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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 433 records · Page 24
All sourcesNASA NTRSDOE OSTI
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↗
DOE OSTI2014

Influence of aggregated morphology on carbon dioxide uptake of polythiophene conjugated organic networks

Two novel thiophene-based conjugated networks CMPs-TTT and CMPs-DTBT were designed and prepared with different steric configuration building blocks by FeCl{sub 3} oxidative coupling polymerization. UV–vis spectra, FE-SEM and TEM images showed CMPs-TTT and CMPs-DTBT having the different aggregated morphologies. After porous analysis and gas adsorption test, the result showed CO{sub 2} uptake capacity of CMPs-DTBT with amorphous aggregation model is 2.88 times and 2.66 times greater than that of CMPs-TTT with large lamellar structure model at 273 K and 298 K (1.0 bar), respectively. As a result, this communication proved that change the topological structure of the polymer can influence the CO{sub 2} adsorption capacity significantly. - Graphical abstract: Two thiophene-based conjugated networks were prepared with different steric configuration building blocks, and they show various CO{sub 2} uptake capacity and sorption isosteric enthalpies, although they have identical chemical constitution. - Highlights: • Topological-directed design and synthesis two conjugated porous polymers. • Two thiophene-based CMPs show different aggregated morphologies. • They exhibit similar porosity structure and different CO{sub 2} uptake capacity.

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

Light scattering management of dye-sensitized solar cells based on double-layered photoanodes aided by uniform TiO{sub 2} aggregates

Highlights: • A new architecture of double-layered TiO{sub 2} electrodes is presented. • The electrode contains two alternate layers of TiO{sub 2} nanoparticles and aggregates. • The aggregates layers are deposited onto the nanocrystalline layer. • The new design showed improved efficiency compared to conventional cells. - Abstract: This study presents a new double-layered TiO{sub 2} film containing a nanocrystalline under-layer and a uniform, sponge-like light scattering over-layer for dye-sensitized solar cells (DSCs) application. The over-layer is composed of 2-μm-diameter uniform aggregates, containing small nanoparticles with the average grain size of 20 nm. X-ray diffraction reveals that the light scattering layer has a mixture of anatase and rutile phases, whereas the nanocrystalline layer has a pure anatase phase. Ultraviolet–visible (UV–vis) spectra show that the light scattering layer has lower band gap energy than the nanocrystalline under-layer, extending the absorption of TiO{sub 2} into visible region. Diffuse reflectance spectroscopy demonstrates that the double-layered electrode enjoyed better light scattering ability. The double-layered DSC shows the highest power conversion efficiency of 7.69% and incident photon-to-current efficiency of 88% as a result of higher light harvesting and less recombination which is demonstrated by electrochemical impedance spectroscopy.

36 MATERIALS SCIENCE↗
DOE OSTI2018

Hierarchical Cu nanoparticle-aggregated cages with high catalytic activity for reduction of 4-nitrophenol and carbon dioxide

Highlights: • Synthesizing a challenging structure, hierarchical ∼10 nm Cu NP-aggregated sub-micro cages. • Cu cages showed an excellent catalytic activity in the reduction of 4-nitrophenol by NaBH{sub 4}. • This is the first report on using a Cu NP-based heterogeneous catalyst for the hydrogenation CO{sub 2} to formate. - Abstract: Hierarchical ∼10 nm Cu nanoparticle (NP)-aggregated sub-micro cage catalysts (diameter: ∼800 nm) with a hollow interior and porous shell were prepared from SiO{sub 2} encapsulated Cu{sub 2}O nanoparticle aggregates (NPAs) using a facile and scalable method. The Cu cages were analyzed by field emission-scanning electron microscopy (FE-SEM), energy-dispersed X-ray (EDX), transmission electron microscopy (TEM), high-resolution TEM, selected area electron diffraction (SAED), X-ray diffraction (XRD) and Brunauer-Emmett-Teller (BET). Owing to the small primary Cu NPs and characteristic porous shell and hollow interior, the Cu cages showed an extraordinarily high catalytic activity in the reduction of 4-nitrophenol by NaBH{sub 4} in aqueous solution. The activity factor (K = 520 s{sup −1} g{sup −1}) is approximately 2.8 times greater than the previous highest K value of unsupported Cu catalysts. In addition, the excellent catalytic activity of the Cu cages in hydrogenation of CO{sub 2} to formate, with a TON value of 58 at 200 °C, was comparable to that of various noble metal-supported heterogeneous catalysts and surpassed the vast majority of homogeneous first-row transition metal catalysts.

77 NANOSCIENCE AND NANOTECHNOLOGY↗
DOE OSTI2015

Formation and Growth of Stacking Fault Tetrahedra in Ni via Vacancy Aggregation Mechanism

Using molecular dynamics simulations, the formation and growth of stacking fault tetrahedra (SFT) are captured by vacancy cluster diffusion and aggregation mechanisms in Ni. The vacancytetrahedron acts as a nucleation point for SFT formation. Simulations show that perfect SFT can grow to the next size perfect SFT via a vacancy aggregation mechanism. The stopping and range of ions in matter (SRIM) calculations and transmission electron microscopy (TEM) observations reveal that SFT can form farther away from the initial cascade-event locations, indicating the operation of diffusion-based vacancy-aggregation mechanism.

74 ATOMIC AND MOLECULAR PHYSICS↗
DOE OSTI2014

Varicella-zoster virus induces the formation of dynamic nuclear capsid aggregates

The first step of herpesviruses virion assembly occurs in the nucleus. However, the exact site where nucleocapsids are assembled, where the genome and the inner tegument are acquired, remains controversial. We created a recombinant VZV expressing ORF23 (homologous to HSV-1 VP26) fused to the eGFP and dually fluorescent viruses with a tegument protein additionally fused to a red tag (ORF9, ORF21 and ORF22 corresponding to HSV-1 UL49, UL37 and UL36). We identified nuclear dense structures containing the major capsid protein, the scaffold protein and maturing protease, as well as ORF21 and ORF22. Correlative microscopy demonstrated that the structures correspond to capsid aggregates and time-lapse video imaging showed that they appear prior to the accumulation of cytoplasmic capsids, presumably undergoing the secondary egress, and are highly dynamic. Our observations suggest that these structures might represent a nuclear area important for capsid assembly and/or maturation before the budding at the inner nuclear membrane. - Highlights: • We created a recombinant VZV expressing the small capsid protein fused to the eGFP. • We identified nuclear dense structures containing capsid and procapsid proteins. • Correlative microscopy showed that the structures correspond to capsid aggregates. • Procapsids and partial capsids are found within the aggregates of WT and eGFP-23 VZV. • FRAP and FLIP experiments demonstrated that they are dynamic structures.

60 APPLIED LIFE SCIENCES↗
DOE OSTI2015

Rapid assessment of human amylin aggregation and its inhibition by copper(II) ions by laser ablation electrospray ionization mass spectrometry with ion mobility separation

Native electrospray ionization (ESI) mass spectrometry (MS) is often used to monitor noncovalent complex formation between peptides and ligands. The relatively low throughput of this technique, however, is not compatible with extensive screening. Laser ablation electrospray ionization (LAESI) MS combined with ion mobility separation (IMS) can analyze complex formation and provide conformation information within a matter of seconds. Islet amyloid polypeptide (IAPP) or amylin, a 37-amino acid residue peptide, is produced in pancreatic beta-cells through proteolytic cleavage of its prohormone. Both amylin and its precursor can aggregate and produce toxic oligomers and fibrils leading to cell death in the pancreas that can eventually contribute to the development of type 2 diabetes mellitus. The inhibitory effect of the copper(II) ion on amylin aggregation has been recently discovered, but details of the interaction remain unknown. Finding other more physiologically tolerated approaches requires large scale screening of potential inhibitors. In this paper, we demonstrate that LAESI-IMS-MS can reveal the binding stoichiometry, copper oxidation state, and the dissociation constant of human amylin–copper(II) complex. The conformations of hIAPP in the presence of copper(II) ions were also analyzed by IMS, and preferential association between the β-hairpin amylin monomer and the metal ion was found. The copper(II) ion exhibited strong association with the —HSSNN– residues of the amylin. In the absence of copper(II), amylin dimers were detected with collision cross sections consistent with monomers of β-hairpin conformation. When copper(II) was present in the solution, no dimers were detected. Thus, the copper(II) ions disrupt the association pathway to the formation of β-sheet rich amylin fibrils. Using LAESI-IMS-MS for the assessment of amylin–copper(II) interactions demonstrates the utility of this technique for the high-throughput screening of potential inhibitors of amylin oligomerization and fibril formation. Finally and more generally, this rapid technique opens the door for high-throughput screening of potential inhibitors of amyloid protein aggregation.

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

Aggregation Kinetics of Hematite Particles in the Presence of Outer Membrane Cytochrome OmcA of Shewanella oneidenesis MR-1

The aggregation behavior of 9, 36, and 112 nm hematite particles was studied in the presence of OmcA, a bacterial extracellular protein, in aqueous dispersions at pH 5.7 through time-resolved dynamic light scattering, electrophoretic mobility, and circular dichroism spectra, respectively. At low salt concentration, the attachment efficiencies of hematite particles in all sizes first increased, then decreased, and finally remained stable with the increase of OmcA concentration, indicating the dominant interparticle interaction changed along with the increase in the protein-to-particle ratio. Nevertheless, at high salt concentration, the attachment efficiencies of all hematite samples gradually decreased with increasing OmcA concentration, which can be attributed to increasing steric force. Additionally, the aggregation behavior of OmcA-hematite conjugates was more correlated to total particle-surface area than primary particle size. It was further established that OmcA could stabilize hematite nanoparticles more efficiently than bovine serum albumin (BSA), a model plasma protein, due to the higher affinity of OmcA to hematite surface. This study highlighted the effects of particle properties, solution conditions, and protein properties on the complicated aggregation behavior of protein-nanoparticle conjugates in aqueous environments.

59 BASIC BIOLOGICAL SCIENCES↗
DOE OSTI2020

Stochastically Realized Observables for Excitonic Molecular Aggregates

In this work, we show that a stochastic approach enables calculations of the optical properties of large 2-dimensional and nanotubular excitonic molecular aggregates. Previous studies of such systems relied on numerically diagonalizing the dense and disordered Frenkel Hamiltonian, which scales approximately as $\mathcal{O}$($N$ 3 ) for $N$ dye molecules. Our approach scales much more efficiently as $\mathcal{O}$($N$ log($N$)), enabling quick study of systems with a million of coupled molecules on the micrometer size scale. We calculate several important experimental observables, including the optical absorption spectrum and density of states, and develop a stochastic formalism for the participation ratio. Quantitative agreement with traditional matrix diagonalization methods is demonstrated for both small- and intermediate-size systems. The stochastic methodology enables the study of the effects of spatial-correlation in site energies on the optical signatures of large 2D aggregates. Our results demonstrate that stochastic methods present a path forward for screening structural parameters and validating experiments and theoretical predictions in large excitonic aggregates.

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

Zinc Phthalocyanine–Phosphonic Acid Monolayers on ITO: Influence of Molecular Orientation, Aggregation, and Tunneling Distance on Charge-Transfer Kinetics

Efficient charge harvesting at electrodes is critical for the effective performance of organic photovoltaics and is strongly influenced by the first molecular monolayer at the transparent conducting oxide electrode. In this work, we introduce a study of the relationship between molecular orientation and tunneling distance on charge-transfer rates between a tethered sub-monolayer/monolayer of phosphonic acid (PA)-functionalized Zn phthalocyanines (ZnPcs) and an indium tin oxide (ITO) surface by a combination of electrochemical techniques and waveguide tools such as attenuated total reflectance (ATR) UV–vis spectroscopy and potential-modulated ATR (PM-ATR) spectroelectrochemistry. The distance between the main chromophore and PA anchoring group was modulated by an aliphatic carbon of various lengths (n = 3, 9, 10, or 11) that resulted in an extended distance of 7–18 Å between the ZnPcs and the ITO surface. Modified ITO surfaces were composed of monomeric and aggregated subpopulations of ZnPcs with molecular orientations predominantly in-plane (36–39°) and out-of-plane (72–75°), respectively. Charge-transfer rate constants (k s,opt ) were measured using PM-ATR. For a given tether length, the aggregated subpopulations exhibit higher ks,opt values compared to the monomeric subpopulations. Furthermore, the observed k s,opt values had an exponential dependence on the effective tunneling distance with a decay constant (β) that ranged from 0.32 to 0.47 Å –1 , depending on the chromophore orientation and aggregation state. The fastest charge-transfer rate constants were found for the chromophores with the smallest tunneling distance (n = 3). A k s,opt of 3.9 × 10 4 s –1 represents the fastest rate constant measured by PM-ATR for a PA-functionalized ZnPc chromophore tethered to an ITO waveguide electrode.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2014

The effects of side-chain-induced disorder on the emission spectra and quantum yields of oligothiophene nano-aggregates. A combined experimental and MD-TDDFT study

Oligomeric thiophenes are commonly-used components in organic electronics and solar cells. These molecules stack and/or aggregate readily under the processing conditions used to form thin films for these applications, significantly altering their optical and charge-transport properties. To determine how these effects depend on the substitution pattern of the thiophene main chains, nano-aggregates of three sexi-thiophene (6T) oligomers having different alkyl substitution patterns were formed using solvent poisoning techniques and studied using steady-state and time-resolved emission spectroscopy. The results indicate the substantial role played by the side-chain substituents in determining the emissive properties of these species. Both the measured spectral changes and their dependence on substitution are well modeled by combined quantum chemistry and molecular dynamics simulations. The simulations connect the side-chain-induced disorder, which determines the favorable chain packing configurations within the aggregates, with their measured electronic spectra.

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

Modulation of Tropical Convection-Circulation Interaction by Aerosol Indirect Effects in Convective Self-Aggregation Simulations of a Gray Zone Global Model

Disentangling the response of tropical convective updrafts to enhanced aerosol concentrations has been challenging. Leading theories for explaining the influence of aerosol concentrations on tropical convection are based on the dynamical response of convection to changes in cloud microphysics, neglecting possible changes in the environment. In recent years, global convection-permitting models (GCPM) have been developed to circumvent problems arising from imposing artificial scale separation on physical processes associated with deep convection. Here, we use a global model in the convective gray zone that partially simulates deep convection to investigate how enhanced concentrations of aerosols that act as cloud condensate nuclei (CCN) impact tropical convection features by modulating the convection-circulation interaction. Results from a pair of idealized non-rotating radiative-convective equilibrium simulations show that the enhanced CCN concentration leads to weaker large-scale circulation, the closeness of deep convective systems to the moist cluster edges, and more mid-level cloud water at an equilibrium state in which convective self-aggregation occurred. Correspondingly, the enhanced CCN concentration modulates how the physical processes that support or oppose convective aggregation maintain the aggregated state at equilibrium. Overall, the enhanced CCN concentration facilitates the development of deep convection in a drier environment but reduces mean precipitation. Our results emphasize the importance of allowing atmospheric phenomena to evolve continuously across spatial and temporal scales in simulations when investigating the response of tropical convection to changes in cloud microphysics.

54 ENVIRONMENTAL SCIENCES↗
DOE OSTI2025

Radiation damages the silicates present in polyphasic mineral aggregates causing concrete’s degradation

While many U.S. nuclear power plants have submitted Subsequent License Renewal Application to operate beyond 60 years, others are already considering Operations Beyond Eighty years. In such cases, concrete biological shields are exposed to neutron and gamma radiation exceeding prescribed thresholds. Radiation-induced volumetric expansion (RIVE), extensively studied in single crystals, may also contribute to the degradation of polycrystalline aggregates. Since minerals differ in atomic structure and chemistry, radiation can affect them in distinct ways. This study examines quartzite, marble, and limestone to evaluate how irradiation affects their physical attributes and chemical reactivity. Results show crystalline silicates experience significant RIVE damage and enhanced reactivity in alkaline solutions compared to non-irradiated phases. Enhanced intra- and inter-granular dissolution could compromise aggregate integrity. An empirical correlation links silicate dissolution rate to atomic constraints (density, rigidity) and radiation dose, providing a predictive framework for estimating changes in silicate aggregate properties within radiation-exposed concrete.

Bouissonnié, Arnaud [Univ. of California, Los Ange↗
DOE OSTI2016

Comparison of solution-mixed and sequentially processed P3HT: F4TCNQ films: effect of doping-induced aggregation on film morphology

Doping polymeric semiconductors often drastically reduces the solubility of the polymer, leading to difficulties in processing doped films. Here, we compare optical, electrical, and morphological properties of P3HT films doped with F4TCNQ, both from mixed solutions and using sequential solution processing with orthogonal solvents. We demonstrate that sequential doping occurs rapidly (<1 s), and that the film doping level can be precisely controlled by varying the concentration of the doping solution. Furthermore, the choice of sequential doping solvent controls whether dopant anions are included or excluded from polymer crystallites. Atomic force microscopy (AFM) reveals that sequential doping produces significantly more uniform films on the nanoscale than the mixed-solution method. In addition, we show that mixed-solution doping induces the formation of aggregates even at low doping levels, resulting in drastic changes to film morphology. Sequentially coated films show 3–15 times higher conductivities at a given doping level than solution-doped films, with sequentially doped films processed to exclude dopant anions from polymer crystallites showing the highest conductivities. In conclusion, we propose a mechanism for doping induced aggregation in which the shift of the polymer HOMO level upon aggregation couples ionization and solvation energies. To show that the methodology is widely applicable, we demonstrate that several different polymer:dopant systems can be prepared by sequential doping.

14 SOLAR ENERGY↗
DOE OSTI2024

Unravelling the origin of reaction-driven aggregation and fragmentation of atomically dispersed Pt catalyst on ceria support

Metal–support interaction plays a crucial role in governing the stability and activity of atomically dispersed platinum catalysts on ceria support. The migration and aggregation of platinum atoms during the catalytic reaction leads to the redistribution of active sites. In this study, by utilizing a multimodal characterization scheme, we observed the aggregation of platinum atoms at high temperatures under reverse water gas shift reaction conditions and the subsequent fragmentation of platinum clusters, forming “single atoms” upon cooling. Theoretical simulations of both effects uncovered the roles of carbon monoxide binding on perimeter Pt sites in the clusters and hydrogen coverage in the aggregation and fragmentation mechanisms. Finally, this study highlights the complex effects of adsorbate and supports interactions with metal sites in Pt/ceria catalysts that govern their structural transformations under in situ conditions.

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

Aggregate data‐driven dynamic modeling of active distribution networks with DERs for voltage stability studies

Abstract Electric distribution networks increasingly host distributed energy resources based on power electronic converter (PEC) toward active distribution networks (ADN). Despite advances in computational capabilities, electromagnetic transient models are limited in scalability because of their reliance on exact data about the distribution system and each of its components. Similarly, the use of the DER_A model, which is intended to examine the combined dynamic behavior of many DERs, is limited by the difficulty in parameterization. There is a need for improved dynamic models of DERs for use in large power system simulations for stability analysis. This paper proposes an aggregate model‐free, data‐driven approach for deriving a dynamic partitioned model (DPM) of ADNs. Detailed residential distribution feeders were first developed, including PEC‐based DERs and composite load models (CMLDs), from which the aggregated DPM was derived. The performance was evaluated through various case studies and validated against the detailed ADN model and state‐of‐the‐art DER_A model with CMLD. The data‐driven DPM achieved a of over 90%, accurately representing the aggregated dynamic behavior of ADNs. Furthermore, the DPM significantly accelerated the simulation process with a computational speedup of 68 times compared to the detailed ADN and a 3.5 times speedup compared to the DER_A CMLD model.

42 ENGINEERING↗