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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 505 records · Page 28
All sourcesNASA NTRSDOE OSTI
NASA NTRS2016

A Fragment-Cloud Model for Breakup of Asteroids with Varied Internal Structures

As an asteroid descends toward Earth, it deposits energy in the atmosphere through aerodynamic drag and ablation. Asteroid impact risk assessments rely on energy deposition estimates to predict blast overpressures and ground damage that may result from an airburst, such as the one that occurred over Chelyabinsk, Russia in 2013. The rates and altitudes at which energy is deposited along the entry trajectory depend upon how the bolide fragments, which in turn depends upon its internal structure and composition. In this work, we have developed an analytic asteroid fragmentation model to assess the atmospheric energy deposition of asteroids with a range of structures and compositions. The modeling approach combines successive fragmentation of larger independent pieces with aggregate debris clouds released with each fragmentation event. The model can vary the number and masses of fragments produced, the amount of mass released as debris clouds, the size-strength scaling used to increase the robustness of smaller fragments, and other parameters. The initial asteroid body can be seeded with a distribution of independent fragment sizes amid a remaining debris mass to represent loose rubble pile conglomerations, can be given an outer regolith later, or can be defined as a coherent or fractured monolith. This approach enables the model to represent a range of breakup behaviors and reproduce detailed energy deposition features such as multiple flares due to successive burst events, high-altitude regolith blow-off, or initial disruption of rubble piles followed by more energetic breakup of the constituent boulders. These capabilities provide a means to investigate sensitivities of ground damage to potential variations in asteroid structure.

Asteroid↗
DOE OSTI2018

Internal influences of hydrolysis conditions on rutile TiO2 pigment production via short sulfate process

Highlights: • A novel short sulfate process was proposed to produce rutile TiO{sub 2} pigment. • Effects and internal influences of hydrolysis conditions were investigated in detail. • Intrinsic relationship between hydrolysis conditions and pigment properties were revealed. - Abstract: Rutile TiO{sub 2} white pigment was prepared via short sulfate process by using the unenriched industrial TiOSO{sub 4} solution as titanium source through authigenic seed hydrolysis process. The effects and internal influences of hydrolysis conditions on the structure, particle size distribution and pigment properties for the as-synthesized samples were investigated, involving the inducing hydrolysis water volume ratio, ripening time and hydrolysis time after the second boiling point. These hydrolysis factors influenced the number and quality of the initial formed hydrolysis nuclei, the crystal growth and the particle aggregation velocity, eventually determined the pigment properties. And the conditions had internal mathematical regression correlation with crystal structure, particle polydispersity index and pigment properties. The optimal inducing hydrolysis water volume ratio is of 0.123, ripening time is of 29.05 min, and hydrolysis time is of 2.6 h.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2025

Plasmon Dynamics Driven by Aggregation of Tris(2,2′-bipyridine)ruthenium(II)-Functionalized Gold Nanoparticles Probed by XANES and Transient Absorption Spectroscopy

Energy conversion dynamics is critical for advancing next-generation photovoltaics, optoelectronics, and light-harvesting technologies. Noble metal plasmonic nanoparticles play a pivotal role as nanoscale electromagnetic confinement structures, driving photon-induced chemical reactions. In this study, we explore the effects of [Ru(bpy) 3 ] 2+ functionalization and aggregation on citrate-capped gold nanoparticles (AuNPs) of 40 and 100 nm diameters, focusing on molecule-plasmon interactions and their influence on electronic and energy dissipation properties. X-ray absorption near-edge spectroscopy (XANES) revealed that [Ru(bpy) 3 ] 2+ functionalization induces controlled aggregation without altering the oxidation state of gold. A more pronounced white-line intensity is observed in 40 nm AuNPs, consistent with greater s–p–d hybridization and a higher density of surface states, likely influenced by both nanoparticle size and aggregation. Transient absorption (TA) spectroscopy highlights faster electron–phonon relaxation dynamics in aggregated 40 nm nanoparticles, which is attributed to increased electron delocalization and more efficient coupling to the phonon bath. In contrast, 100 nm nanoparticles exhibit minimal changes due to a lower degree of aggregation. Interestingly, we observe that enhanced electron–phonon coupling in aggregated nanoparticles coincides with a slowing of electron–electron scattering. These observations suggest a competitive interplay between the two relaxation pathways, where enhanced energy transfer to the lattice in aggregated systems can suppress electronic thermalization. In conclusion, these findings underscore the critical role of nanoparticle size, aggregation, and molecule–surface interactions in modulating plasmonic dynamics and excited-state lifetimes and further provide valuable insights into designing tailored plasmonic systems with transformative potential for sensing, catalysis, and energy conversion.

36 MATERIALS SCIENCE↗
DOE OSTI2021

Effect of Al on the formation and structure of alkali-silica reaction products

The use of Al-rich supplementary cementitious materials can effectively reduce the expansion of concrete caused by alkali-silica reaction (ASR). However, the role of Al in mitigating the formation and structure of ASR products is only poorly understood, since direct investigation of the reaction in the micro-scale veins of aggregates is difficult. Recent successful synthesis of ASR products provides a unique opportunity to directly assess the role of Al in ASR. In this study, the effect of Al on the formation and structure of ASR products synthesized at 40 and 80 °C is investigated. It is found that the presence of Al in concentration lower than 0.1 mM neither prevents ASR nor alters the structure of the crystalline ASR products formed at 40 °C. However, formation of the crystalline ASR product at 80 °C is lowered at higher Al content due to the formation of a zeolitic precursor.

36 MATERIALS SCIENCE↗
DOE OSTI2023

Exploring NaCl-PuCl 3 molten salts with machine learning interatomic potentials and graph theory

Actinide molten salts are the basis of the liquid fuels used in molten salt reactors. Due to the inherent difficulties associated with high temperature and hazardous conditions, experimental investigations of fundamental properties of these materials are usually challenging. In this work, we describe the structure and transport of NaCl-PuCl 3 mixtures using computational techniques. Three compositions were considered (16, 25, and 36 mol% PuCl 3 ) over a temperature range (730 – 1257K) using ab initio molecular dynamics, which provided the necessary data sets for training machine learned interatomic potentials. Further, molecular dynamics simulations based on these potentials were then used to determine structure and transport properties. A substantial change was noted in the structure factor when increasing the PuCl 3 content from 25 to 36 mol%. This change is linked to the aggregation of larger Pu 3+ clusters. In addition, the similarity of the atomic environments of metal cations in molten salt systems to their solid states counterparts was investigated using an unsupervised learning technique. Finally, graph theory was employed to explore the structure and size of actinide networks. Consistent with the structure factor, a dense Pu 3+ intermolecular structure is observed within the 36 mol% PuCl 3 mixture. The structure of cation-cation inter-junctions is also discussed. In all cases, the diffusion of Pu 3+ is significantly lower than that of Na + and Cl - .

36 MATERIALS SCIENCE↗
DOE OSTI2019

Inhomogeneous Distribution of Cationic Surfactants around Anionic Molecular Clusters

An interesting phenomenon is reported when uranyl peroxide nanoclusters U 60 (Li 48+ m K 12 (OH) m [UO 2 (O 2 )(OH)] 60 (H 2 O) n , m ≈20 and n ≈310) interact with a small number of cationic surfactant molecules. Cationic surfactant molecules do not distribute evenly around the U 60 clusters during the interaction as expected. Instead, a small fraction of U 60 clusters attract almost all the surfactant molecules, leading to the self-assembly into supramolecular structures by using surfactant–U 60 complexes as building locks, and later further aggregate and precipitate based on hydrophobic interaction, whereas the rest of the clusters remained unbounded soluble macroions in bulk dispersion. This phenomenon nicely demonstrates a unique feature of macroion solutions. Furthermore, considering that Debye–Hückel approximation is no longer valid in such solutions, the competition between the local electrostatic interaction and hydrophobic interaction becomes important to regulate the solution behaviors of macroions.

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

Strongly Anisotropic Magnesiowüstite in Earth's Lower Mantle

Here, the juxtaposition of a liquid iron-dominant alloy against a mixture of silicate and oxide minerals at Earth’s core–mantle boundary is associated with a wide range of complex seismological features. One category of observed structures is ultralow-velocity zones, which are thought to correspond to either aggregates of partially molten material or solid, iron-enriched assemblages. We measured the phonon dispersion relations of (Mg,Fe)O magnesiowüstite containing 76 mol% FeO, a candidate ultralow-velocity zone phase, at high pressures using high energy-resolution inelastic x-ray scattering. From these measurements, we find that magnesiowüstite becomes strongly elastically anisotropic with increasing pressure, potentially contributing to a significant proportion of seismic anisotropy detected near the base of the mantle.

58 GEOSCIENCES↗
DOE OSTI2021

Polarized X-ray scattering measures molecular orientation in polymer-grafted nanoparticles

Polymer chains are attached to nanoparticle surfaces for many purposes, including altering solubility, influencing aggregation, dispersion, and even tailoring immune responses in drug delivery. The most unique structural motif of polymer-grafted nanoparticles (PGNs) is the high-density region in the corona where polymer chains are stretched under significant confinement, but orientation of these chains has never been measured because conventional nanoscale-resolved measurements lack sensitivity to polymer orientation in amorphous regions. Here, we directly measure local chain orientation in polystyrene grafted gold nanoparticles using polarized resonant soft X-ray scattering (P-RSoXS). Using a computational scattering pattern simulation approach, we measure the thickness of the anisotropic region of the corona and extent of chain orientation within it. These results demonstrate the power of P-RSoXS to discover and quantify orientational aspects of structure in amorphous soft materials and provide a framework for applying this emerging technique to more complex, chemically heterogeneous systems in the future.

77 NANOSCIENCE AND NANOTECHNOLOGY↗
DOE OSTI2024

Probing the state of hydrogen in δ − AlOOH at mantle conditions with machine learning potential

Hydrous and nominally anhydrous minerals are a fundamental class of solids of enormous significance to geophysics. They are the water carriers in the deep geological water cycle and impact structural, elastic, plastic, and thermodynamic properties and phase relations in Earth's forming aggregates (rocks). They play a critical role in the geochemical and geophysical processes that shape the planet. Their complexity has prevented predictive calculations of their properties, but progress in materials simulations ushered by machine-learning potentials is transforming this state of affairs. Here, we adopt a hybrid approach that combines deep learning potentials (DPs) with the strongly constrained and appropriately normed meta-generalized gradient approximation functional to simulate a prototypical hydrous system. We illustrate the success of this approach to simulate δ − AlOOH ( δ ) , a phase capable of transporting water down to near the core-mantle boundary of the Earth ( ∼ 2900 km depth and ∼ 135 GPa ) in subducting slabs. A high-throughput sampling of phase space using molecular dynamics simulations with DPs sheds light on the hydrogen-bond behavior and proton diffusion at geophysical conditions. These simulations provide a pathway for a deeper understanding of these crucial components that shape Earth's internal state. Published by the American Physical Society 2024

Luo, Chenxing (ORCID:0000000341166851)↗
NASA NTRS1986

An optimization model for the US Air-Traffic System

A systematic approach for monitoring U.S. air traffic was developed in the context of system-wide planning and control. Towards this end, a network optimization model with nonlinear objectives was chosen as the central element in the planning/control system. The network representation was selected because: (1) it provides a comprehensive structure for depicting essential aspects of the air traffic system, (2) it can be solved efficiently for large scale problems, and (3) the design can be easily communicated to non-technical users through computer graphics. Briefly, the network planning models consider the flow of traffic through a graph as the basic structure. Nodes depict locations and time periods for either individual planes or for aggregated groups of airplanes. Arcs define variables as actual airplanes flying through space or as delays across time periods. As such, a special case of the network can be used to model the so called flow control problem. Due to the large number of interacting variables and the difficulty in subdividing the problem into relatively independent subproblems, an integrated model was designed which will depict the entire high level (above 29000 feet) jet route system for the 48 contiguous states in the U.S. As a first step in demonstrating the concept's feasibility a nonlinear risk/cost model was developed for the Indianapolis Airspace. The nonlinear network program --NLPNETG-- was employed in solving the resulting test cases. This optimization program uses the Truncated-Newton method (quadratic approximation) for determining the search direction at each iteration in the nonlinear algorithm. It was shown that aircraft could be re-routed in an optimal fashion whenever traffic congestion increased beyond an acceptable level, as measured by the nonlinear risk function.

Mulvey, J. M.↗
NASA NTRS1985

Meteoritic constraints on processes in the solar nebula

The origin of chondritic meteorites is discussed. The characteristics of the chondrite subtypes are shown, and the fine structure of chondrites is described in terms of the three principal categories of aggregated objects present in chondrites: chondrules, Ca,Al-rich inclusions (CAIs), and matrix. Four possibilities for the origin of these components are considered, leading to four important constraints on the chondrite-forming processes, based on mineralogy and astrophysics. It is concluded that the chondrules and CAIs were formed in the solar nebula at a radial distance of about 3 AU. Some type of transient high-energy event or process, operating in zones of dust enrichment, furnished the high temperatures needed to process the chondrules and CAIs. These objects cooled on a time scale of minutes, then on a similarly short time scale began to aggregate, together with dust, into chondritic masses having approximately the solar proportions of major condensable elements.

Wood, J. A.↗
NASA NTRS1990

Fractal dimension of bioconvection patterns

Shallow cultures of the motile algal strain, Euglena gracilis, were concentrated to 2 x 10 to the 6th organisms per ml and placed in constant temperature water baths at 24 and 38 C. Bioconvective patterns formed an open two-dimensional structure with random branches, similar to clusters encountered in the diffusion-limited aggregation (DLA) model. When averaged over several example cultures, the pattern was found to have no natural length scale, self-similar branching, and a fractal dimension (d about 1.7). These agree well with the two-dimensional DLA.

Noever, David A.↗
DOE OSTI2022

Aggregation‐Induced Emission and Circularly Polarized Luminescence Duality in Tetracationic Binaphthyl‐Based Cyclophanes

Abstract Here, we report an approach to the synthesis of highly charged enantiopure cyclophanes by the insertion of axially chiral enantiomeric binaphthyl fluorophores into the constitutions of pyridinium‐based macrocycles. Remarkably, these fluorescent tetracationic cyclophanes exhibit a significant AIE compared to their neutral optically active binaphthyl precursors. A combination of theoretical calculations and time‐resolved spectroscopy reveal that the AIE originates from limited torsional vibrations associated with the axes of chirality present in the chiral enantiomeric binaphthyl units and the fine‐tuning of their electronic landscape when incorporated within the cyclophane structure. Furthermore, these highly charged enantiopure cyclophanes display CPL responses both in solution and in the aggregated state. This unique duality of AIE and CPL in these tetracationic cyclophanes is destined to be of major importance in future development of photonic devices and bio‐applications.

Garci, Amine↗
DOE OSTI2022

Aggregation-Induced Emission and Circularly Polarized Luminescence Duality in Tetracationic Binaphthyl-Based Cyclophanes

Here, we report an approach to the synthesis of highly charged enantiopure cyclophanes by the insertion of axially chiral enantiomeric binaphthyl fluorophores into the constitutions of pyridinium-based macrocycles. Remarkably, these fluorescent tetracationic cyclophanes exhibit a significant AIE compared to their neutral optically active binaphthyl precursors. A combination of theoretical calculations and time-resolved spectroscopy reveal that the AIE originates from limited torsional vibrations associated with the axes of chirality present in the chiral enantiomeric binaphthyl units and the fine-tuning of their electronic landscape when incorporated within the cyclophane structure. Furthermore, these highly charged enantiopure cyclophanes display CPL responses both in solution and in the aggregated state. This unique duality of AIE and CPL in these tetracationic cyclophanes is destined to be of major importance in future development of photonic devices and bio-applications.

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

Ionic liquid structure, dynamics, and electrosorption in carbon electrodes with bimodal pores and heterogeneous surfaces

In this paper, we investigate the aggregation, diffusion, and resulting electrochemical behavior of ionic liquids inside carbon electrodes with complex pore architectures and surface chemistries. Carbide-derived carbons (CDCs) with bimodal porosities and defunctionalized or oxidized electrode surfaces served as model electrode materials. Our goal was to obtain a fundamental understanding of room-temperature ionic liquid ion orientation, mobility, and electrosorption behavior. Neat 1-octyl-3-methylimidazolium bis(trifluoromethylsulfonyl)imide confined in CDCs was studied using an integrated experimental and modeling approach, consisting of quasielastic neutron scattering, small-angle neutron scattering, X-ray pair distribution function analysis, and electrochemical measurements, which were combined with molecular dynamics simulations. Our analysis shows that surface oxygen groups increase the diffusion of confined electrolytes. Consequently, the ions become more than twice as mobile in oxygen-rich pores. Although greater self-diffusion of ions translates into higher electrochemical mobilities in oxidized pores, bulk-like behavior of ions dominates in the larger mesopores and increases the overall capacitance in defunctionalized pores. Experimental results highlight strong confinement and surface effects of carbon electrodes on electrolyte behavior, and molecular dynamics simulations yield insight into diffusion and capacitance differences in specific pore regions. Finally, we demonstrate the significance of surface defects on electrosorption dynamics of complex electrolytes in hierarchical pore architectures of supercapacitor electrodes.

36 MATERIALS SCIENCE↗
DOE OSTI2024

Investigation of Cyrene organosolv fractionation of softwood biomass and alkaline post-incubation

Cyrene organosolv fractionation effectively extracted 78% of lignin from recalcitrant softwood biomass pine at a mild temperature of 120°C. However, the enzymatic conversion of the fractionated cellulose-rich solid did not improve significantly. Alkali post-incubation of the fractionated cellulose fraction notably enhanced the glucan conversion. This phenomenon has also been observed in other organosolv processes, but how this approach transforms pretreated biomass has not yet been comprehensively investigated. In this study, small-angle X-ray scattering (SAXS) was employed to understand the structural changes in biomass during fractionation and post-incubation at the nanometer scale. Further, no lignin aggregation was found on the microfibrils, whereas the distance between the microfibrils increased after pretreatment and decreased after alkaline post-incubation. These results suggests that the Cyrene molecules remained between the microfibrils and were removed by post-incubation. In addition, the pine lignin recovered after pretreatment was characterized by NMR to understand the impact of Cyrene pretreatment on the lignin structure.

09 BIOMASS FUELS↗