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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 307 records · Page 17
All sourcesNASA NTRSDOE OSTI
DOE OSTI2021

Cryo-electron tomography provides topological insights into mutant huntingtin exon 1 and polyQ aggregates

Huntington disease (HD) is a neurodegenerative trinucleotide repeat disorder caused by an expanded poly-glutamine (polyQ) tract in the mutant huntingtin (mHTT) protein. The formation and topology of filamentous mHTT inclusions in the brain (hallmarks of HD implicated in neurotoxicity) remain elusive. Using cryo-electron tomography and subtomogram averaging, here we show that mHTT exon 1 and polyQ-only aggregates in vitro are structurally heterogenous and filamentous, similar to prior observations with other methods. Yet, we find filaments in both types of aggregates under ~2 nm in width, thinner than previously reported, and regions forming large sheets. In addition, our data show a prevalent subpopulation of filaments exhibiting a lumpy slab morphology in both aggregates, supportive of the polyQ core model. This provides a basis for future cryoET studies of various aggregated mHTT and polyQ constructs to improve their structure-based modeling as well as their identification in cells without fusion tags.

59 BASIC BIOLOGICAL SCIENCES↗
DOE OSTI2023

Effect of Hydrophilicity-Imparting Substituents on Exciton Delocalization in Squaraine Dye Aggregates Covalently Templated to DNA Holliday Junctions

Molecular aggregates exhibit emergent properties, including the collective sharing of electronic excitation energy known as exciton delocalization, that can be leveraged in applications such as quantum computing, optical information processing, and light harvesting. In a previous study, we found unexpectedly large excitonic interactions (quantified by the excitonic hopping parameter J m,n ) in DNA-templated aggregates of squaraine (SQ) dyes with hydrophilic-imparting sulfo and butylsulfo substituents. Here, we characterize DNA Holliday junction (DNA-HJ) templated aggregates of an expanded set of SQs and evaluate their optical properties in the context of structural heterogeneity. Specifically, we characterized the orientation of and J m,n between dyes in dimer aggregates of non-chlorinated and chlorinated SQs. Here, three new chlorinated SQs that feature a varying number of butylsulfo substituents were synthesized and attached to a DNA-HJ via a covalent linker to form adjacent and transverse dimers. Various characteristics of the dye, including its hydrophilicity (in terms of log P o/w ) and surface area, and of the substituents, including their local bulkiness and electron withdrawing capacity, were quantified computationally.

59 BASIC BIOLOGICAL SCIENCES↗
DOE OSTI2025

Site-specific photo-crosslinking in a double crossover DNA tile facilitated by squaraine dye aggregates: advancing thermally stable and uniform DNA nanostructures

We investigated the role of dichloro-squaraine (SQ) dye aggregates in facilitating thymine–thymine interstrand photo-crosslinking within double crossover (DX) tiles, to develop thermally stable and structurally uniform two-dimensional (2D) DNA-based nanostructures. By strategically incorporating SQ modified thymine pairs, we enabled site-selective [2 + 2] photocycloaddition under 310 nm UV light. Strong dye–dye interactions, particularly through the formation of aggregates, facilitated covalent bond formation between proximal thymines. To evaluate the impact of dye aggregation on crosslinking efficiency, ten DX tile variants with varying SQ-modified thymine positions were tested. Our results demonstrated that SQ dye aggregates significantly enhanced crosslinking, driven by precise SQ-modified thymine dimer placement within the DNA tiles. Analytical techniques, including denaturing PAGE and UV-visible spectroscopy, validated successful crosslinking in DNA tiles with multiple SQ-modified thymine pairs. This non-phototoxic method offers a potential route for creating thermally stable, homogeneous higher-order DNA–dye assemblies with potential applications in photoactive and exciton-based fields such as optoelectronics, nanoscale computing, and quantum computing. Furthermore, the insights from this study establish a foundation for further exploration of advanced DNA–dye systems, enabling the design of next-generation DNA nanostructures with enhanced functional properties.

2D DNA template↗
DOE OSTI2021

NaCl aggregation in water at elevated temperatures and pressures: Comparison of classical force fields

The properties of water vary dramatically with temperature and density. This can be exploited to control its effectiveness as a solvent. Thus, supercritical water is of keen interest as solvent in many extraction processes. The low solubility of salts in lower density supercritical water has even been suggested as a means of desalination. The high temperatures and pressures required to reach supercritical conditions can present experimental challenges during collection of required physical property and phase equilibria data, especially in salt-containing systems. Molecular simulations have the potential to be a valuable tool for examining the behavior of solvated ions at these high temperatures and pressures. However, the accuracy of classical force fields under these conditions is unclear. We have, therefore, undertaken a parametric study of NaCl in water, comparing several salt and water models at 200 bar–600 bar and 450 K–750 K for a range of salt concentrations. We report a comparison of structural properties including ion aggregation, hydrogen bonding, density, and static dielectric constants. All of the force fields qualitatively reproduce the trends in the liquid phase density. An increase in ion aggregation with decreasing density holds true for all of the force fields. The propensity to aggregate is primarily determined by the salt force field rather than the water force field. This coincides with a decrease in the water static dielectric constant and reduced charge screening. While a decrease in the static dielectric constant with increasing NaCl concentration is consistent across all model combinations, the salt force fields that exhibit more ionic aggregation yield a slightly smaller dielectric decrement.

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

Molecular Dynamic Studies of Dye–Dye and Dye–DNA Interactions Governing Excitonic Coupling in Squaraine Aggregates Templated by DNA Holliday Junctions

Dye molecules, arranged in an aggregate, can display excitonic delocalization. The use of DNA scaffolding to control aggregate configurations and delocalization is of research interest. Here, we applied Molecular Dynamics (MD) to gain an insight on how dye–DNA interactions affect excitonic coupling between two squaraine (SQ) dyes covalently attached to a DNA Holliday junction (HJ). We studied two types of dimer configurations, i.e., adjacent and transverse, which differed in points of dye covalent attachments to DNA. Three structurally different SQ dyes with similar hydrophobicity were chosen to investigate the sensitivity of excitonic coupling to dye placement. Each dimer configuration was initialized in parallel and antiparallel arrangements in the DNA HJ. The MD results, validated by experimental measurements, suggested that the adjacent dimer promotes stronger excitonic coupling and less dye–DNA interaction than the transverse dimer. Additionally, we found that SQ dyes with specific functional groups (i.e., substituents) facilitate a closer degree of aggregate packing via hydrophobic effects, leading to a stronger excitonic coupling. This work advances a fundamental understanding of the impacts of dye–DNA interactions on aggregate orientation and excitonic coupling.

77 NANOSCIENCE AND NANOTECHNOLOGY↗
NASA NTRS1997

A quantitative assay for intercellular aggregation

In an earlier communication (Munn et al., J Immunol. Methods 166: 11-25, 1993), we presented the initial development of a quantitative assay for monitoring the rates of cellular aggregation based on digital image processing and video microscopy. This study describes some important enhancements and modifications to the procedure. A new index is introduced to characterize the three-dimensional morphology of the aggregates. This index is based on temporal changes in the projected area of the cells and cell aggregates during the course of the experiment. By drawing an analogy with the kinetic theory of gases, we have also introduced a procedure to normalize for variations in cell seeding density among different experiments. In addition, the image analysis technique has been improved by introducing a background subtraction algorithm to remove illumination defects and an adaptive segmentation procedure. These improvements allowed us to completely automate the image analysis procedure, thus minimizing user intervention and improving the reproducibility of the measurements. The enhanced visual assay is evaluated using some recent results from our studies on homotypic lymphocyte aggregation.

Non-NASA Center↗
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

Determining the Effect of Catechins on SOD1 Conformation and Aggregation by Ion Mobility Mass Spectrometry Combined with Optical Spectroscopy

The aggregation of Cu,Zn-superoxide dismutase (SOD1) plays an important role in the etiology of amyotrophic lateral sclerosis (ALS). For the disruption of ALS progression, discovering new drugs or compounds that can prevent SOD1 aggregation is important. In this study, ESI-MS was used to investigate the interaction of catechins and SOD1. The noncovalent complex of catechins that interact with SOD1 was found and retained in the gas phase under native ESI-MS condition. The conformation changes of SOD1 after binding with catechins were also explored via traveling wave ion mobility (IM) spectrometry. Epigallocatechin gallate (EGCG) can stabilize SOD1 conformation against unfolding in three catechins. To further evaluate the efficacy of EGCG, we monitored the fluorescence changes of dimer E{sub 2},E{sub 2},-SOD1(apo-SOD1, E:empty) with and without ligands under denaturation conditions, and found that EGCG can inhibit apo-SOD1 aggregation. In addition, the circular dichroism spectra of the samples showed that EGCG can decrease the β-sheet content of SOD1, which can produce aggregates. These results indicated that orthogonal separation dimension in the gas-phase IM coupled with ESI-MS (ESI-IM-MS) can potentially provide insight into the interaction between SOD1 and small molecules. The advantage is that it dramatically decreases the analysis time. Meantime, optical spectroscopy techniques can be used to confirm ESI-IM-MS results. .

46 INSTRUMENTATION RELATED TO NUCLEAR SCIENCE AND ↗
DOE OSTI2018

Introduction of a glycosylation site in the constant region decreases the aggregation of adalimumab Fab

The production of therapeutic monoclonal antibodies is costly; therefore, antigen-binding fragments (Fabs) can be used instead. However, their tendency toward aggregation can reduce the half-life in the plasma and the therapeutic effectiveness. To examine the effect of glycosylation on the properties of the Fab of a therapeutic antibody, an N-glycosylation site was introduced at position 178 of the H-chain constant region of adalimumab Fab through site-directed mutagenesis of L178 N (H:L178 N Fab), and then H:L178 N Fab was expressed in Pichia pastoris. SDS-PAGE analysis with treatment of N-glycosidase F or periodic acid–Schiff reagent showed that H:L178 N Fab contained a relatively low glycan level. Moreover, the H:L178 N mutation did not decrease the binding activity and thermal stability of Fab, and H:L178 N Fab was more resistant to protease digestion than wild-type Fab. The aggregation of Fab induced by pH-shift stress was measured by monitoring the optical density at 350 nm. Although the wild-type Fab showed a large increase in optical density with an increase of protein concentration, no such increase of turbidity during aggregation was found in H:L178 N Fab. These results demonstrated that glycosylation at position 178 of the H-chain constant region of adalimumab Fab can prevent protein aggregation, and therefore serve as a potentially effective platform for drug development.

60 APPLIED LIFE SCIENCES↗
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 OSTI2013

Micro- and meso-scale pore structure in mortar in relation to aggregate content

Mortar is often viewed as a three-phase composite consisting of aggregate, bulk paste, and an interfacial transition zone (ITZ). However, this description is inconsistent with experimental findings because of the basic assumption that larger pores are only present within the ITZ. In this paper, we use backscattered electron (BSE) imaging to investigate the micro- and meso-scale structure of mortar with varying aggregate content. The results indicate that larger pores are present not only within the ITZ but also within areas far from aggregates. This phenomenon is discussed in detail based on a series of analytical calculations, such as the effective water binder ratio and the inter-aggregate spacing. We developed a modified computer model that includes a two-phase structure for bulk paste. This model interprets previous mercury intrusion porosimetry data very well. -- Highlights: •Based on BSE, we examine the HCSS model. •We develop the HCSS-DBLB model. •We use the modified model to interpret the MIP data.

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 OSTI2017

Effect of nanoparticles size and polyelectrolyte on nanoparticles aggregation in a cellulose fibrous matrix

Controlling nanoparticles (NPs) aggregation in cellulose/NPs composites allows to optimise NPs driven properties and their applications. Polyelectrolytes are used to control NPs aggregation and their retention within the fibrous matrix. Here in this study, we aim at evaluating how a polyelectrolyte (Cationic Polyacrylamide; CPAM, molecular weight: 13 MDa, charge: 50%, Radius of gyration: 30–36 nm) adsorbs and re-conforms onto the surface of silica(SiO 2 ) NPs differing in diameter (8, 22 and 74 nm) and to investigate the respective NPs aggregation in cellulose matrices. SEM shows the local area distribution of NPs in composites. Ultra-SAXS (USAXS) allows to evaluate the average NPs size distribution and the inter-particle interactions at length scale ranging from 1 to 1000 nm. USAXS data analysis reveals that CPAM covers multiple NPs of the smaller diameter (8 nm), presumably with a single chain to form large size NPs aggregates. As the NPs diameter is increased to 22 nm, CPAM re-conforms over NP surface forming a large shell of thickness 5.5 nm. For the composites with NPs of diameter 74 nm, the CPAM chain re-conforms further onto NP surface and the surrounding shell thickness decreases to 2.2 nm. Lastly, structure factor analysis reveals higher structural ordering for NPs as increases their diameter, which is caused by different conformations adopted by CPAM onto NPs surface.

36 MATERIALS SCIENCE↗
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 OSTI2018

Effect of irradiation on silicate aggregates’ density and stiffness

We report that when exposed to high-energy radiations, the silicate aggregates used in concrete can exhibit some swelling. This, in turn, can result in some internal stress, which can lead to micro-cracks or de-bonding along the cement–aggregate interface. However, there is presently some uncertainty regarding the long-term effect of such high-energy irradiation on aggregates and the associated risk of cracking and failure. Here, based on atomistic simulations, we investigate the effect of neutron irradiation on eight silicate minerals belonging to three different mineralogical families. We demonstrate that the irradiation-induced alterations do not depend on the silicate family but rather on the inherent structure and composition of each mineral. Interestingly, we show that vitrification can be used as a surrogate to assess the upper limit of irradiation-induced swelling. Further, we observe that this swelling potentially leads to high internal stresses, which can result in the initiation and propagation of cracks. Lastly, these findings can guide the selection of optimal aggregate minerals for which the risk of concrete failure upon irradiation is minimized.

36 MATERIALS SCIENCE↗