulating factor (pegflgrastim) is used clinically to accelerate immune reconstitution following chemotherapy and is being pursued for biosimilar development. One challenge to overcome in pegflgrastim biosimilar development is establishing pharmacokinetic (PK) similarity, which is partly due to the degree of PK variability. We herein report that commercially available G-CSF and PEG ELISA detection kits have different capacities to detect pegflgrastim aggregates that rapidly form in vitro in physiological conditions. These aggregates can be observed using SDS-PAGE, size-exclusion chromatography, dynamic light scattering, and real-time NMR analysis and are associated with decreased bioactivity as reflected by reduced drug-induced cellular proliferation and STAT3 phosphorylation. Furthermore, individual variability in the stability and detectability of pegflgrastim in human sera is also observed. Pegflgrastim levels display marked subject variability in sera from healthy donors incubated at 37°C. The stability patterns of pegflgrastim closely match the stability patterns of flgrastim, consistent with a key role for pegflgrastim’s G-CSF moiety in driving formation of inactive aggregates. Taken together, our results indicate that individual variability and ELISA specificity for inactive aggregates are key factors to consider when designing and interpreting studies involving the measurement of serum pegflgrastim concentrations.

59 BASIC BIOLOGICAL SCIENCES↗
DOE OSTI2022

Anion chemical composition of poly(ethylene oxide)-based sulfonylimide and sulfonate lithium ionomers controls ion aggregation and conduction

Maximizing ion conduction in single-ion-conducting ionomers is essential for their application in energy-related technologies such as Li-ion batteries. Understanding the anion chemical composition impacts on ion conduction offers new perspectives to maximize ion transport, since the current approach of lowering T g has apparently reached a limit (lowest T g ~ 190 K, highest conductivity ~10 -5 –10 -4 S cm -1 ). Here, a series of random ionomers are synthesized by copolymerizing poly(ethylene glycol)methacrylate with either sulfonylimide lithium methacrylate (MTLi) or sulfonate lithium methacrylate (MSLi) using reversible addition–fragmentation chain transfer (RAFT) polymerization. Li-Ion conduction and self-diffusion coefficients (DLi+) of the ionomers are characterized with dielectric relaxation spectroscopy (DRS) and pulsed-field-gradient (PFG) NMR diffusometry, respectively. Increasing ion content decreases the Li-ion conductivity and D Li+ , as expected from the increased T g . Moreover, a considerably lower ionic conductivity and D Li+ are observed for MSLi compared to MTLi at constant ion content and T g /T. As revealed from X-ray scattering, strong ion aggregation in MSLi results in much lower conductivity and DLi+ compared with less aggregated MTLi based on the more delocalized sulfonylimide anion. These results emphasize the detrimental and molecularly specific role of ion aggregation in Li-ion conductivity, and highlight the necessity for minimizing ion aggregation via the rational choice of anion chemical composition.

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

Estimating PV power from aggregate power measurements within the distribution grid

The increased integration of photovoltaic (PV) systems in distribution grids reduces visibility and situational awareness for utilities because the PV systems' power production is usually not monitored by them. To address this problem, a method called Contextually Supervised Source Separation (CSSS) has been recently adapted for real-time estimation of aggregate PV active power generation from aggregate net active and reactive power measurements at a point in a radially configured distribution grid (e.g., substation). In its original version, PV disaggregation is formulated as an optimization problem that fits linear regression models for the aggregate PV active power generation and true substation active power load. This paper extends the previous work by adding regularization terms in the objective function to capture additional contextual information such as smoothness, by adding new constraints, by introducing new regressors such as ambient temperature, and by investigating the use of time-varying regressors. Furthermore, we perform extensive parametric analysis to study tuning of the objective function weighting factors in a way that maximizes performance and robustness. The proposed PV disaggregation method can be applied to networks with either a single PV system (e.g., megawatt scale) or many distributed ones (e.g., residential scale) connected downstream of the substation. Simulation studies with real field recorded data show that the enhancements of the proposed method reduce disaggregation error by 58% in winter and 35% in summer compared to previous CSSS-based work. When compared against a commonly used transposition model based approach, the reduction in disaggregation error is more pronounced (78% reduction in winter and 45% in summer). Additional simulations indicate that the proposed algorithm is also applicable for PV systems with time-varying power factors. In conclusion, overall, our results show that—with appropriate modeling and tuning—it is possible to accurately estimate the aggregated PV active power generation of a distribution feeder with minimal or no additional sensor deployment.

14 SOLAR ENERGY↗
DOE OSTI2021

Semi-grand canonical Monte Carlo simulation of the acrolein induced surface segregation and aggregation of AgPd with machine learning surrogate models

The single atom alloy of AgPd has been found to be a promising catalyst for the selective hydrogenation of acrolein. It is also known that the formation of Pd islands on the surface will greatly reduce the selectivity of the reaction. As a result, the surface segregation and aggregation of Pd on the AgPd surface under reaction conditions of selective hydrogenation of acrolein are of great interest. In this work, we lay out a workflow that can predict the surface segregation and aggregation of Pd on a FCC(111) AgPd surface with and without the presence of acrolein. We use machine learning surrogate models to predict the AgPd bulk energy, AgPd slab energy, and acrolein adsorption energy on AgPd slabs. Then, we use the semi-grand canonical Monte Carlo simulation to predict the surface segregation and aggregation under different bulk Pd concentrations. Under vacuum conditions, our method predicts that only trace amount of Pd will exist on the surface at Pd bulk concentrations less than 20%. However, with the presence of acrolein, Pd will start to aggregate as dimers on the surface at Pd bulk concentrations as low as 6.5%.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2018

Opportunities for Price Manipulation by Aggregators in Electricity Markets

Aggregators of distributed generation are playing an increasingly crucial role in the integration of renewable energy in power systems. However, the intermittent nature of renewable generation makes market interactions of aggregators difficult to monitor and regulate, raising concerns about potential market manipulation by aggregators. In this paper, we study this issue by quantifying the profit an aggregator can obtain through strategic curtailment of generation in an electricity market. We show that, while the problem of maximizing the benefit from curtailment is hard in general, efficient algorithms exist when the topology of the network is radial (acyclic). Further, we highlight that significant increases in profit are possible via strategic curtailment in practical settings.

Azizan Ruhi, Navid (ORCID:0000000242992963)↗
DOE OSTI2025

Microstructure and bonding between calcium aluminate cement‐containing gahnite–alumina matrix and refractory aggregates

Calcium aluminate cement enhances the thermomechanical properties of refractory castables through the formation of acicular calcium hexaluminate (CaO·6Al 2 O 3 ), Ca 2 Mg 2 Al 28 O 46 (CAM-I), and CaMg 2 Al 16 O 27 (CAM-II) phases in MgO- or MgAl 2 O 4 -containing castables. The compatibility of CA 6 with gahnite (ZnAl 2 O 4 ), and acicular Ca 2 Zn 2 Al 28 O 46 (CAZ-I) and CaZn 2 Al 16 O 27 (CAZ-II) phases formation have been previously reported. Here, in this work, the interaction between a CAC binder containing ZnAl 2 O 4 -Al 2 O 3 matrix with commonly used refractory aggregates such as tabular alumina (TA), alumina-rich (AR90, AR78) and stoichiometric (SM72) MgAl 2 O 4 spinels, and fused and dead-burned magnesia (FM, DBM, respectively) were investigated at 1650°C for 5 h. Microstructural analysis, using digital microscopy, scanning electron microscopy, and energy dispersive spectroscopy, revealed the formation of acicular CaZn 0.18 Al 11.82 O 18.91 , CAZ-I and CAZ-II grains, and strong interfacial bonding between the matrix and TA and spinel aggregates. FM and DBM were found to debond from the matrix. Thick interface layers were observed between the matrix and all the aggregates but TA. Null hypothesis significance testing (NHST) shows that the difference in the number of acicular grains between the interface zone and the bulk matrix (Z) is statistically significant for AR90/Z, SM72/Z, FM/Z, and DBM/Z interfaces, but not significant for TA/Z and AR78/Z. The role of the aggregates’ chemistry on the interfacial bonding and microstructure evolution is discussed.

Ramteke, Rajat Durgesh [Univ. of Alabama, Birmingh↗
DOE OSTI2020

Empirical Study of Focus-Plus-Context and Aggregation Techniques for the Visualization of Streaming Data

Analysis of streaming data often involves both real-time monitoring of incoming data as well as contextual awareness of data history. A focus-plus-context approach can support both goals, with variable levels of visual aggregation making it possible to provide a high level of detail for incoming and recent data while providing contextual information about recent history. Visual aggregation reduces data resolution in order to show the context of data over large periods of time within a limited display space. With a controlled experiment, we evaluated the effectiveness of different types of aggregation for four types of stream-analysis tasks. Overall, the results show that a focus-plus-context design has little negative impact on the ability to successfully monitor and analyze streaming data, making it possible to show longer periods of time than other approaches. However, visual aggregation can be problematic for trend recognition tasks. This research demonstrates how the effectiveness of the visualization depends on the specifics of the analysis task.

Ragan, Eric↗
DOE OSTI2019

Shapes and Fall Orientations of Ice Particle Aggregates

Testing the often-made assumption that ice particle aggregates (snowflakes) are well represented by oblate spheroids, ellipsoid fits are applied to aggregate images. An algorithm to retrieve both the ellipsoidal parameters and the orientations of the fitted ellipsoids is applied to Multi-Angle Snowflake Camera measurements of ice particle aggregates observed in Alaska. The resulting ellipsoids have shapes closer to prolate spheroids than the oft-assumed oblate spheroids. A robust linear relationship exists between the two characteristic aspect ratios of the ellipsoids. The most probable orientation of the maximum dimension of the retrieved ellipsoids is not in the horizontal plane, and the rotational angles of the maximum dimensions in the horizontal plane are not uniform, but instead display some correlation with the wind direction at the times of the measurements. The retrieval results can be used to improve the representation of aggregates in microphysics and/or electromagnetic radiation scattering models applicable to radar and satellite measurements.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗