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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 OSTI2021

Optimized molecular aggregation via incorporating fluorinated unit in the polymer donor for 17.3% efficiency organic solar cells

Regulating molecular aggregation state via chemical modification of photovoltaic materials to optimize the blend morphology is an effective and challenging strategy to improve the photovoltaic performance of organic solar cells (OSCs). Here, in this work, we demonstrate a random terpolymerization strategy by incorporating 1,3-bis(5-bromo-4-fluorothiophen-2-yl)-5,7-bis(2-ethylhexyl)-4H,8H-benzo[1,2-c:4,5-c']bisthiophene-4,8-dione (BFT, 30 mol%) unit with fluorinated π-bridges into the molecular backbone of PM6 and develop a terpolymer PF1. Benefiting from the strong electronegativity of fluorine atom and noncovalent interaction of F---S, the energy levels, molecular ordering, and aggregation properties of the polymer donors are precisely regulated. Notably, in the active layer film based on PF1: Y6, the π-π stacking distance can reduce to 3.51 Å, which is significantly smaller than that of PM6:Y6 (3.65 Å) and boosts the effective exciton dissociation and charge transport, thereby effectively optimize the photovoltaic properties of the related devices. As a result, the PF1:Y6-based OSCs achieved a power conversion efficiency (PCE) of up to 17.3%, which is much higher than that of the controlled OSCs based on PM6:Y6 (PCE = 16.2%). These results demonstrate high-efficiency OSCs enabled by regulating molecular aggregation via terpolymerization strategy.

14 SOLAR ENERGY↗
DOE OSTI2023

Radiation-induced alteration of sandstone concrete aggregate

This study investigates the alteration of felsic sandstone-type rock, which is used as a coarse aggregate in concrete, subject to the effects of gamma-ray and neutron irradiation. The effects of three gamma-ray doses (27, 55, and 108 MGy) and four neutron fluence levels (1.22, 2.19, 6.99, and 14.30 × 10 19 n/cm 2 , $E$ ≥ 0.01 MeV) were investigated. Quartz and albite were found to be the major rock-forming minerals, with microcline intermediates, chlorite, and muscovite as the minors. Gamma rays caused no significant changes to the physical properties of the sandstone aggregates, even at high doses (108 MGy). In contrast, neutron irradiation caused alterations that became more pronounced at higher neutron fluences. The solid was confirmed to expand through metamictization of the rock-forming minerals. Quartz and muscovite were the most affected phases, whereas albite and microcline intermediates were only slightly affected, and chlorite was almost unaffected. The decrease in density was measured by He and water pycnometry, and this value was almost reproduced by calculations using the rock-forming mineral composition of the pristine sample measured using X-ray powder diffraction/Rietveld analysis and the cell volume change of the major forming minerals. In addition, light optical microscopy and scanning electron microscopy images confirmed the presence of intergranular and intragranular cracks. Intergranular cracks appeared to have initiated from the quartz grains, which expanded significantly. The intragranular cracks were frequently observed in the albite and microcline intermediates. These cracks can be described as radial cracks starting from the expanding quartz, caused by enforced displacement for deformation consistency with quartz expansion. The crack area ratio quantified by SEM image analysis corresponds to the discrepancy of the volume expansion difference calculated by He or water pycnometry and dimensional change measurements. In conclusion, an evaluation of solid expansion and crack openings in aggregates is important to estimate concrete degradation.

36 MATERIALS SCIENCE↗
DOE OSTI2024

Chain rigidity controlled aggregation ability and solid-state microstructures for efficient stretchable conjugated polymer films

Stretchable conjugated polymer films with good electrical performance under mechanical deformation are highly desirable for soft electronics. However, the mechanical and electrical properties of these films, particularly in conjugated polymer:elastomer blends, are not fully understood at molecular level. Here, this study explores the relationships among molecular structure, aggregation ability, film microstructure, and the electrical/mechanical properties of three diketopyrrolopyrrole-based conjugated polymers (P1, P2, P3) with decreasing backbone rigidity and their corresponding polymer:elastomer blends. The most flexible polymer P3 shows strong aggregation, which forms highly crystalline fibers to produce fragile neat film and produces large isolated crystallites restricting charge transport in blend film. As chain rigidity increases, the P1 and P2 polymers show weaker aggregation, and produce smaller crystallites in neat films with enhanced ductility. P1 and P2 based blend films display nanocrystallites polymer networks with dispersed elastomer domains. As a result, we achieved near-constant charge mobility before and after stretching under 50 % strain for P2-based blend films with well-controlled pathways for both charge transport and energy dissipation. This study demonstrates the critical role of backbone rigidity in regulating the properties of stretchable conjugated polymer films, paving the way for more reliable and deformable materials in soft electronics.

36 MATERIALS SCIENCE↗
DOE OSTI2022

Revealing aggregation of non-fullerene acceptors in intermixed phase by ultraviolet-visible absorption spectroscopy

Non-fullerene acceptor (NFA) aggregation is crucial in determining bulk-heterojunction (BHJ) organic photovoltaic (OPV) performance. However, it is still a big challenge to characterize the nanostructure of NFAs in the disordered donor-acceptor intermixed phase. Here, we demonstrate a method to characterize NFA aggregation and composition in the intermixed phase by measuring NFA concentration-dependent ultraviolet-visible (UV-vis) absorption spectroscopy of BHJ films. In various polymer:NFA films, an absorption shift as a function of increasing molecular concentration (ASIMC) phenomenon is observed, and different NFA aggregation behaviors can be distinguished. The ASIMC method was then applied to study the influence of processing conditions on the NFA concentration in the intermixed phase of devices to establish a correlation with device efficiency. The current work provides a feasible tool to study the nanostructure of NFAs in the complex polymer matrix and to understand the variations in the NFA concentration in the intermixed phase under non-equilibrium conditions.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2020

In Vivo Molecular Insights into Syntrophic Geobacter Aggregates

Direct interspecies electron transfer (DIET) has been considered as a novel and highly efficient strategy in both natural anaerobic environments and artificial microbial fuel cells. A syntrophic model consisting of Geobacter metallireducens and Geobacter sulfurreducens was studied in this work. We conducted in vivo molecular mapping of the outer surface of the syntrophic community as the interface of nutrients and energy exchange. System for Analysis at the Liquid Vacuum Interface combined with time-of-flight secondary ion mass spectrometry was employed to capture the molecular distribution of syntrophic Geobacter communities in the living and hydrated state. Principal component analysis with selected peaks revealed that syntrophic Geobacter aggregates were well differentiated from other control samples, including syntrophic planktonic cells, pure cultured planktonic cells, and single population biofilms. Our in vivo imaging indicated that a unique molecular surface was formed. Specifically, aromatic amino acids, phosphatidylethanolamine components, and large water clusters were identified as key components that favored the DIET of syntrophic Geobacter aggregates. Moreover, the molecular changes in depths of the Geobacter aggregates were captured using dynamic depth profiling. Our findings shed new light on the interface components supporting electron transfer in syntrophic communities based on in vivo molecular imaging.

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

Adsorption Mechanisms of Glyphosate on Ferrihydrite: Effects of Al Substitution and Aggregation State

Ferrihydrite is one of the most reactive iron (Fe) (oxyhydr)oxides in soils, but the adsorption mechanisms of glyphosate, the most widely used herbicide, on ferrihydrite remain unknown. Here, we determined the adsorption mechanisms of glyphosate on pristine and Al-substituted ferrihydrites with aggregated and dispersed states using macroscopic adsorption experiments, zeta potential, phosphorus K-edge X-ray absorption near-edge structure spectroscopy, in situ attenuated total reflectance Fourier transform infrared spectroscopy coupled with two-dimensional correlation spectroscopy, and multivariate curve resolution analyses. Aggregation of ferrihydrite decreases the glyphosate adsorption capacity. The partial substitution of Al in ferrihydrite inhibits glyphosate adsorption on aggregated ferrihydrite due to the decrease of external specific surface area, while it promotes glyphosate adsorption on dispersed ferrihydrite, which is ascribed to the increase of surface positive charge. Glyphosate predominately forms protonated and deprotonated, depending on the sorption pH, monodentate-mononuclear complexes (MMH 1 /MMH 0 , 77-90%) on ferrihydrites, besides minor deprotonated bidentate-binuclear complexes (BBH 0 , 23-10%). Both Al incorporation and a low pH favor the formation of the BB complex. The adsorbed glyphosate preferentially forms the MM complex on ferrihydrite and preferentially bonds with the Al-OH sites on Al-substituted ferrihydrite. In conclusion, these new insights are expected to be useful in predicting the environmental fate of glyphosate in ferrihydrite-rich environments.

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

Effect of molecular permanent dipole moment on guest aggregation and exciton quenching in phosphorescent organic light emitting diodes

This study explores the effect of molecular permanent dipole moment (PDM) on aggregation of guest molecules in phosphorescent host–guest organic light-emitting diodes (OLEDs). Through a combination of photoluminescence measurements, high-angle annular dark-field scanning transmission electron microscopy analysis, and an Ising model based physical vapor-deposition simulation, we show that higher PDM of tris[2-phenylpyridinato-C2,N]iridium(III) guest can actually lead to a reduced aggregation relative to tris[bis[2-(2-pyridinyl-N)phenyl-C] (acetylacetonato)iridium(III) when doped into a non-polar host 1,3,5-tris(carbazol-9-yl)benzene. This study further explores the effect of host polarity by using a polar host 3′,5′-di(carbazol-9-yl)-[1,1′-biphenyl]-3,5-dicarbonitrile, and it is shown that the polar host leads to reduced guest aggregation. In conclusion, this study provides a comprehensive understanding of the impact of molecular PDM on OLED material efficiency and stability, providing insights for optimizing phosphorescent OLED materials.

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

Multi-Source Data Aggregation and Real-Time Anomaly Classification and Localization in Power Distribution Systems

This paper proposes a real-time anomaly location and classification framework for power distribution systems to simultaneously determine the type of anomaly (i.e., short-circuit fault, cyber attack, DER switching) and its location. The proposed framework employs the data aggregation module to collect the measurement data from multiple field devices operating at different sampling rates, such as protection relays and D-PMUs. The output of the data aggregation is then fed into a multi-task learning-based long-based short-term memory (MTL-LSTM) to classify the type of anomaly and the location in two separate tasks. The proposed MTL-LSTM approach can be utilized in real-time operation in order to distinguish between normal and several anomalous operations and locate the anomaly. The proposed framework is tested on a modified IEEE 33-bus test feeder benchmark that integrates solar generation and energy storage. Furthermore, the results show that the proposed framework can locate and classify anomalies for several operation conditions with more than 96% accuracy. Further experiments highlight the impact of aggregating multiple sources of data on the performance of the proposed model.

24 POWER TRANSMISSION AND DISTRIBUTION↗
DOE OSTI2022

Effects of Salt Aggregation in Perfluoroether Electrolytes

Electrolytes comprised of polymers mixed with salts have great potential for enabling the use of Li metal anodes in batteries for increased safety. Ionic conductivity is one of the key performance metrics of these polymer electrolytes and achieving high room-temperature conductivity remains a challenge to date. For a bottom-up design of the polymer electrolytes, we must first understand how the structure of polyelectrolytes on a molecular level determines their properties. Here, we use classical molecular dynamics to study the solvation structure and ion diffusion in electrolytes composed of a short-chain perfluoroether with LiFSI or LiTFSI salts. Density functional theory is also used to provide some insights into the structures and energies of the salt interactions with the perfluoroether. We observe the formation of aggregates of salts in the fluorinated systems even at low salt concentrations. The fluorine-fluorine attraction in the solvent is the governing factor for creating the salt aggregates. The aggregates’ size and lifetime change with concentration and anion. These simulations provide an insight into the structure and dynamics of perfluoroether based electrolytes that can be used to improve Li-ion batteries.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2022

Synthetic Soil Aggregates: Bioprinted Habitats for High-Throughput Microbial Metaphenomics

The dynamics of microbial processes are difficult to study in natural soil, owing to the small spatial scales on which microorganisms operate and to the opacity and chemical complexity of the soil habitat. To circumvent these challenges, we have created a 3D-bioprinted habitat that mimics aspects of natural soil aggregates while providing a chemically defined and translucent alternative culturing method for soil microorganisms. Our Synthetic Soil Aggregates (SSAs) retain the porosity, permeability, and patchy resource distribution of natural soil aggregates—parameters that are expected to influence emergent microbial community interactions. We demonstrate the printability and viability of several different microorganisms within SSAs and show how the SSAs can be integrated into a multi-omics workflow for single SSA resolution genomics, metabolomics, proteomics, lipidomics, and biogeochemical assays. We study the impact of the structured habitat on the distribution of a model co-culture microbial community and find that it is significantly different from the spatial organization of the same community in liquid culture, indicating a potential for SSAs to reproduce naturally occurring emergent community phenotypes. The SSAs have the potential as a tool to help researchers quantify microbial scale processes in situ and achieve high-resolution data from the interplay between environmental properties and microbial ecology.

59 BASIC BIOLOGICAL SCIENCES↗
NASA NTRS1994

Reduced receptor aggregation and altered cytoskeleton in cultured myocytes after space-flight

We carried out parallel experiments first on the slow clinostat and then in space-flight to examine the effects of altered gravity on the aggregation of the nicotinic acetylcholine receptors and the structure of the cytoskeleton in cultured Xenopus embryonic muscle cells. By examining the concordance between results from space flight and the clinostat, we tested whether the slow clinostat is a relevant simulation paradigm. Space-flown cells showed marked changes in the distribution and organization of actin filaments and had a reduced incidence of acetylcholine receptor aggregates at the site of contact with polystyrene beads. Similar effects were found after clinostat rotation. The sensitivity of synaptic receptor aggregation and cytoskeletal morphology suggests that in the microgravity of space cell behavior may be importantly altered.

STS-56 Shuttle Project↗
NASA NTRS1992

The effects of 7.5% NaCl/6% dextran 70 on coagulation and platelet aggregation in humans

The combination solution of 7.5% NaCl/6% dextran 70 (HSD) administered IV gives hemodynamic improvement in the treatment of hemorrhagic hypotension. Since earlier dextran solutions were reported to interfere with blood coagulation, the effects of HSD on the prothrombin time (PT), the activated partial thromboplastin time (APTT), platelet aggregation, and platelet concentration were studied. The HSD mixed with human plasma (1:5 and 1:10) slightly prolonged PT, but had no effect on the APTT, compared with saline controls. The HSD also decreased human platelet aggregation at the 1:5 dilution. In separate mixing studies, the hypertonic saline component of HSD was associated with the prolongation of PT and decreased platelet aggregation. The data from these studies indicate that at its proposed therapeutic dose, HSD is expected to have minimal effect on blood coagulation.

NASA Center ARC↗
NASA NTRSDate not supplied

Evaluation of South Dakota Aggregate as Martian Simulants

This research investigates aggregate sources in South Dakota to simulate martian aggregate for use in future martian concrete infrastructure. This effort supports the Moon to Mars Planetary Autonomous Construction Technology (MMPACT) project lead by the National Aeronautics and Space Administration (NASA). Currently, martian simulants are not produced in large quantities or from many geologic sources. Previous work has primarily focused on tholeiitic basalt even though the martian surface has diverse geology especially in crater locations. Various landing sites were selected to explore martian regolith compositions and textural characteristics. From these results, it was determined that locations with basaltic andesite would best match geological sources in South Dakota. These local regolith sources were then collected and characterized. A comparison between the local and martian aggregate is provided. Ultimately, this work will contribute to binder production for Additive Construction using In-Situ Resource Utilization (ISRU) processing for surface construction.

Aggregate↗
DOE OSTI2020

Low Temperature Aggregation Transitions in N3 and Y6 Acceptors Enable Double‐Annealing Method That Yields Hierarchical Morphology and Superior Efficiency in Nonfullerene Organic Solar Cells

Abstract Thermal transition of organic solar cells (OSCs) constituent materials are often insufficiently researched, resulting in trial‐and‐error rather than rational approaches to annealing strategies to improve domain purity to enhance the power conversion efficiency. Despite the potential utility, little is known about the thermal transitions of the modern high‐performance acceptors Y6 and N3. Here, by using an optical method, it is discovered that the acceptor N3 has a clear solid‐state aggregation transition at 82 °C. This unusually low transition not only explains prior optimization protocols, but the transition informs and enables a double‐annealing method that can fine‐tune aggregation and the device morphology. Compared with 16.6% efficiency for PM6:N3:PC 71 BM control devices, higher efficiency of 17.6% is obtained through the improved protocol. Morphology characterization with x‐ray scattering methods reveals the formation of a multilength scale morphology. Moreover, the double‐annealing method is illustrated and easily transferred and validated with Y6‐based devices, using the transition of Y6 at 102 °C. As a result, the PCE improved from 16.0% to 16.8%. Design of high‐performance acceptors with yet lower aggregation transitions might be required for OSCs to successfully transition to low thermal budget industrial processing methods where annealing temperatures on plastic substrates have to be kept low.

Qin, Yunpeng↗
DOE OSTI2021

Microscopic characterization of alkali-silica reaction (ASR) affected recycled concrete mixtures induced by reactive coarse and fine aggregates

Alkali-silica reaction (ASR) is one of the most detrimental distress mechanisms leading to early deterioration of concrete infrastructure, creating large amounts of construction and demolition waste which however can be transformed into recycled concrete aggregates (RCA). Yet, as ASR is an ongoing distress mechanism, its potential of reoccurrence in RCA could cause adverse effects. Investigation of the crack propagation of RCA concrete revealed that the distress features vary widely thus, indicating different distress mechanisms in all RCA concrete. Concrete made of slightly damaged RCA shows the lease number of cracks yet, wider cracks at high expansion levels. Additionally, the distress in slightly damaged RCA concrete made of reactive coarse aggregate and RCA concrete made of reactive sand, regardless of original damage extent, is governed by cracks propagating through the residual cement paste whereas cracks propagate through the new cement paste in severely damaged RCA made of reactive coarse aggregate.

36 MATERIALS SCIENCE↗
DOE OSTI2023

Strong effect of liquid Fe–S on elastic wave velocity of olivine aggregate: Implication for the low velocity anomaly at the base of the lunar mantle

The origin of the seismic low velocity zone (LVZ) observed at the base of the lunar mantle is important for understanding the nature of the lunar mantle. Liquid Fe–S is considered as a possible candidate of the cause of the LVZ. However, effect of liquid Fe–S on elastic wave velocity of mantle rock has been considered to be minor, according to theoretical estimation based on the high dihedral angle of liquid Fe–S in olivine aggregate observed in previous microstructural analysis of polished sample cross sections. Here, in this work, we carry out direct measurements of elastic wave velocities of liquid Fe–S-bearing olivine aggregate and report strong reduction of the elastic wave velocities in the presence of liquid Fe–S. The effects of liquid Fe–S in olivine aggregates are much more pronounced than the theoretical estimation. Three-dimensional X-ray microtomography analysis reveals that the geometry of liquid Fe–S strongly depends on the size, with larger liquid Fe–S blobs having low aspect ratios, which may predominantly affect elastic wave velocity. Since smaller spherical Fe–S blobs are much more abundant than the larger elongated blobs, conventional dihedral angle analyses based on scanning electron microscope images tend to statistically over-sample smaller blobs and under-sample larger blobs. Our results suggest that the LVZ at the base of the lunar mantle can be explained by the presence of 4.3–5.0 vol.% liquid Fe–S. The LVZ may be a hidden reservoir of highly siderophile elements (HSEs), which may explain the low abundance of HSEs in the lunar mantle compared to the Earth.

58 GEOSCIENCES↗
DOE OSTI2022

Drastically different restructuring of airborne and surface-anchored soot aggregates

Combustion soot particles are fractal aggregates of hydrophobic spherules. Mixing of soot particles with other chemicals during atmospheric processing may partially offset their hydrophobicity, promoting water uptake and structural compaction. Here, we investigated morphological changes in fractal soot particles coated by sulfuric acid and then humidified, both in airborne and surface-bound states. Airborne soot was probed by tandem differential mobility analysis. Surface-bound soot was studied in a controlled microenvironment of a closed cell, using environmental transmission electron microscopy. After humidification, the airborne particles became fully compact, but the deposited particles showed only minor morphological changes despite significant water uptake. Although minor, those changes were detected during both water condensation and evaporation, indicating that condensation-evaporation cycles play an important role in atmospheric soot compaction. Lesser restructuring of deposited aggregates was caused by surface anchoring and coating loss, making anchoring an indispensable tool for preserving morphology of aggregates against changing experimental environment.

54 ENVIRONMENTAL SCIENCES↗
DOE OSTI2025

Minimizing particle aggregation in Sm 2 Fe 17 N 3 powders: A CaO-assisted reduction-diffusion approach

We report a novel synthesis of Sm 2 Fe 17 N 3 powders using a CaO-assisted reduction-diffusion (RD) approach. CaO plays a crucial role during mechanochemical processing – acting both as a dispersant and a surface coating agent, which helps to prevent agglomeration due to sintering of Sm 2 Fe 17 particles during the RD step. Together with the added dispersant, the CaO by-product formed during RD can be easily removed in the washing step resulting in fewer aggregated Sm 2 Fe 17 N 3 particles and lower oxygen contamination in the final product. The impact of varying CaO amounts was examined, and synthesis conditions were optimized to achieve phase-pure Sm 2 Fe 17 N 3 powders with less aggregation of magnetic particles. The powders synthesized with addition of 1 wt% CaO as dispersant exhibited the highest hard-magnetic properties: a coercivity (H c ) of 10.7 kOe and a maximum energy product ((BH) max ) of 17.3 MGOe. By densifying the Sm 2 Fe 17 N 3 powders using high-pressure spark plasma sintering, a bulk magnet with a (BH) max of 21.1 MGOe with 88 % of theoretical density was produced. In conclusion, reducing aggregation of the Sm 2 Fe 17 N 3 increases coercivity and remanence of these magnets.

36 MATERIALS SCIENCE↗